Martin Head-Gordon

Martin Head-Gordon's AcademicInfluence.com Rankings

Martin Head-Gordon

Chemistry

#305

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#594

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Quantum Chemistry

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chemistry Degrees

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Chemistry

Martin Head-Gordon's Degrees

PhD Chemistry University of California, Berkeley

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According to Wikipedia, Martin Philip Head-Gordon is a professor of chemistry at the University of California, Berkeley, and Lawrence Berkeley National Laboratory working in the area of computational quantum chemistry. He is a member of the International Academy of Quantum Molecular Science.

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Martin Head-Gordon's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. (2008) (8435)
A fifth-order perturbation comparison of electron correlation theories (1989) (5801)
Quadratic configuration interaction. A general technique for determining electron correlation energies (1987) (3326)
Systematic optimization of long-range corrected hybrid density functionals. (2008) (2554)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
MP2 energy evaluation by direct methods (1988) (2122)
Advances in methods and algorithms in a modern quantum chemistry program package. (2006) (2045)
Single-reference ab initio methods for the calculation of excited states of large molecules. (2005) (2041)
Toward a systematic molecular orbital theory for excited states (1992) (1832)
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. (2004) (1312)
A direct MP2 gradient method (1990) (1245)
A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation (1999) (1209)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange (2003) (1192)
Gaussian‐1 theory: A general procedure for prediction of molecular energies (1989) (1141)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals (2017) (1115)
Current status of the AMOEBA polarizable force field. (2010) (1023)
Semi-direct algorithms for the MP2 energy and gradient (1990) (966)
Simulated Quantum Computation of Molecular Energies (2005) (909)
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer (1994) (674)
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions (1994) (540)
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals (2003) (489)
ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy. (2014) (454)
Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. (2006) (440)
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group (2002) (424)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. (2007) (423)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. (2016) (421)
Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products (2018) (418)
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. (2004) (411)
Size-consistent Brueckner theory limited to double substitutions (1989) (403)
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package (2000) (388)
Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets. (2011) (371)
Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth (2018) (360)
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations (1988) (354)
Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model. (2016) (347)
THE CONTINUOUS FAST MULTIPOLE METHOD (1994) (341)
Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character (1999) (326)
Linear scaling density functional calculations via the continuous fast multipole method (1996) (296)
Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices (1998) (289)
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? (2016) (288)
Long-range corrected double-hybrid density functionals. (2009) (280)
Derivation and efficient implementation of the fast multipole method (1994) (278)
Theoretical study of blocked glycine and alanine peptide analogs (1991) (274)
Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order (1990) (254)
Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V. (2015) (251)
ANALYSIS OF ELECTRONIC TRANSITIONS AS THE DIFFERENCE OF ELECTRON ATTACHMENT AND DETACHMENT DENSITIES (1995) (249)
Molecular dynamics with electronic frictions (1995) (238)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation. (2018) (234)
Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations. (2004) (224)
Characterizing unpaired electrons from the one-particle density matrix (2003) (220)
Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+ (1998) (212)
Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene (2001) (208)
Quantum chemistry and molecular processes (1996) (206)
Dispersion-corrected Møller-Plesset second-order perturbation theory. (2009) (201)
Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies (2007) (199)
Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package (2006) (198)
A deterministic alternative to the full configuration interaction quantum Monte Carlo method. (2016) (198)
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model (1998) (198)
Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models (2017) (189)
Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build (1997) (183)
Restricted active space spin-flip configuration interaction approach: theory, implementation and examples. (2009) (181)
Vibrational relaxation on metal surfaces : molecular-orbital theory and application to CO/Cu(100) (1992) (179)
An efficient self-consistent field method for large systems of weakly interacting components. (2006) (175)
Auxiliary basis expansions for large-scale electronic structure calculations. (2005) (174)
Excitation energy transfer in condensed media (2001) (173)
Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. (2007) (166)
Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems (1999) (166)
Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission. (2017) (162)
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. (2008) (162)
M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites. (2014) (160)
Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene (1999) (155)
Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons (2016) (153)
Identification of the strong Brønsted acid site in a metal–organic framework solid acid catalyst (2018) (152)
Closely approximating second-order Mo/ller–Plesset perturbation theory with a local triatomics in molecules model (2000) (149)
Electronic and phonon mechanisms of vibrational relaxation: CO on Cu(100) (1993) (147)
Second order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model (2000) (146)
A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2) (2001) (144)
A tensor formulation of many-electron theory in a nonorthogonal single-particle basis (1998) (144)
Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe (2013) (140)
A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces (1995) (140)
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals. (2016) (139)
A perturbative correction to restricted open shell configuration interaction with single substitutions for excited states of radicals (1995) (139)
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values. (2017) (138)
Non-iterative local second order Møller–Plesset theory (1998) (138)
A correlated electron view of singlet fission. (2013) (138)
Efficient exploration of reaction paths via a freezing string method. (2011) (137)
A geometric approach to direct minimization (2002) (136)
Linear scaling density fitting. (2006) (134)
Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules. (2007) (134)
Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose (2014) (134)
Quantum Chemical Evidence for an Intramolecular Charge-Transfer State in the Carotenoid Peridinin of Peridinin-Chlorophyll-Protein (2003) (133)
Rotating around the quartic angular momentum barrier in fast multipole method calculations (1996) (131)
On the nature of trapping and desorption at high surface temperatures. Theory and experiments for the Ar–Pt(111) system (1991) (128)
Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods (1997) (128)
Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks. (2013) (127)
Electron donation in the water-water hydrogen bond. (2009) (125)
A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian (2000) (124)
Efficient evaluation of the Coulomb force in density-functional theory calculations (2001) (123)
An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis (2007) (122)
A Combined Experimental and Theoretical Study on the Formation of Interstellar C3H Isomers (1996) (121)
A near linear-scaling smooth local coupled cluster algorithm for electronic structure. (2006) (120)
Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and Their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time-Dependent Density Functional Theory Calculations (2003) (119)
Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models (2018) (116)
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models (2000) (115)
Charge-Transfer State as a Possible Signature of a Zeaxanthin-Chlorophyll Dimer in the Non-photochemical Quenching Process in Green Plants (2003) (115)
Direct analytic SCF second derivatives and electric field properties (1990) (112)
Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water (2003) (112)
On the T-shaped structures of the benzene dimer (2007) (111)
ON THE PERFORMANCE OF DENSITY FUNCTIONAL THEORY FOR SYMMETRY-BREAKING PROBLEMS (1999) (111)
Finding Our Way in the Dark Proteome. (2016) (110)
Benchmark variational coupled cluster doubles results (2000) (110)
Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional. (2018) (109)
The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies (2001) (106)
Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-. (2005) (106)
Semiempirical double-hybrid density functional with improved description of long-range correlation. (2008) (105)
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies. (2016) (103)
Chlorophyll fluorescence quenching by xanthophylls (2003) (102)
A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme (1997) (102)
Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper? (2018) (101)
An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage (2018) (101)
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst. (2009) (100)
Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission (2007) (100)
Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis. (2018) (99)
Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks. (2014) (98)
Noniterative local second order Mo/ller–Plesset theory: Convergence with local correlation space (1998) (96)
A local correlation model that yields intrinsically smooth potential-energy surfaces. (2005) (93)
Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory. (2019) (90)
Locality and Sparsity of Ab Initio One-Particle Density Matrices and Localized Orbitals (1998) (90)
A COUPLED-CLUSTER AB INITIO STUDY OF TRIPLET C3H2 AND THE NEUTRAL-NEUTRAL REACTION TO INTERSTELLAR C3H (1997) (90)
Self-interaction Error of Local Density Functionals for Alkali-halide Dissociation (2006) (90)
Q-Chem 2.0: a high-performance ab initio electronic structure program package (2000) (89)
Reply to comment on "Internal rotation in conjugated molecules: substituted ethylenes and benzenes" (1993) (87)
PERIODIC BOUNDARY CONDITIONS AND THE FAST MULTIPOLE METHOD (1997) (87)
Efficient computation of two-electron - repulsion integrals and their nth-order derivatives using contracted Gaussian basis sets (1990) (86)
Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. (2006) (85)
Single-reference theories of molecular excited states with single and double substitutions (1993) (85)
Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation. (2005) (85)
Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes. (2014) (85)
Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests. (2011) (83)
Effects of Brønsted-acid site proximity on the oligomerization of propene in H-MFI (2012) (82)
Improved Fermi operator expansion methods for fast electronic structure calculations (2003) (82)
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies. (2005) (82)
Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals. (2013) (81)
Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. (2005) (81)
Improved force-field parameters for QM/MM simulations of the energies of adsorption for molecules in zeolites and a free rotor correction to the rigid rotor harmonic oscillator model for adsorption enthalpies (2015) (81)
Combined crossed molecular beams and AB initio investigation of the formation of carbon-bearing molecules in the interstellar medium via neutral-neutral reactions (1998) (81)
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction. (2009) (80)
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples. (2009) (80)
A J matrix engine for density functional theory calculations (1996) (79)
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method. (2018) (78)
Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction (1999) (78)
The spin-flip extended single excitation configuration interaction method. (2008) (76)
A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations (2002) (76)
Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. (2010) (76)
Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization. (2005) (76)
Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions (2003) (76)
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions. (2015) (75)
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies. (2013) (75)
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches. (2015) (74)
A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2. (2005) (74)
Chebyshev expansion methods for electronic structure calculations on large molecular systems (1997) (73)
Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity. (2006) (73)
The Ground State Electronic Energy of Benzene. (2020) (72)
Crossed-beam reaction of carbon atoms with hydrocarbon molecules. III: Chemical dynamics of propynylidyne (l-C3H;X 2Πj) and cyclopropynylidyne (c-C3H;X 2B2) formation from reaction of C(3Pj) with acetylene, C2H2(X 1Σg+) (1997) (71)
Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl3. (2019) (70)
Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers. (2018) (70)
International Assessment of Research and Development in Simulation-Based Engineering and Science. Panel Report (2011) (70)
Steric modulations in the reversible dimerizations of phenalenyl radicals via unusually weak carbon-centered π- and σ-bonds (2006) (70)
Advanced Potential Energy Surfaces for Molecular Simulation. (2016) (70)
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. (2002) (70)
What is the nature of the long bond in the TCNE22−π-dimer? (2004) (70)
Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strength. (2014) (69)
Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without Diagonalization (2004) (68)
The Performance of Density Functionals for Sulfate-Water Clusters. (2013) (68)
An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level. (2012) (68)
Optimization of wave function and geometry in the finite basis Hartree-Fock method (1988) (67)
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites. (2011) (67)
Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction (2015) (67)
Non-orthogonal configuration interaction for the calculation of multielectron excited states. (2014) (67)
Orbital optimized double-hybrid density functionals. (2013) (67)
Computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst. (2012) (67)
Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. (2005) (67)
Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI. (2012) (66)
Orbital Optimized Density Functional Theory for Electronic Excited States. (2021) (66)
The quadratic coupled cluster doubles model (2000) (66)
Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100) (1998) (66)
Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI (2013) (65)
CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method. (2019) (65)
Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters. (2006) (65)
Electric field effects on chemisorption and vibrational relaxation of CO on Cu(100) (1993) (65)
Time-dependent Density Functional Theory Calculations of Large Compact Polycyclic Aromatic Hydrocarbon Cations: Implications for the Diffuse Interstellar Bands (2003) (64)
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals. (2017) (64)
Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals (2008) (64)
Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4. (2004) (63)
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations. (2016) (63)
Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons. (2012) (63)
Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations. (2011) (63)
On the Nature of Electronic Transitions in Radicals: An Extended Single Excitation Configuration Interaction Method (1996) (63)
Energy decomposition analysis of single bonds within Kohn–Sham density functional theory (2017) (62)
How diradicaloid is a stable diradical? (2003) (62)
Locating multiple self-consistent field solutions: an approach inspired by metadynamics. (2008) (62)
Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI (2018) (61)
Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis. (2012) (61)
Automated Transition State Searches without Evaluating the Hessian. (2012) (60)
x B 97 XV : A 10-parameter , range-separated hybrid , generalized gradient approximation density functional with nonlocal correlation , designed by a survival-ofthe-fittest strategy (2014) (60)
Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments. (2003) (60)
Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations (2003) (59)
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining sub eV Error from a Restricted Open-Shell Kohn-Sham Approach. (2019) (59)
Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂. (2015) (59)
Ethane and propane dehydrogenation over PtIr/Mg(Al)O (2015) (58)
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number. (2018) (58)
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry. (2018) (58)
Characterization of Isolated Ga3+ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl3 (2018) (58)
Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory (2009) (58)
Theoretical study of the rhenium–alkane interaction in transition metal–alkane σ-complexes (2007) (58)
Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes. (2013) (58)
Catalytic upgrading of biomass-derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach. (2015) (57)
Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone (1999) (57)
The perfect quadruples model for electron correlation in a valence active space. (2009) (57)
Quantum mechanical modeling of catalytic processes. (2011) (56)
Initial Steps of the Photodissociation of the CO Ligated Heme Group (2003) (56)
The coverage dependence of the sticking probability of Ar on Ru(001) (1991) (55)
Quadratic configuration interaction: Reply to comment by Paldus, Cizek, and Jeziorski (1989) (55)
Hartree-Fock exchange computed using the atomic resolution of the identity approximation. (2008) (55)
Size-consistent Brueckner theory limited to double and triple substitutions (1990) (54)
Computational Study of p-Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA (2014) (54)
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories. (2004) (54)
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better? (2017) (54)
Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol (2012) (53)
Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants. (2005) (53)
Computation of high-harmonic generation spectra of H2 and N2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory (2012) (53)
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites (2015) (52)
An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals. (2004) (52)
The imperfect pairing approximation (2000) (52)
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom‐centered basis set using multiatom blocks (2003) (52)
Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations. (2016) (51)
An improved J matrix engine for density functional theory calculations (2000) (51)
An accurate local model for triple substitutions in fourth order Møller–Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods (2000) (51)
Transition state-finding strategies for use with the growing string method. (2009) (50)
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer. (2006) (50)
Chemistry on the computer (2008) (50)
Configuration interaction with single substitutions for excited states of open-shell molecules (1995) (50)
Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required. (2015) (49)
Fast evaluation of scaled opposite spin second‐order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity (2007) (48)
An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals. (2015) (48)
The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces. (2008) (47)
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes. (2017) (47)
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking. (2012) (47)
Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips. (2013) (47)
Post-modern valence bond theory for strongly correlated electron spins. (2011) (46)
Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-. (2006) (46)
Modeling the charge transfer between alkali metals and polycyclic aromatic hydrocarbons using electronic structure methods. (2010) (46)
A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations. (2014) (46)
Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds. (2016) (45)
Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals (2014) (45)
First-principles, quantum-mechanical simulations of electron solvation by a water cluster (2006) (45)
Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions (2003) (44)
Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study. (2008) (44)
Connections between coupled cluster and generalized valence bond theories (2001) (44)
Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis. (2013) (44)
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field. (2016) (43)
Reply to comment on ‘characterizing unpaired electrons from the one-particle density matrix’ (2003) (43)
Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states. (2008) (43)
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes. (2018) (43)
SIMULATIONS OF FEMTOSECOND LASER-INDUCED DESORPTION OF CO FROM CU(100) (1994) (42)
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model. (2009) (42)
Hetero-bimetallic metal-organic polyhedra. (2016) (42)
Two-body coupled cluster expansions (2001) (42)
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm. (2015) (42)
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites (2017) (42)
Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction. (2008) (42)
Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer. (2013) (41)
Metal-Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO2 Reduction at Low Overpotentials. (2020) (41)
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes. (2014) (41)
SIMULATIONS OF THE FEMTOSECOND LASER-INDUCED DESORPTION OF CO FROM CU(100)AT 0.5 ML COVERAGE (1996) (41)
Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation. (2015) (41)
Implementation of generalized valence bond-inspired coupled cluster theories (2002) (41)
Polarized atomic orbitals for self-consistent field electronic structure calculations (1997) (40)
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states. (2018) (40)
Chemistry of fast electrons (2009) (39)
Regularized orbital-optimized second-order perturbation theory. (2013) (39)
Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem (1998) (39)
Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach. (2011) (39)
Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction (2016) (38)
Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis Set. (2012) (38)
Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions (2003) (38)
The tensor properties of energy gradients within a non-orthogonal basis (1997) (37)
Extracting polarized atomic orbitals from molecular orbital calculations (2000) (37)
Origin of substituent effects in the absorption spectra of peroxy radicals: time dependent density functional theory calculations. (2001) (37)
Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory. (2007) (37)
Vibrational and electronic spectroscopy of acenaphthylene and its cation (2003) (37)
Reprint of: A fifth-order perturbation comparison of electron correlation theories (2013) (36)
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets. (2009) (36)
Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media (2016) (36)
Modeling base voltammetry and CO electrooxidation at the Pt(111)-electrolyte interface: Monte Carlo simulations including anion adsorption (2002) (36)
Visible Light Sensitized CO2 Activation by the Tetraaza [CoIIN4H(MeCN)]2+ Complex Investigated by FT-IR Spectroscopy and DFT Calculations (2015) (36)
Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media (2016) (36)
Competition between static and dynamical effects in adsorption : sticking of Ar on Ar-covered Ru(001) (1992) (35)
Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications. (2011) (35)
Near-Infrared Spectroscopy of Nitrogenated Polycyclic Aromatic Hydrocarbon Cations from 0.7 to 2.5 μm (2008) (35)
Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework. (2021) (35)
Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states. (2019) (35)
Tailoring the Cooperative Acid–Base Effects in Silica‐Supported Amine Catalysts: Applications in the Continuous Gas‐Phase Self‐Condensation of n‐Butanal (2014) (35)
Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices (2018) (34)
Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations. (2016) (34)
Density Functional Theory Investigations of the Direct Oxidation of Methane on an Fe-Exchanged Zeolite (2004) (34)
Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation. (2014) (34)
Dual-basis analytic gradients. 1. Self-consistent field theory. (2006) (34)
The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states (1994) (34)
Energy decomposition analysis in an adiabatic picture. (2017) (34)
Comment on: ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Wolfgang Hieringer and Andreas Görling (2006) (34)
A nonorthogonal approach to perfect pairing (2000) (33)
Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis. (2019) (33)
Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections. (2014) (33)
An efficient algorithm for the generation of two‐electron repulsion integrals over gaussian basis functions (2009) (33)
Dissociative photoionization of glycerol and its dimer occurs predominantly via a ternary hydrogen-bridged ion-molecule complex. (2013) (33)
Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required. (2014) (33)
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations. (2017) (33)
Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states. (2010) (32)
A localized basis that allows fast and accurate second-order Moller-Plesset calculations. (2005) (32)
Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory. (2019) (32)
Heterogenized Pyridine-Substituted Cobalt(II) Phthalocyanine Yields Reduction of CO2 by Tuning the Electron Affinity of the Co Center. (2020) (32)
Stripping and bulk CO electro-oxidation at the Pt-electrode interface:Dynamic Monte Carlo simulations (2001) (32)
Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations (2003) (32)
Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites (2018) (32)
Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites (2018) (32)
Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric Acid (1995) (31)
A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: the singles+doubles models. (2010) (31)
Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field. (2005) (31)
Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory. (2016) (31)
Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods. (2005) (31)
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes. (2018) (31)
Experimental and Theoretical Study of n-Butanal Self-Condensation over Ti Species Supported on Silica (2014) (31)
Atomic‐Scale Spacing between Copper Facets for the Electrochemical Reduction of Carbon Dioxide (2020) (31)
An improved semidirect MP2 gradient method (1999) (30)
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions. (2019) (30)
What levels of coupled cluster theory are appropriate for transition metal systems? A study using near exact quantum chemical values for 3d transition metal binary compounds. (2019) (30)
Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory. (2019) (30)
How to Chemically Tailor Metal-Porphyrin-Like Active Sites on Carbon Nanotubes and Graphene for Minimal Overpotential in the Electrochemical Oxygen Evolution and Oxygen Reduction Reactions (2014) (30)
A tractable and accurate electronic structure method for static correlations: the perfect hextuples model. (2010) (30)
Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals. (2019) (30)
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d (2017) (29)
Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals (2015) (29)
A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography. (2019) (29)
The analytical gradient of dual-basis resolution-of-the-identity second-order Møller–Plesset perturbation theory (2007) (29)
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules. (2016) (29)
The role of hydroxyl group acidity on the activity of silica-supported secondary amines for the self-condensation of n-butanal. (2015) (29)
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis. (2017) (29)
Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states. (2014) (29)
The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction. (2013) (29)
Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions. (2015) (28)
Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C. (2017) (28)
Hexane Cracking on ZSM-5 and Faujasite Zeolites: a QM/MM/QCT Study (2015) (28)
Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking (2009) (28)
A diagnostic for the applicability of the CIS and CIS(D) excitation energy methods (1997) (28)
Coupled-cluster ab initio investigation of singlet/triplet CH2S isomers and the reaction of atomic carbon with hydrogen sulfide to HCS/HSC (1999) (28)
Mechanistic Insights into Co and Fe Quaterpyridine-Based CO2 Reduction Catalysts: Metal-Ligand Orbital Interaction as the Key Driving Force for Distinct Pathways. (2021) (28)
Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction. (2016) (28)
Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol (2014) (28)
Vibrational and Electronic Spectroscopy of the Fluorene Cation (2002) (28)
Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes (2005) (28)
Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations. (2006) (27)
Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering. (2017) (27)
Fourier transform millimeter-wave spectroscopy of the HCS radical in the 2A′ ground electronic state (1998) (27)
Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation? (2009) (27)
An efficient deterministic perturbation theory for selected configuration interaction methods (2018) (27)
Ab initio calculations on the electronically excited states of small helium clusters. (2010) (27)
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces (2021) (26)
Investigation of a diagnostic for perturbation theory. Comparison to the T1 diagnostic of coupled-cluster theory (1995) (26)
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations. (2020) (26)
Localized orbital theory and ammonia triborane. (2007) (26)
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches. (2014) (26)
On the nature of electron correlation in C60. (2011) (26)
A multipole acceptability criterion for electronic structure theory (1998) (26)
The formation of HCS and HCSH molecules and their role in the collision of comet Shoemaker-Levy 9 with Jupiter. (1998) (26)
Calculating the equilibrium structure of the BNB molecule: Real s. artifactual symmetry breaking (2001) (26)
Higher order singular value decomposition in quantum chemistry (2010) (25)
Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study. (2019) (25)
Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules. (2014) (25)
Curvy steps for density matrix based energy minimization: tensor formulation and toy applications (2003) (25)
Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals (2008) (25)
Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation. (2014) (25)
Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations. (2001) (25)
Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction. (2016) (25)
Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions. (2014) (25)
From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. (2021) (24)
Fractional tiers in fast multipole method calculations (1996) (24)
The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins (2004) (24)
Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller-Plesset Perturbation Theory and Application to Anion-π Interactions. (2017) (24)
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc02990c (2018) (24)
Analytical gradient of restricted second-order Møller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex (2006) (23)
Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. (2017) (23)
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction. (2009) (23)
Crossed-beam reaction of carbon atoms with sulfur containing molecules. I. Chemical dynamics of thioformyl (HCS X2A′) formation from reaction of C(3Pj) with hydrogen sulfide, H2S(X1A1) (1999) (23)
WTEC Panel Report on International Assessment of Research and Development in Simulation-Based Engineering and Science (2013) (23)
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory. (2015) (23)
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. (2018) (23)
Analytical gradient of restricted second-order Møller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex (2006) (23)
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four. (2022) (22)
Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware (2021) (22)
An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations. (2004) (22)
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces. (2018) (22)
Ab initio calculations of the absorption spectrum of chalcone (1999) (22)
Clarifying the quantum mechanical origin of the covalent chemical bond (2020) (22)
Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculations (2012) (22)
Ab initio calculations of the absorption spectrum of chalcone (1999) (22)
Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals. (2020) (21)
A sparse framework for the derivation and implementation of fermion algebra (2010) (21)
Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis (2007) (21)
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis. (2019) (21)
A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction. (2016) (21)
Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn4O(BDC)3 (MOF-5) (2017) (21)
Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu. (2019) (21)
Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthrene. (2009) (21)
Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine. (2017) (21)
Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases. (2019) (21)
Quadratic coupled-cluster doubles: Implementation and assessment of perfect pairing optimized geometries (2002) (21)
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2. (2018) (21)
A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals. (2008) (21)
Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory. (2018) (20)
Internal rotation in conjugated molecules: nitroehtylene and nitrobenzene (1990) (20)
Ab initio molecular dynamics with dual basis set methods. (2010) (20)
Electronic structure of large systems: Coping with small gaps using the energy renormalization group method (1998) (20)
SINGLE REFERENCE COUPLED CLUSTER AND PERTURBATION THEORIES OF ELECTRONIC EXCITATION ENERGIES (1997) (20)
Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy. (2019) (20)
Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods. (2008) (20)
High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols. (2017) (20)
Experimental and Computational Studies of Carbon–Carbon Bond Formation via Ketonization and Aldol Condensation over Site-Isolated Zirconium Catalysts (2020) (20)
Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods. (2010) (20)
Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules (2011) (20)
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex. (2014) (19)
Application Acceleration on Current and Future Cray Platforms (2010) (19)
Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions. (2015) (19)
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition. (2021) (19)
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients. (2019) (19)
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS. (2018) (19)
An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis. (2005) (19)
Ground Electronic State of Peptide Cation Radicals: A Delocalized Unpaired Electron? (2011) (19)
Quantifying the Role of Orbital Contraction in Chemical Bonding. (2017) (19)
Neutral-Neutral Reactions in the Interstellar Medium. II. Isotope Effects in the Formation of Linear and Cyclic C3H and C3D Radicals in Interstellar Environments (1999) (19)
Solvent Mediated Excited State Proton Transfer in Indigo Carmine. (2020) (19)
A strategy for obtaining a more accurate transition state estimate using the growing string method (2010) (19)
ON THE FORMATION OF SILACYCLOPROPENYLIDENE (c-SiC2H2) AND ITS ROLE IN THE ORGANOSILICON CHEMISTRY IN THE INTERSTELLAR MEDIUM (2013) (19)
Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method. (2012) (19)
Absolute and Relative Energies From Polarized Atomic Orbital Self-consistent Field Calculations and a Second Order Correction.: Convergence with Size and Composition of the Secondary Basis (2000) (19)
Energy renormalization-group method for electronic structure of large systems (1998) (19)
Ultrafast Photoinitiated Long-Range Electron Transfer in Cyclophane-Bridged Zincporphyrin−Quinone Complexes via Conical Intersections (2004) (18)
A computational study of CH 4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH 4 binding sites to usable capacity † (2016) (18)
Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene. (2013) (18)
Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene (2000) (18)
Electro-oxidation of CO on Pt-based electrodes simulated by electronic structure calculations (2003) (18)
A theoretical study of alanine dipeptide and analogs (2009) (17)
Fast evaluation of a linear number of local exchange matrices (2002) (17)
Mulliken–Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical (2006) (17)
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems. (2020) (17)
Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations. (2019) (17)
Mechanism and Kinetics of Light Alkane Dehydrogenation and Cracking over Isolated Ga Species in Ga/H-MFI (2021) (17)
Controlled Single-Electron Transfer via Metal-Ligand Cooperativity Drives Divergent Nickel-Electrocatalyzed Radical Pathways. (2021) (17)
Mutually polarizable QM/MM model with in situ optimized localized basis functions. (2019) (17)
Effects of ligand composition on the oxidative carbonylation of toluene to toluic acid catalyzed by Rh(III) complexes. (2009) (17)
A fifth-order method for two-electron integral derivative transformation (1992) (16)
Decay behavior of least-squares coefficients in auxiliary basis expansions. (2005) (16)
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods. (2020) (16)
Parallelization of analytical Hartree—Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree—Fock equations (2002) (16)
Direct observation of photoinduced bent nitrosyl excited-state complexes. (2008) (16)
Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation (2017) (16)
Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models. (2016) (16)
Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C-C Bonds in Ethane Derivatives. (2018) (16)
Advances in methodologies for linear-scaling density functional calculations (1996) (16)
Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO2 Reduction: Key Roles for Intramolecular Interactions in CO2 Binding and Proton Transfer. (2020) (15)
AN AB INITIO STUDY OF EXCITED STATES OF THE PHTHALOCYANINE MAGNESIUM COMPLEX AND ITS CATION RADICAL (1996) (15)
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package. (2016) (15)
Gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon stars (2019) (15)
Observation of an Intermediate to H2 Binding in a Metal-Organic Framework. (2020) (15)
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters. (2015) (15)
Separate electronic attenuation allowing a spin-component-scaled second-order Møller-Plesset theory to be effective for both thermochemistry and noncovalent interactions. (2014) (15)
What Is the Structure of the Naphthalene-Benzene Heterodimer Radical Cation? Binding Energy, Charge Delocalization, and Unexpected Charge-Transfer Interaction in Stacked Dimer and Trimer Radical Cations. (2015) (15)
Accurate calculations on excited states: new theories applied to the –OX, –XO, and –XO2 (X=Cl and Br) chromophores and implications for stratospheric bromine chemistry (1999) (15)
What Is the Price of Open-Source Software? (2015) (15)
Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer. (2021) (15)
A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation. (2006) (14)
Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost. (2021) (14)
A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: oxidation state dependent plasticity and the formation of a singlet diradicaloid. (2008) (14)
Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts (2020) (14)
Can coupled cluster singles and doubles be approximated by a valence active space model (2002) (14)
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction. (2020) (14)
Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. (2011) (14)
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation. (2016) (14)
Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion. (2014) (14)
A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree Fock. (2015) (14)
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties. (2019) (14)
Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems. (2020) (14)
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states. (2019) (14)
Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials (2004) (14)
The Role of Roughening to Enhance Selectivity to C2+ Products during CO2 Electroreduction on Copper (2021) (14)
Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA (2015) (13)
An Orbital-Based Definition of Radical and Multiradical Character (2004) (13)
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls. (2019) (13)
Corrections to correlations energies beyond fourth order moller‐plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutions (1988) (13)
INteraction of calcium and magnesium ions with malonate and the role of the waters of hydration. A quantum mechanical study (1991) (13)
Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA. (2020) (13)
Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules. (2017) (13)
Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments. (2015) (13)
Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations. (2018) (13)
Addressing first derivative discontinuities in orbital-optimised opposite-spin scaled second-order perturbation theory with regularisation (2017) (12)
Predicting excitation energies of twisted intramolecular charge-transfer states with time-dependent density functional theory: Comparison with experimental measurements in the gas-phase and solvents ranging from hexanes to acetonitrile. (2020) (12)
Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes (2017) (12)
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors. (2021) (12)
Exploring the accuracy of relative molecular energies with local correlation theory (2008) (12)
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet. (2018) (12)
An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory (2010) (12)
Characterization of Isolated Ga 3 + Cations in Ga / H-MFI Prepared by Vapor-Phase Exchange of H ‐ MFI Zeolite with GaCl 3 (2018) (12)
Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma. (2019) (12)
Initiation of Electro-Oxidation of CO on Pt Based Electrodes at Full Coverage Conditions Simulated by Ab Initio Electronic Structure Calculations (2004) (12)
Reply to comment on: Coupled cluster approach or quadratic configuration interaction? (1990) (12)
The formulation and performance of a perturbative correction to the perfect quadruples model. (2011) (11)
Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach. (2019) (11)
Ab initio calculation of 14N nuclear quadrupole coupling constants (1987) (11)
The first solvation shell of magnesium ion in a model protein environment with formate, water, and X‐NH3, H2S, imidazole, formaldehyde, and chloride as ligands: An ab initio study (1995) (11)
Extracting dominant pair correlations from many-body wave functions. (2004) (11)
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy. (2021) (11)
Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations. (2017) (11)
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter (2021) (11)
Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO2 Reduction Catalyzed by Iron Porphyrins. (2022) (10)
Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs (2011) (10)
Note: The performance of new density functionals for a recent blind test of non-covalent interactions. (2016) (10)
Pathways for the Formation of C2+ Products under Alkaline Conditions during the Electrochemical Reduction of CO2 (2022) (10)
A General Sparse Tensor Framework for Electronic Structure Theory. (2017) (10)
Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules (2014) (10)
Molecular orientation on metal surfaces by electrostatic interactions: The adsorption of cyclopentene on a stepped (221) silver surface (1986) (10)
On the Use of the rVV 10 Nonlocal Correlation Functional in the B 97 MV Density Functional : Defining B 97 MrV and Related Functionals (2017) (10)
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-• and Pyridine and Imidazole. (2019) (10)
Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X(2)Π) with Allene (H2CCCH2; X(1)A1) and D4-Allene (D2CCCD2; X(1)A1). (2015) (10)
The localizability of valence space electron–electron correlations in pair-based coupled cluster models (2006) (10)
Coupled Cluster Methods for Bond-Breaking (2002) (9)
Probing Ionic Complexes of Ethylene and Acetylene with Vacuum-Ultraviolet Radiation. (2016) (9)
Modeling Molecules under Pressure with Gaussian Potentials. (2020) (9)
The exchange energy of a uniform electron gas experiencing a new, flexible range separation (2009) (9)
Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations (2003) (9)
Investigation of the Modes of NO Adsorption in Pd/H-CHA (2021) (9)
Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix Reordering. (2011) (9)
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index. (2021) (8)
Lawrence Berkeley National Laboratory Lawrence Berkeley National Laboratory Title Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion (2009) (8)
Quadratically convergent simultaneous optimization of wavefunction and geometry (2009) (8)
Analytical gradient of the CIS(D) perturbative correction to single‐excitation configuration interaction excited states (1995) (8)
Viscosity of the aqueous liquid/vapor interfacial region: 2D electrochemical measurements with a piperidine nitroxy radical probe. (2005) (8)
Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acid. (2009) (8)
Reaction field cavity optimization: A born-again Born model for ionic hydration (1999) (8)
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster. (2018) (8)
A Combined Experimental and Theoretical Study on the Formation of Interstellar C 3 H Isomers (2007) (8)
Reaction mechanism of the selective reduction of CO2 to CO by a tetraaza [CoIIN4H]2+ complex in the presence of protons. (2018) (8)
Iodide solvation in tetrahydrofuran clusters: I−(THF) n (1 ≤ n ≤ 30) (2012) (8)
Single‐Reference ab initio Methods for the Calculation of Excited States of Large Molecules (2006) (8)
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals. (2021) (8)
Compressed representation of dispersion interactions and long-range electronic correlations. (2017) (8)
INSIGHTS INTO HYDROCARBON CHAIN AND AROMATIC RING FORMATION IN THE INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY OF THE ISOMERS OF AND AND THEIR FORMATION PATHWAYS (2016) (8)
Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C-N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine. (2017) (8)
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation. (2007) (8)
Density Functionals for Hydrogen Storage: Deﬁning the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals. (2020) (8)
GEOMETRIC DIRECT MINIMIZATION OF HARTREE–FOCK CALCULATIONS INVOLVING OPEN SHELL WAVEFUNCTIONS WITH SPIN RESTRICTED ORBITALS (2002) (8)
Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver (2022) (8)
The Cation, Anion, and Radical Isomers of C4H4N :Computational Characterization and Implications for Astrophysical and Planetary Environments. (2020) (8)
The calculation of molecular spin-rotation constants (1986) (7)
Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers. (2013) (7)
Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes (2019) (7)
Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces (2021) (7)
Zeolite-Catalyzed Isobutene Amination: Mechanism and Kinetics (2019) (7)
Formation and stability of C₆H₃⁺ isomers. (2014) (7)
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals. (2021) (7)
Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate Fe Precatalyst (2020) (7)
Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)]. (2015) (7)
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals. (2020) (7)
Comment on “a generalized fast multipole approach for Hartree-Fock and density functional computations” (1996) (6)
Local Correlation Models (2003) (6)
Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer. (2017) (6)
Jahn-Teller distortion and dissociation of CCl4+ by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge (2022) (6)
Computing x-ray absorption spectra from linear-response particles atop optimized holes. (2022) (6)
Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers. (2019) (6)
Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations. (2019) (6)
Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding. (2018) (6)
Partitioning Techniques in Coupled-Cluster Theory (2003) (6)
A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory. (2011) (6)
Convergence of attenuated second order Møller–Plesset perturbation theory towards the complete basis set limit (2014) (5)
On the nature of unrestricted orbitals in variational active space wave functions. (2006) (5)
Metal–Ligand Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials (2020) (5)
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. (2020) (5)
Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow (2021) (5)
Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions (2018) (5)
The vibrational dependence of the electric field gradient in cyanamide (1988) (5)
Tensors in Electronic Structure Theory: Basic Concepts and Applications to Electron Correlation Models (2013) (5)
Characterization of electronically excited states in anionic acetonitrile clusters. (2011) (5)
Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds. (2005) (5)
A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; X(2)Π) with Methylacetylene (CH3CCH; X(1)A1) and D4-Methylacetylene (CD3CCD; X(1)A1). (2016) (5)
Experimental and theoretical investigation of the oxidative carbonylation of toluene to toluic acid catalyzed by palladium(II) in the presence of vanadium and molecular oxygen (2012) (5)
Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions. (2015) (4)
Response to “Comment on ‘Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories’ ” [J. Chem. Phys. 123, 027101 (2005)] (2005) (4)
Interpolating moving least-squares methods for fitting potential energy surfaces : Computing high-density potential energy surface data from low-density ab initio data points (2014) (4)
Publisher’s Note: “Dispersion-corrected Møller–Plesset second-order perturbation theory” [J. Chem. Phys. 131, 094106 (2009)] (2009) (4)
Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes. (2006) (4)
Crossed Beam Experiments and Computational Studies of Pathways to the Preparation of Singlet Ethynylsilylene (HCCSiH; X1A'): The Silacarbene Counterpart of Triplet Propargylene (HCCCH; X3B). (2021) (4)
Effective Two-Body Interactions. (2021) (4)
Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications. (2021) (4)
Exchange Coupling Determines Metal-Dependent Efficiency for Iron- and Cobalt-Catalyzed Photochemical CO2 Reduction (2022) (4)
Parallel algorithms for solving linear equations using givens transformations (1986) (3)
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory. (2022) (3)
The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers. (2010) (3)
Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules. (2020) (3)
Revisiting the π → π* transition of the nitrite ion at the air/water interface: A combined experimental and theoretical study (2020) (3)
Fast electronic structure methods for strongly correlated molecular systems (2005) (3)
A hierarchy of local electron correlation models based on atomic truncations (1999) (3)
A Density Functional Theory Study of the Mechanism of Free Radical Generation in the System Vanadate / PCA / H 2 O 2 (3)
Bimolecular Reaction Dynamics in the Phenyl-Silane System: Exploring the Prototype of a Radical Substitution Mechanism. (2018) (3)
Erratum: "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states" [J. Chem. Phys. 149, 044116 (2018)]. (2018) (3)
Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)] (2014) (3)
Quadratic Configuration Interaction Method: Recent Applications and Comparison with Other Correlation Techniques (1989) (2)
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit. (2022) (2)
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach. (2022) (2)
CO 2 Reduction: Atomic‐Scale Spacing between Copper Facets for the Electrochemical Reduction of Carbon Dioxide (Adv. Energy Mater. 10/2020) (2020) (2)
Crossed-beam reaction of carbon atoms with hydrocarbon molecules. III: Chemical dynamics of propynylidyne (l-CâH; XÂ²Î {sub j}) and cyclopropynylidyne (c-CâH; XÂ²Bâ) formation from reaction of C(Â³P{sub j}) with acetylene, CâHâ(XÂ¹Î£{sub g}{sup +}) (1997) (2)
Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence (2022) (2)
A benchmark dataset for Hydrogen Combustion (2022) (2)
Changes in polarization dictate necessary approximations for modeling electronic deexcitation intensity: Application to x-ray emission (2021) (2)
Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially-Hydrolyzed Framework Sites in Zeolites and Zeotypes. (2020) (2)
Mechanism of CO2Reduction at Copper Surfaces: Pathways to C2Products (2018) (2)
Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects (2021) (2)
Weak Interligand Interactions with Major Structural Consequences in Rh(CO)2(CF3COO)3 (2010) (2)
Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework. (2022) (2)
The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. (2009) (2)
Electronic structures and reaction dynamics of open-shell species. (2009) (2)
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids Near the Basis Set Limit (2022) (2)
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene Complex. (2022) (2)
Back Cover: Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media (ChemElectroChem 1/2016) (2016) (1)
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. (2022) (1)
Remembrance: John A. Pople (1925–2004) (2004) (1)
Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson-Fischer point in bond dissociation? (2021) (1)
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation (2022) (1)
A Computational and Experimental View of Hydrogen Bonding in Glycerol Water Clusters. (2022) (1)
The Critical Role of Thermal Fluctuations for Electrocatalytic Metal Surface Properties and CO Binding Trends (2020) (1)
Solvent Assisted Excited State Proton Transfer in Indigo Carmine Investigated by Two-Dimensional Electronic-Vibrational Spectroscopy (2020) (1)
A celebration of the Swedish school (2017) (1)
Multi-Scale Modeling of CO Oxidation on Pt-Based Electrocatalysts (2009) (1)
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States. (2022) (1)
Use of the rVV 10 Nonlocal Correlation Functional in the B 97 M ‐ V Density Functional : De fi ning B 97 MrV and Related Functionals (2016) (1)
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller-Plesset theory. (2023) (1)
Mechanistic Insights into Electrochemical Reduction of CO 2 over Ag using DFT and Transport Models Classification : Physical Sciences (2017) (1)
Effects of ligands and spin-polarization on the preferred conformation of distannynes. (2008) (1)
Chiral resolution via single-atom-thick membranes: A new concept demonstrated on functionalized nanoporous graphene (2014) (1)
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment. (2022) (1)
- Guzik Simulated Quantum Computation of Molecular Energies (2013) (1)
Electronic reaction field cavity optimization: Extension to solvation of molecules (1999) (1)
Steric modulations in the reversible dimerizations of phenalenyl radicals via unusually weak carbon-centered pi- and sigma-bonds. (2006) (1)
Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method - eScholarship (2004) (1)
Copper(III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable Phenanthrocyclobutadiene. (2022) (1)
On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra. (2022) (1)
Current Status and Future Perspectives of Electron Interactions with Molecules , Clusters , Surfaces , and Interfaces (2000) (1)
Front Cover: Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory (ChemPhysChem 4/2018) (2018) (1)
Origin of fast electrons in catalytic hydrogen oxidation over platinum (2014) (1)
Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups. (2022) (1)
Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation (2022) (1)
Observation of an intermediate to H 2 binding in a metal–organic framework (2020) (1)
Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications. (2021) (1)
Inside Cover: Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation (Angew. Chem. Int. Ed. 37/2014) (2014) (1)
Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species (2021) (1)
Title Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO 2 Reduction Permalink (2015) (1)
Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment. (2007) (1)
Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO2 Reduction Catalyzed by an Iron-Terpyridine Complex. (2022) (1)
Compressed intramolecular dispersion interactions. (2020) (1)
Experimental and Theoretical Studies of Pd Cation Reduction and Oxidation During NO Adsorption on and Desorption from Pd/H–CHA (2022) (1)
Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis. (2022) (1)
Introduction to proceedings of Molecular Quantum Mechanics 2010: from methylene to DNA and beyond (2010) (0)
Optimized orbitals with second order opposite-spin correlation (2007) (0)
Ab Initio Studies of Stratospheric Ozone Depletion Chemistry (1995) (0)
Works Title Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites Permalink (2017) (0)
Simulating surface femtochemistry: coverage dependence of laser-induced desorption of CO from copper surfaces (1995) (0)
Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter (2021) (0)
A molecular view of glycerol-water hydrogen bonding patterns (2020) (0)
Title How Accurate Is Density Functional Theory at Predicting Dipole Moments ? An Assessment Using a New Database of 200 Benchmark Values Permalink (2018) (0)
Quantum chemical characterization of dimeric polyaromatic hydrocarbons (2006) (0)
Title Finding Our Way in the Dark Proteome Permalink (2016) (0)
Perspectives on Computational Quantum Chemistry (2007) (0)
A Tensor Formulation of Second-Order Brillouin-Wigner Perturbation Theory with a Size-Consistent Correlation Energy (2023) (0)
Femtosecond Symmetry Breaking and Coherent Relaxation of Methane Cations at the Carbon K-Edge (2022) (0)
Correction: Jahn-Teller distortion and dissociation of CCl4+ by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge (2022) (0)
Title Tailoring the cooperative acid-base effects in silica-supported amine catalysts : Applications in the continuous gas-phase self-condensation of n-butanal Permalink (2014) (0)
Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation. (2022) (0)
Introduction to proceedings of Molecular Quantum Mechanics 2013: electron correlation: the many-body problem at the heart of chemistry (2014) (0)
Linear Depth Circuit Unitary Coupled Cluster Wavefunctions for Quantum Computation (2019) (0)
Combining Programmable Potentials and Neural Networks for Materials Problems (2021) (0)
Coupled-Cluster Valence Bond Theory for Exact Treatment of Spin-Fluctuation (2019) (0)
Complex basis functions for molecular resonances: Methodology and applications (2017) (0)
Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation (2023) (0)
IV . F . 1 A Synergistic Approach to the Development of New Hydrogen Storage Materials , Part I (2005) (0)
CHEAP AND RELIABLE OPTIMIZATION OF EXCITED STATE ORBITALS WITH THE SQUARE GRADIENT MINIMIZATION (SGM) APPROACH. (2020) (0)
Lawrence Berkeley National Laboratory Lawrence Berkeley National Laboratory Title Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted (2011) (0)
A linear surrogate for optimising functions of an orthogonal matrix with applications in wave function theory (2022) (0)
Semi-empirical density functionals (2010) (0)
Publications (2012) (0)
Analysis of multi-configuration Kohn-Sham methods (2008) (0)
Introduction (2012) (0)
Non-Orthogonal Con(cid:12)guration Interaction for the Calculation of Multielectron Excited States (2014) (0)
Alternative de(cid:12)nitions of the frozen energy in energy decomposition analysis of density functional theory calculations (2016) (0)
Computer Simulation of DIET Processes: Molecular Dynamics with Electronic Transitions (1993) (0)
Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption Spectroscopy (2023) (0)
EDITORIAL (2013) (0)
The Molecular Foundry : Knowledge-Based User Facility for Nanoscale Science (2013) (0)
Comment on: Curvy-steps approach to constraint-free extended-lagrangian ab initlo molecular dynamics, using atom-centered basis functions : Convergence toward Born-Oppenheimer trajectories, Authors' reply (2005) (0)
Tensor concepts in electronic structure theory: Application to self-consistent ﬁeld methods and electron correlation techniques (2013) (0)
Non-orthogonal configuration interaction for molecular excited states: Valence and core excitations and strong correlations (2019) (0)
Caught in the act: Excited-state Proton Transfer to the solvent followed in real time by non-linear THz spectroscopy (2020) (0)
A benchmark dataset for Hydrogen Combustion (2022) (0)
Synthesis of Pure and N-substituted Cyclic Hydrocarbons (e.g. Pyrimidine) via Gas-Phase Ion-Molecule Reactions (2015) (0)
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. (2023) (0)
Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine (2023) (0)
Addressing ﬁrst derivative discontinuities in orbital-optimized opposite-spin scaled second-order perturbation theory with regularization (2017) (0)
The rupture mechanism of rubredoxin is more complex than previously thought† (2020) (0)
Topical Review Introduction (2011) (0)
Oxygen Isotope Exchange between Carbon Dioxide and Iron Oxides on Mars' Surface. (2022) (0)
Computational interstellar chemistry (2010) (0)
Caught in the act: Observation of the solvent response triggered by excited-state proton transfer in real time (2021) (0)
Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective. (2021) (0)
Inclusion of Long-range Exchange in TD-DFT: Towards a Quantitative Charge-transfer Model (2006) (0)
Even Faster Exact Exchange for Solids via Tensor Hypercontraction (2023) (0)
Editorial (2016) (0)
Statistical Mechanics Improves Density Functional Theory for Electrocatalytic Metal Surface Properties and CO Binding Trends (2020) (0)
Synthesis of N-substituted Cyclic Hydrocarbons, such as Pyrimidine, in The Ionosphere of Titan (2014) (0)
Shell Analogs of Closed Shell Reaction Paths : The Sw 2 ’ Case 8 (0)
Back Cover: The Role of Hydroxyl Group Acidity on the Activity of Silica‐Supported Secondary Amines for the Self‐Condensation of n‐Butanal (ChemSusChem 3/2015) (2015) (0)
Lawrence Berkeley National Laboratory Recent Work Title Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga / H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl 3 Permalink (2019) (0)
Attenuated second order Møller-Plesset perturbation theory: correcting finite basis set errors and infinite basis set inaccuracies (2015) (0)
DYNAMICS OF THE "EXCESS'' ELECTRON IN SMALL WATER CLUSTER ANIONS (2005) (0)
Singlet Excited States of Cl and Br Molecules: New Theories Applied to the -XO and -XO2 (X=C1 and Br) Chromophores (1998) (0)
The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks (2020) (0)
Title Hexane Cracking on ZSM-5 and Faujasite Zeolites : A QM / MM / QCT Study Permalink (2015) (0)
A Synergistic Approach to the Development of New Classes of Hydrogen Storage Materials (2006) (0)
Editorial (2014) (0)
Theoretical studies on the electronically excited states of helium clusters (2011) (0)
• Correlations between Enzyme Catalysis, Heterogeneous Catalysis and Homogeneous Catalysis • New Methods of Catalyst Synthesis • Characterization of Catalysts under Reaction Conditions • Global Catalytic Processes (2001) (0)
Future Directions of Catalysis Science—Workshop (2001) (0)
Formation Routes For Pure and N-substituted Cyclic Hydrocarbon Molecules in The Ionosphere of Titan (2013) (0)
Fast methods for evaluating molecular electron correlation energies (2005) (0)
Inﬂuence of Electron Withdrawing Groups on Ultrafast Intersystem Crossing by Transient X-ray Absorption Spectroscopy at the Carbon K-Edge (2022) (0)
Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy. (2023) (0)
Quantum Mechanical Modeling of Catalytic Processes (2011) (0)
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments (2022) (0)
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. (2023) (0)
Editorial (2010) (0)
Excited-State Dynamics during Primary C-I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy. (2023) (0)
Title Theoretical Study of 4-( Hydroxymethyl ) benzoic Acid Synthesis from Ethylene and 5-( Hydroxymethyl ) furoic Acid Catalyzed by Sn-BEA Permalink (2016) (0)
Multiple exciton generation in organic materials through singlet fission: A theoretical perspective (2011) (0)
Growth of Small Carbonaceous Complexes via Ion-Molecule Mechanisms (2012) (0)
Central moments in quantum chemistry (2008) (0)
Solving Schr¨ odinger's Equation Using Random Walks (2004) (0)
IV.C.1 Hydrogen Storage in Metal-Organic Frameworks (2015) (0)
Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme (2006) (0)
Core excitations: how far can we push correlated single-reference formalism for ∆ -based methods? (2022) (0)
Dynamic signature of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states. (2021) (0)
Fast and accurate self-interaction-free methods for calculating electronic excitations (2007) (0)
xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries : Dipole moment inversion and barriers to radical-radical association using XYG 3 and XYGJ-OS (2018) (0)
FAST ALGORITHMS FOR AB INITIO MOLECULAR DYNAMICS (2005) (0)
Title Reaction dynamics of zeolite-catalyzed alkene methylation by methanol Permalink (2014) (0)
On the characterization of charge-transfer effects in non-covalently bound molecular complexes (2018) (0)
Linear scaling integral fitting (2007) (0)
Model systems for singlet fission in organic solar cells (2011) (0)
Miller Group Alumni (2012) (0)
ff ects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis † (2018) (0)
Exploring molecular formation and growth upon ionization of van der Waals clusters using ab-initio molecular dynamics (2019) (0)

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