Michael J Frisch
#89,451
Most Influential Person Now
Researcher
Michael J Frisch's AcademicInfluence.com Rankings
Michael J Frischcomputer-science Degrees
Computer Science
#3023
World Rank
#3170
Historical Rank
Computational Linguistics
#100
World Rank
#102
Historical Rank
Machine Learning
#271
World Rank
#274
Historical Rank
Artificial Intelligence
#446
World Rank
#453
Historical Rank
Download Badge
Computer Science
Michael J Frisch's Degrees
- PhD Computer Science Stanford University
- Masters Computer Science University of California, Berkeley
- Bachelors Computer Science University of California, Berkeley
Similar Degrees You Can Earn
Why Is Michael J Frisch Influential?
(Suggest an Edit or Addition)Michael J Frisch'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
- Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields (1994) (15163)
- Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets (1984) (6013)
- Gaussian 03, Revision E.01. (2007) (5677)
- An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules (1998) (3884)
- Gaussian 09W, revision A. 02 (2009) (3323)
- MP2 energy evaluation by direct methods (1988) (2122)
- Using redundant internal coordinates to optimize equilibrium geometries and transition states (1996) (2111)
- A complete basis set model chemistry. VI. Use of density functional geometries and frequencies (1999) (1996)
- Continuous surface charge polarizable continuum models of solvation. I. General formalism. (2010) (1840)
- Toward a systematic molecular orbital theory for excited states (1992) (1832)
- A comparison of models for calculating nuclear magnetic resonance shielding tensors (1996) (1687)
- A NEW ONIOM IMPLEMENTATION IN GAUSSIAN98. PART I. THE CALCULATION OF ENERGIES, GRADIENTS, VIBRATIONAL FREQUENCIES AND ELECTRIC FIELD DERIVATIVES (1999) (1538)
- A complete basis set model chemistry. VII. Use of the minimum population localization method (2000) (1430)
- A direct MP2 gradient method (1990) (1245)
- Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. (2006) (1055)
- Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory (1980) (1002)
- Semi-direct algorithms for the MP2 energy and gradient (1990) (966)
- Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations (1996) (838)
- Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. (2006) (740)
- Solvent effects. 1. The mediation of electrostatic effects by solvents (1991) (730)
- The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets (1992) (695)
- A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. (2006) (612)
- Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2 (1986) (533)
- Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules (2002) (509)
- Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints (2003) (485)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals (2001) (439)
- Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach. (2007) (393)
- Achieving Linear Scaling for the Electronic Quantum Coulomb Problem (1996) (368)
- A Density Functional with Spherical Atom Dispersion Terms. (2012) (365)
- Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study (1992) (364)
- Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method. (2006) (362)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics (2002) (353)
- Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory (1996) (345)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions (2001) (312)
- Gaussian 94 user's reference (1996) (311)
- Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. (2006) (299)
- Analytic Raman intensities from molecular electronic wave functions (1986) (283)
- Ab initio Ehrenfest dynamics. (2005) (282)
- Theoretical study of blocked glycine and alanine peptide analogs (1991) (274)
- Calculation of Optical Rotation Using Density Functional Theory (2001) (268)
- Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application (1991) (261)
- Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals (1995) (261)
- Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. (2007) (260)
- Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid (1992) (257)
- Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry (1998) (243)
- Analytic evaluation and basis set dependence of intensities of infrared spectra (1986) (242)
- Achieving linear scaling in exchange-correlation density functional quadratures (1996) (217)
- Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl) (1985) (215)
- Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence (2000) (212)
- Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory. (2009) (195)
- Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment. (2010) (186)
- Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems. (2006) (184)
- Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations? (2005) (181)
- Practical computation of electronic excitation in solution: vertical excitation model (2011) (180)
- A direct derivative MC-SCF procedure (1996) (175)
- A restricted-open-shell complete-basis-set model chemistry. (2006) (175)
- A linear scaling method for Hartree–Fock exchange calculations of large molecules (1996) (171)
- Molecular orbital study of the dimers (AHn)2 formed from ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride (1985) (171)
- An evaluation of three direct MC-SCF procedures (1992) (162)
- Analysis of the effect of electron correlation on charge density distributions (1992) (161)
- A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone (1998) (160)
- Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine) (1983) (158)
- An investigation of the performance of a hybrid of Hartree‐Fock and density functional theory (1992) (151)
- First hyperpolarizability of polymethineimine with long-range corrected functionals. (2007) (148)
- Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms (2003) (144)
- Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence. (2006) (138)
- Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios (1995) (134)
- Transformation between Cartesian and pure spherical harmonic Gaussians (1995) (134)
- Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives (1993) (129)
- Molecular orbital studies of vibrational frequencies (2009) (128)
- Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone (1997) (122)
- First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. (2009) (119)
- A variational formulation of the polarizable continuum model. (2010) (117)
- Geometry optimization with QM/MM methods II: Explicit quadratic coupling (2006) (116)
- The Theoretical Calculation of Vibrational Circular Dichroism Spectra. (1995) (115)
- The vinylidene-acetylene isomerization barrier (1981) (112)
- Direct analytic SCF second derivatives and electric field properties (1990) (112)
- Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach (2004) (111)
- Oscillator Strength: How Does TDDFT Compare to EOM-CCSD? (2011) (111)
- The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlation (1985) (109)
- Ab initio computation of the enthalpies of some gas-phase hydration reactions (1983) (106)
- Coupled-cluster calculations of optical rotation (2003) (106)
- Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. (2006) (104)
- Achieving linear-scaling computational cost for the polarizable continuum model of solvation (2004) (101)
- Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States. (2011) (100)
- Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities. (2011) (99)
- Determination of absolute configuration using ab initio calculation of optical rotation. (2003) (95)
- Determination of absolute configuration using optical rotation calculated using density functional theory. (2002) (95)
- Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism. (2004) (95)
- Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States. (2011) (94)
- A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules (1980) (87)
- Nonresonant optical activity of isolated organic molecules. (2005) (86)
- Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones. (2004) (85)
- Molecular orbital study of some protonated bases (1982) (82)
- QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. (2008) (80)
- Ab initio calculation of molar volumes: Comparison with experiment and use in solvation models (1995) (78)
- Thermal decomposition of silane. (1986) (78)
- Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis. (2009) (74)
- Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP. (2010) (74)
- Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling (2011) (73)
- Noncollinear magnetism in density functional calculations (2006) (73)
- Abinitio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces (1984) (72)
- Hydrogen bonds between first‐row hydrides and acetylene (1983) (69)
- Nonequilibrium Fermi golden rule for electronic transitions through conical intersections. (2011) (67)
- A molecular orbital study of some lithium ion complexes (1983) (67)
- Cavity ring-down polarimetry (CRDP): theoretical and experimental characterization (2002) (66)
- A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation. (2012) (66)
- PREDICTION OF VIBRATIONAL CIRCULAR DICHROISM SPECTRA USING DENSITY FUNCTIONAL THEORY : CAMPHOR AND FENCHONE (1996) (63)
- Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies (2006) (63)
- Ab initio potential energy curve for CH bond dissociation in methane (1982) (63)
- Improving harmonic vibrational frequencies calculations in density functional theory (1997) (62)
- Gradient theory applied to the Brueckner doubles method (1991) (61)
- Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes (2000) (61)
- Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations. (2017) (59)
- The lowest singlet potential surface of formaldehyde (1981) (59)
- How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media. (2008) (59)
- The ground-state singlet potential surface for C2H4 (1982) (58)
- Cyclic C3 structures (1981) (58)
- On the optimization of Gaussian basis sets (2003) (57)
- The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study (2007) (56)
- Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics (2002) (55)
- Noncollinear density functional theory having proper invariance and local torque properties (2013) (54)
- The stability of fluorovinylidene and difluorovinylidene (1981) (54)
- Steepest descent reaction path integration using a first-order predictor-corrector method. (2010) (54)
- Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations. (2005) (53)
- Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method (2009) (51)
- Analytic energy gradients for the Gaussian very fast multipole method (GvFMM) (1996) (49)
- Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis. (2004) (48)
- Hydrogen bonds between hydrogen halides and unsaturated hydrocarbons (1982) (48)
- CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations (2007) (48)
- Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF (2000) (47)
- Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations (2003) (46)
- Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures. (2016) (46)
- Optical Activity of 1-Butene, Butane, and Related Hydrocarbons (2004) (45)
- Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. (2014) (45)
- Further theoretical examination of the F + H2 entrance channel barrier (1985) (43)
- Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. (2010) (43)
- Excited states of porphyrin isomers and porphycene derivatives: a SAC-CI study. (2005) (42)
- Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions. (2011) (42)
- Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide (1985) (41)
- Unusual low-energy isomers for simple radical cations (1983) (41)
- Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation (2010) (39)
- Modern Theories of Continuum Models (2007) (38)
- Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation (2007) (38)
- Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study. (2014) (37)
- Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations. (2014) (36)
- Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. (2014) (35)
- Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate. (2002) (35)
- Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states (2020) (35)
- Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals (1995) (35)
- Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM) (1996) (34)
- On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches. (2009) (34)
- Stability of the complex generalized Hartree-Fock equations. (2015) (32)
- Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions (1995) (32)
- Charge transfer excitations in TDDFT: A ghost‐hunter index (2017) (32)
- Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states. (2004) (32)
- Systematic Model Chemistries Based on Density Functional Theory: Comparison with traditional Models and with Experiment (1996) (31)
- Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians. (2017) (31)
- Gaussian 98 Programmer's reference (1998) (30)
- Practical Density Functionals beyond the Overdelocalization-Underbinding Zero-Sum Game. (2017) (30)
- Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD)approach (2003) (30)
- Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181. (2008) (30)
- Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study (1986) (30)
- Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions (1986) (30)
- Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study. (2006) (28)
- Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates (1982) (28)
- Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations. (2011) (28)
- Integrating steepest-descent reaction pathways for large molecules. (2011) (28)
- The structure and stability of the acetylene dication (1982) (27)
- On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path. (2016) (27)
- A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit (2000) (27)
- Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings (2019) (27)
- Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry. (2017) (26)
- Basis set dependence of correlation corrections to protonation energies (1981) (26)
- Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes. (2002) (26)
- How far do electrons delocalize? (2014) (25)
- Getting the Most out of ONIOM: Guidelines and Pitfalls (2010) (25)
- Inclusion of Explicit Solvent Molecules in a Self-Consistent-Reaction Field Model of Solvation (1994) (25)
- Automatically generated Coulomb fitting basis sets: design and accuracy for systems containing H to Kr. (2007) (24)
- A new efficient approach to the direct restricted active space self-consistent field method (2003) (24)
- Comparison of Local, Nonlocal, and Hybrid Density Functionals Using Vibrational Absorption and Circular Dichroism Spectroscopy (1996) (24)
- Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II (1998) (23)
- Ab initio non-relativistic spin dynamics. (2014) (22)
- The convergence of complete active space self-consistent-field energies to the complete basis set limit. (2005) (22)
- Practical auxiliary basis implementation of Rung 3.5 functionals. (2014) (22)
- Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study (2009) (22)
- Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach (2016) (21)
- Theoretical investigation of the rotational barrier in allyl and 1,1,3,3-tetramethylallyl ions (1993) (21)
- How are the charge transfer descriptors affected by the quality of the underpinning electronic density? (2018) (20)
- Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route. (2017) (20)
- Relativistic Two-Component Multi-Reference Configuration Interaction Method with Tunable Correlation Space. (2020) (19)
- Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. (2014) (19)
- Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method. (2019) (19)
- QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. (2011) (19)
- Conformational Spaces and Absolute Configurations of Chiral Fluorinated Inhalation Anaesthetics. A Theoretical Study (1999) (19)
- DENSITY FUNCTIONAL STUDY OF THE INFRARED VIBRATIONAL SPECTRA OF C70 (1998) (18)
- Brueckner doubles coupled cluster method with the polarizable continuum model of solvation. (2011) (18)
- Quantifying solvated electrons' delocalization. (2015) (18)
- Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar. (2015) (18)
- The structure of CCH (1981) (17)
- Is N-protonated hydrogen isocyanide, H2NC+, an observable interstellar species? (1986) (17)
- A theoretical study of alanine dipeptide and analogs (2009) (17)
- Comment on “Assessment of complete basis set methods for calculation of enthalpies of formation” [J. Chem. Phys. 108, 692 (1998)] (1998) (17)
- Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals (2021) (17)
- Long-range-corrected Rung 3.5 density functional approximations. (2018) (17)
- A fifth-order method for two-electron integral derivative transformation (1992) (16)
- Computational Bottlenecks in Molecular Orbital Calculations (1991) (16)
- An overlap criterion for selection of core orbitals (2002) (16)
- Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution (2000) (16)
- A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices. (2010) (15)
- Analytic second derivatives for semiempirical models based on MNDO (2009) (15)
- Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock. (2009) (15)
- Investigating the optical properties of BOIMPY dyes using ab initio tools. (2017) (14)
- Effect of Conjugation on Electron Distributions. Separation of σ and π Terms. (2016) (13)
- M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. (2019) (13)
- Quantifying Electron Delocalization in Electrides. (2016) (13)
- An improved criterion for evaluating the efficiency of two-electron integral algorithms (1993) (13)
- A moller–plesset study of the energies of AHn molecules (A = Li to F) (2009) (12)
- NMR coupling, hybrid orbital character, and bond distances in boron hydrides (1976) (12)
- Oscillator Strengths in ONIOM Excited State Calculations. (2011) (11)
- Modeling Proton Jumps in HY Zeolite: Effects of Acid Site Heterogeneity (2007) (10)
- Time-Dependent Complete Active Space Embedded in a Polarizable Force Field. (2019) (10)
- Link atom bond length effect in ONIOM excited state calculations. (2010) (9)
- Relativistic interactions in the radical pair model of magnetic field sense in CRY-1 protein of Arabidopsis thaliana. (2009) (9)
- Electron Delocalization Range in Atoms and on Molecular Surfaces. (2016) (8)
- Modelling the Runtime of the Gaussian Computational Chemistry Application and Assessing the Impacts of Microarchitectural Variations (2011) (8)
- Quadratically convergent simultaneous optimization of wavefunction and geometry (2009) (8)
- Vibrational self-consistent field theory using optimized curvilinear coordinates. (2017) (8)
- Ab initio quantum chemistry on a ccNUMA architecture using openMP III (2000) (7)
- Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method. (2012) (7)
- Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density (2018) (7)
- Application of the ONIOM method to enantioselective deprotonation in the presence of spartein (2006) (6)
- Comment on "A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/gaussian approach" [J. Chem. Phys. 133, 244111 (2010)]. (2011) (6)
- Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals. (2013) (6)
- M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases. (2020) (6)
- A density functional for core-valence correlation energy. (2015) (6)
- Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene (2004) (5)
- 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. 121, 11542 (2004)]. (2005) (5)
- Ab Initio Quantum Chemistry on a Workstation Cluster (1995) (5)
- Modelling the Performance of the Gaussian Chemistry Code on x86 Architectures (2006) (5)
- Fixed-Node, Importance-Sampling Diffusion Monte Carlo for Vibrational Structure with Accurate and Compact Trial States. (2018) (5)
- Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate. (2010) (5)
- CASSCF Calculations for Excited States of Large Molecules: Choosing when to use the RASSCF, ONIOM and MMVB Approximations (2008) (5)
- Scalability of Gaussian 03 on SGI Altix: The Importance of Data Locality on CC-NUMA Architecture (2009) (4)
- Erratum: Analytic evaluation and basis set dependence of intensities of infrared spectra [J. Chem. Phys. 84, 2262 (1986)] (1986) (4)
- Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra. (2021) (4)
- Theoretical Investigation of the Rotational Barrier in Allyl and 1,1,3, 3‐Tetramethylallyl Ions. (1993) (3)
- Geometry Optimization with Multilayer Methods Using Least-Squares Minimization. (2010) (3)
- A Bond-Energy/Bond-Order and Populations Relationship. (2022) (3)
- Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional. (2020) (3)
- Solvent Effects. Part 3. Tautomeric Equilibria of Formamide and 2‐ Pyridone in the Gas Phase and Solution. An ab initio SCRF Study. (1992) (3)
- The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit. (2006) (3)
- ab initio determination of bond dissociation energies: The first‐row diatomics co, N2, NO, O2, and F2 (2009) (2)
- Simultaneous Optimization of Nuclear-Electronic Orbitals. (2022) (2)
- An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+ (2009) (2)
- Density of States Guided Møller-Plesset Perturbation Theory. (2014) (2)
- The electronic structure and electrostatics of nitrous oxide (2009) (2)
- Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. (2022) (1)
- Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients. (2020) (1)
- Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism. (2016) (1)
- Three‐layer ONIOM Studies of Rhodopsin in the Dark State: Shedding Light on the Protonation State of Glu‐181 (2008) (1)
- Re-integration with anchor points algorithm for ab initio molecular dynamics. (2021) (1)
- Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. (2011) (1)
- Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)] (2012) (1)
- 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)
- CHARACTERISTICS OF HALOGEN BONDS IN THE CRYSTAL OF IODINE WITH RELATIVISTIC EFFECTS (0)
- Improved Geometries and Frequencies with the PFD-3B DFT Method. (2022) (0)
- Cover Image (2018) (0)
- Analytic Evaluation of IR Intensities and Polarizabilities by Two-Configuration SCF Wave Functions (1986) (0)
- Analytic evaluation of infrared intensities and polarizabilities by two-configuration field wave functions (1986) (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- Exploring the reactivity by integrating the intrinsic reaction coordinate: The excited state proton transfer in the Green Fluorescent Protein (2014) (0)
- Coming Soon, Volume 37, Issue 8 (2016) (0)
- Correction to "Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method". (2020) (0)
- Thermal Decomposition of Silane (1986) (0)
- State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives (2023) (0)
- Towards Large Scale Hybrid QM / MM Dynamics of Complex Systems with Advanced Point Dipole Polarizable Embedding (2019) (0)
- CONFORMATIONAL AND SOLVENT EFFECTS ON OPTICAL ROTATION: SUBSTITUTED EPOXIDES (2006) (0)
- An approach to noncollinear DFT having proper invariance and local torque properties (2013) (0)
- Generalized-gradient approximations with non-vanishing exchange-correlation magnetic torque (2012) (0)
- Remarks on Characteristic Values and Associated Solutions of Mathieus Differential Equation, Exponential Integral, and Systems of Hyperbolic P.D.E. (Remark on Algorithms 352, 385, 392) (1972) (0)
- On the Use of Incomplete LU Decomposition as a Preconditioning Technique for Density Fitting in Electronic Structure Computations (2007) (0)
- Third Swiss-Japanese Joint Meeting on Bioprocess Development: Montreux, 25–27 October1992 (1993) (0)
- The Convergence of CASSCF-CISD Energies to the Complete Basis Set Limit (2006) (0)
- Shell Analogs of Closed Shell Reaction Paths : The Sw 2 ’ Case 8 (0)
- Modeling Acid / Base Chemistry in Zeolites : Structure and Dynamics Calculations for Comparison with NMR (2006) (0)
This paper list is powered by the following services:
What Schools Are Affiliated With Michael J Frisch?
Michael J Frisch is affiliated with the following schools:
- University of California, Berkeley
- Emory University
- Indiana University
- Weizmann Institute of Science
- University of Southern California
- University of Massachusetts Medical School
- Kyoto University
- Yale University
- Indiana University Bloomington
- University of Massachusetts Amherst
- Vilnius University
- Hebrew University of Jerusalem
- Stanford University
- University of Washington
- University of Massachusetts
- Australian National University
- Wesleyan University
