Gustavo E Scuseria
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Chemistry Physics
Gustavo E Scuseria's Degrees
- PhD Chemistry University of Buenos Aires
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(Suggest an Edit or Addition)Gustavo E Scuseria'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
- Hybrid functionals based on a screened Coulomb potential (2003) (11669)
- Gaussian 03, Revision E.01. (2007) (5677)
- Restoring the density-gradient expansion for exchange in solids and surfaces. (2007) (5232)
- Crystalline Ropes of Metallic Carbon Nanotubes (1996) (4696)
- Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. (2003) (4359)
- Influence of the exchange screening parameter on the performance of screened hybrid functionals. (2006) (4021)
- An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules (1998) (3884)
- Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] (2006) (3837)
- Gaussian 09W, revision A. 02 (2009) (3323)
- Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional (1999) (2995)
- Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes (2003) (1703)
- Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. (2004) (1613)
- Electronic structure and stability of semiconducting graphene nanoribbons. (2006) (1406)
- Assessment of a long-range corrected hybrid functional. (2006) (1399)
- Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. (2005) (1385)
- An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations (1988) (1272)
- Generalized gradient approximation for solids and their surfaces (2007) (1106)
- Theory and applications of computational chemistry : the first forty years (2005) (922)
- C2F, BN, AND C NANOSHELL ELASTICITY FROM AB INITIO COMPUTATIONS (2001) (905)
- Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD) (1989) (851)
- Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. (2006) (772)
- Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits. (2005) (727)
- TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids. (2008) (694)
- A novel form for the exchange-correlation energy functional (1998) (595)
- Assessment and validation of a screened Coulomb hybrid density functional. (2004) (592)
- Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model (1999) (540)
- A new implementation of the full CCSDT model for molecular electronic structure (1988) (504)
- Tests of functionals for systems with fractional electron number. (2007) (501)
- Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons. (2007) (463)
- The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory (2011) (451)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals (2001) (439)
- Linear Scaling Density Functional Calculations with Gaussian Orbitals (1999) (377)
- Can short-range hybrids describe long-range-dependent properties? (2009) (368)
- Achieving Linear Scaling for the Electronic Quantum Coulomb Problem (1996) (368)
- Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional. (2004) (354)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics (2002) (353)
- Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms (2015) (353)
- Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems (1999) (346)
- Understanding band gaps of solids in generalized Kohn–Sham theory (2016) (345)
- Uranium Stabilization of C28: A Tetravalent Fullerene (1992) (342)
- Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. (2006) (332)
- Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application (1987) (331)
- Predicting Band Gaps with Hybrid Density Functionals. (2016) (329)
- 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)
- Screened hybrid density functionals for solid-state chemistry and physics. (2009) (311)
- Tests of a ladder of density functionals for bulk solids and surfaces (2004) (301)
- Comparison of coupled-cluster methods which include the effects of connected triple excitations (1990) (285)
- Linear scaling coupled cluster and perturbation theories in the atomic orbital basis (1999) (280)
- The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results (1987) (268)
- The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3 (1991) (261)
- Local hybrid functionals (2003) (249)
- Half-metallic graphene nanodots: A comprehensive first-principles theoretical study (2007) (237)
- Achieving Chemical Accuracy with Coupled-Cluster Theory (1995) (234)
- The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach. (2008) (234)
- Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations (1997) (228)
- Accurate treatment of solids with the HSE screened hybrid (2011) (225)
- Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+. (2007) (225)
- Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)] (2009) (224)
- Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional. (2006) (219)
- Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2 (1991) (219)
- Achieving linear scaling in exchange-correlation density functional quadratures (1996) (217)
- Hybrid density-functional theory and the insulating gap of UO2. (2002) (216)
- Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization (1989) (213)
- Generalized gradient approximation model exchange holes for range-separated hybrids. (2008) (210)
- Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory (2007) (209)
- Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications (1990) (207)
- A black-box self-consistent field convergence algorithm: One step closer (2002) (203)
- Ab initio theoretical predictions of the equilibrium geometries of C60, C60H60 and C60F60 (1991) (195)
- Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems. (2006) (184)
- Atomic orbital Laplace-transformed second-order Møller–Plesset theory for periodic systems (2001) (177)
- Projected Hartree-Fock theory. (2012) (176)
- Observing metal-catalyzed chemical reactions in situ using surface-enhanced Raman spectroscopy on Pd-Au nanoshells. (2008) (174)
- A linear scaling method for Hartree–Fock exchange calculations of large molecules (1996) (171)
- THE EQUILIBRIUM GEOMETRY OF C60 AS PREDICTED BY SECOND-ORDER (MP2) PERTURBATION THEORY (1991) (171)
- Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)] (2004) (169)
- Insight into the mechanism of sidewall functionalization of single-walled nanotubes: an STM study (1999) (164)
- Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods (2017) (161)
- Density functional theory studies of the electronic structure of solid state actinide oxides. (2013) (160)
- Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction (2008) (155)
- Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory (1992) (154)
- Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence. (2013) (151)
- Optimized effective potentials yielding Hartree-Fock energies and densities. (2006) (145)
- Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional (2006) (145)
- Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms (2003) (144)
- Role of sp 3 carbon and 7-membered rings in fullerene annealing and fragmentation (1993) (143)
- Edge effects in finite elongated graphene nanoribbons (2007) (142)
- The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals. (2007) (142)
- Long-range-corrected hybrids including random phase approximation correlation. (2009) (141)
- Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method (1986) (140)
- Predicting proton transfer barriers with density functional methods (1999) (137)
- The equilibrium structure of C70. An ab initio Hartree-Fock study (1991) (136)
- The vibrational frequencies of ozone (1990) (135)
- Accurate solid-state band gaps via screened hybrid electronic structure calculations. (2008) (135)
- Projected quasiparticle theory for molecular electronic structure. (2011) (134)
- Single-Walled Carbon Nanotube±Polymer Composites: Strength and Weakness** (133)
- Progress in the development of exchange-correlation functionals (2005) (133)
- Assessment of a Middle-Range Hybrid Functional. (2008) (132)
- Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn) (1993) (131)
- The optimization of molecular orbitals for coupled cluster wavefunctions (1987) (131)
- Density functionals that recognize covalent, metallic, and weak bonds. (2013) (130)
- Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals. (2004) (129)
- A quantitative study of the scaling properties of the Hartree–Fock method (1995) (126)
- Seniority zero pair coupled cluster doubles theory. (2014) (125)
- Electronic structure of copper phthalocyanine: a comparative density functional theory study. (2008) (125)
- Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms (1997) (125)
- Mechanically induced defects and strength of BN nanotubes (2002) (124)
- Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides (2006) (122)
- Mechanistic insights into cobalt( II / III )-catalyzed C – H oxidation: a combined theoretical and experimental study † (2015) (120)
- Assessment of correlation energies based on the random-phase approximation (2011) (119)
- Theoretical Evidence for a C60 "Window" Mechanism (1994) (116)
- Adenine− and Adenosine Monophosphate (AMP)−Gold Binding Interactions Studied by Surface-Enhanced Raman and Infrared Spectroscopies (2009) (113)
- The electronic structure of Ca@C60 (1993) (113)
- Negative curvature and hyperfullerenes (1992) (113)
- Hybrid functionals including random phase approximation correlation and second-order screened exchange. (2010) (113)
- The dipole moment of carbon monoxide (1991) (112)
- An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT (2004) (112)
- What is the Best Alternative to Diagonalization of the Hamiltonian in Large Scale Semiempirical Calculations (1999) (111)
- A theoretical study of buckminsterfullerene reaction products: C60+C60 (1993) (110)
- Hybrid functionals with local range separation. (2008) (110)
- Exchange and correlation in open systems of fluctuating electron number (2007) (110)
- Exact parameterization of fermionic wave functions via unitary coupled cluster theory. (2019) (110)
- Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes. (2007) (109)
- Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy. (2011) (108)
- Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional. (2011) (106)
- Electromechanical properties of suspended graphene nanoribbons. (2009) (105)
- A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals (1998) (105)
- Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects (2006) (104)
- Achieving linear-scaling computational cost for the polarizable continuum model of solvation (2004) (101)
- Fluorinated single-wall carbon nanotubes (2001) (101)
- Scaling down the Perdew-Zunger self-interaction correction in many-electron regions. (2006) (101)
- The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional (2000) (100)
- Isomers of C20. Dramatic effect of gradient corrections in density functional theory (1993) (100)
- IMPROVING SELF-CONSISTENT FIELD CONVERGENCE BY VARYING OCCUPATION NUMBERS (1999) (99)
- Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states. (2003) (99)
- Multideterminant Wave Functions in Quantum Monte Carlo. (2012) (94)
- Lattice defects and magnetic ordering in plutonium oxides: a hybrid density-functional-theory study of strongly correlated materials. (2005) (94)
- The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO (1989) (93)
- A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method (1988) (93)
- Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions. (2005) (92)
- Can Single-Reference Coupled Cluster Theory Describe Static Correlation? (2015) (91)
- Comparison of self-consistent field convergence acceleration techniques. (2012) (89)
- Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo. (2001) (89)
- Ab Initio Calculations of Fullerenes (1996) (88)
- Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study. (2012) (86)
- Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes. (2006) (85)
- Seniority-based coupled cluster theory. (2014) (85)
- Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory. (2005) (85)
- Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks (2012) (85)
- Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes (2008) (84)
- A fast multipole method for periodic systems with arbitrary unit cell geometries (1998) (83)
- An O(N) tight-binding study of carbon clusters up to C8640: the geometrical shape of the giant icosahedral fullerenes (1996) (82)
- Blind test of density-functional-based methods on intermolecular interaction energies. (2016) (81)
- Linear scaling electronic structure methods in chemistry and physics (2003) (81)
- Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals. (2008) (80)
- Strong correlations via constrained-pairing mean-field theory. (2009) (80)
- Density Matrix Embedding from Broken Symmetry Lattice Mean-Fields (2013) (80)
- Many-electron self-interaction and spin polarization errors in local hybrid density functionals. (2010) (79)
- Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions. (2009) (78)
- Range separation and local hybridization in density functional theory. (2008) (76)
- Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities. (2008) (76)
- Noncollinear magnetism in density functional calculations (2006) (73)
- Entanglement and polyradical character of polycyclic aromatic hydrocarbons predicted by projected Hartree-Fock theory. (2013) (73)
- Nuclear spin-spin coupling constant of hydrogen molecule with deuterium (HD) (1988) (72)
- Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional (2011) (70)
- Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches. (2004) (70)
- Electron correlation in solids via density embedding theory. (2014) (70)
- Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures (2000) (70)
- Kinetic energy density dependent approximations to the exchange energy (1999) (69)
- Ab initio multireference study of the BN molecule (1992) (69)
- Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. (2005) (68)
- Particle-particle and quasiparticle random phase approximations: connections to coupled cluster theory. (2013) (68)
- Effective local potentials for orbital-dependent density functionals. (2006) (67)
- Noble Gas Endohedral Complexes of C60 Buckminsterfullerene (1997) (67)
- The connection between self-interaction and static correlation: a random phase approximation perspective (2010) (67)
- Chain-length-dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates. (2006) (66)
- Exact-exchange energy density in the gauge of a semilocal density functional approximation (2007) (66)
- Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications (1988) (66)
- Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies. (2008) (65)
- Spin–spin coupling constants of CO and N2 (1987) (65)
- Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems. (2008) (65)
- Thermodynamics of yield in boron nitride nanotubes (2003) (65)
- Theoretical study of ZnO phases using a screened hybrid density functional (2006) (64)
- Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies (1986) (64)
- On the difference between variational and unitary coupled cluster theories. (2017) (64)
- Is fullerene C60 large enough to host a multiply bonded dimetal? (2008) (63)
- Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects? (2008) (63)
- Single wall carbon nanotubes density of states: comparison of experiment and theory (2003) (63)
- Improving harmonic vibrational frequencies calculations in density functional theory (1997) (62)
- The infrared spectrum of cyclotetraoxygen, O4: A theoretical investigation employing the single and double excitation coupled cluster method (1990) (62)
- Long-Range-Corrected Hybrids Based on a New Model Exchange Hole. (2009) (62)
- Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects. (2006) (62)
- Computing the energy of a water molecule using multideterminants: a simple, efficient algorithm. (2011) (61)
- Nuclear spin-spin coupling in the methane isotopomers (1991) (61)
- Thermochemistry of fluorinated single wall carbon nanotubes. (2001) (61)
- Quasiparticle Coupled Cluster Theory for Pairing Interactions (2014) (60)
- Half-metallic zigzag carbon nanotube dots. (2008) (57)
- Generalized Hartree-Fock Description of Molecular Dissociation. (2011) (57)
- Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials (2013) (57)
- Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization. (2008) (56)
- Assessment of simple exchange-correlation energy functionals of the one-particle density matrix (2002) (56)
- Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory (2008) (55)
- Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems. (2008) (55)
- Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics (2002) (55)
- An assessment for the full coupled cluster method including all single, double, and triple excitations: The diatomic molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2 (1990) (54)
- Noncollinear density functional theory having proper invariance and local torque properties (2013) (54)
- The elusive signature of CH5+ (1993) (54)
- Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities? (2015) (53)
- Assessment of Density Functionals for Predicting One-Bond Carbon-Hydrogen NMR Spin-Spin Coupling Constants. (2005) (52)
- Structures and electronic properties of platinum nitride by density functional theory (2005) (52)
- The anharmonic force fields of HOF and F2O (1988) (52)
- Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects. (2004) (51)
- Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems. (2006) (51)
- Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism (2000) (51)
- Revisiting infinite lattice sums with the periodic fast multipole method. (2004) (50)
- Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films (2013) (49)
- Multi-component symmetry-projected approach for molecular ground state correlations. (2013) (49)
- What is the lowest-energy isomer of the C60 dimer? (1996) (49)
- Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional. (2004) (49)
- Analytic energy gradients for the Gaussian very fast multipole method (GvFMM) (1996) (49)
- Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds? (2014) (49)
- Mott transition of MnO under pressure: A comparison of correlated band theories (2006) (48)
- C2 fragmentation energy of C60 revisited: theory disagrees with most experiments (1998) (48)
- Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts. (2009) (48)
- Why are buckyonions round? (1998) (48)
- A redundant internal coordinate algorithm for optimization of periodic systems (2001) (48)
- Local hybrid functionals based on density matrix products. (2007) (47)
- A Cycloaddition Model for Fullerene Formation (1996) (47)
- Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: beyond the local density approximation. (2004) (46)
- Optical transitions in metallic single-walled carbon nanotubes. (2005) (46)
- Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations (2003) (46)
- Projected coupled cluster theory. (2017) (45)
- An ab initio study of TiC: A comparison of different levels of theory including density functional methods (1996) (45)
- A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides (2013) (45)
- Pair extended coupled cluster doubles. (2015) (44)
- Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems (1995) (44)
- Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3 studied with a screened hybrid functional (2012) (44)
- Tensor-structured coupled cluster theory. (2017) (44)
- Ab initio theoretical study of small GaAs clusters (1991) (43)
- Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets (2009) (43)
- Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube (2004) (42)
- Communication: ROHF theory made simple. (2010) (42)
- Perdew et al. Reply (2008) (41)
- Isomers of C60H36 and C70H36 (1994) (41)
- An efficient finite field approach for calculating static electric polarizabilities of periodic systems (2000) (41)
- Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals. (2009) (40)
- Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method (2002) (40)
- Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr (2013) (40)
- The screened hybrid density functional study of metallic thorium carbide (2008) (40)
- Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation. (2005) (40)
- Electronic spectra and response properties of BH and AlH (1989) (40)
- Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8 (2013) (39)
- How accurate are molecular mechanics predictions for fullerenes? A benchmark comparison with Hartree-Fock self-consistent field results (1993) (39)
- Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities (2013) (38)
- The trifluoride anion: a difficult challenge for quantum chemistry (1992) (38)
- The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods (1989) (38)
- Polyradical character and spin frustration in fullerene molecules: an ab initio non-collinear Hartree-Fock study. (2014) (38)
- High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals (2006) (38)
- A theoretical study of the C2 fragmentation energy of C60 and C70 (1993) (38)
- Linear scaling density matrix search based on sign matrices (2000) (37)
- Challenge of creating accurate and effective kinetic-energy functionals (2001) (37)
- Polynomial Similarity Transformation Theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian (2015) (37)
- Parameterized local hybrid functionals from density-matrix similarity metrics. (2008) (37)
- Mechanism of the photodissociation of s-tetrazine: a unimolecular triple dissociation (1986) (37)
- Interaction of atomic hydrogen with single-walled carbon nanotubes: a density functional theory study. (2004) (37)
- Calculation of spectra and spin–spin coupling constants using a coupled–cluster polarization propagator method (1987) (37)
- Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals (2009) (36)
- Ordering of the O-O stretching vibrational frequencies in ozone (1989) (36)
- Theoretical studies of fullerene annealing and fragmentation (1994) (36)
- Range-separated local hybrids. (2010) (36)
- Understanding and correcting the self-interaction error in the electrical response of hydrogen chains (2008) (36)
- Constrained active space unrestricted mean-field methods for controlling spin-contamination. (2011) (36)
- The equilibrium structures of giant fullerenes: faceted or spherical shape? An ab initio Hartree-Fock study of icosahedral C240 and C540 (1995) (36)
- The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions (2001) (36)
- Using Catalytic and Surface-Enhanced Raman Spectroscopy-Active Gold Nanoshells to Understand the Role of Basicity in Glycerol Oxidation (2013) (36)
- Formation, isolation, spectroscopic properties, and calculated properties of some isomers of C(60)H(36). (2001) (35)
- Ab initio calculations of tetrahedral hydrogenated buckminsterfullerene (1992) (35)
- Energy storage capacity of polymeric nitrogen (2006) (35)
- Longitudinal polarizability of carbon nanotubes. (2006) (35)
- Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM) (1996) (34)
- The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques. (2007) (34)
- Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon (1992) (34)
- Multireference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model (2013) (34)
- An ab initio study of the C76 fullerene isomers (1992) (33)
- Regularized Gradient Expansion for Atoms, Molecules, and Solids. (2009) (33)
- A simple method to selectively scale down the self-interaction correction. (2006) (32)
- A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment (2014) (32)
- Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory. (2004) (32)
- Density functional theory study of bulk platinum monoxide (2005) (31)
- Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation. (2011) (31)
- Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2. (2015) (31)
- The dipole polarizability of Li (1988) (31)
- Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model (2012) (30)
- The role of the reference state in long-range random phase approximation correlation. (2009) (30)
- Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment. (2012) (30)
- Coupled cluster channels in the homogeneous electron gas. (2013) (30)
- Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants (1980) (30)
- One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy (2007) (30)
- Photochromic and nonlinear optical properties of fulgides: A density functional theory study (2013) (30)
- Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations (1998) (29)
- Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories. (2013) (29)
- A coupled cluster study of the classical barrier height of the F+H2→FH+H reaction (1991) (29)
- Performance of a kinetic energy density-dependent functional (VSXC) for predicting vibrational frequencies (1999) (29)
- Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)] (2010) (29)
- Exploring Copper Oxide Cores Using the Projected Hartree-Fock Method. (2012) (29)
- Sign problem in full configuration interaction quantum Monte Carlo: Linear and sublinear representation regimes for the exact wave function (2014) (28)
- The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants (1982) (28)
- Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals (2004) (28)
- Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals. (2009) (28)
- Local hybrids as a perturbation to global hybrid functionals. (2009) (28)
- Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities. (2010) (28)
- Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory (2011) (28)
- Particle-number projected Bogoliubov-coupled-cluster theory: Application to the pairing Hamiltonian (2018) (28)
- Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces (2016) (28)
- Symmetry-projected wave functions in quantum Monte Carlo calculations (2014) (28)
- All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6). (2005) (28)
- First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach. (2006) (28)
- THE USE OF DENSITY MATRIX EXPANSIONS FOR CALCULATING MOLECULAR EXCHANGE ENERGIES (1996) (27)
- Analytic stress tensor with the periodic fast multipole method (2000) (27)
- Diatomic chromium (Cr2): application of the coupled cluster method including all single and double excitation (CCSD) (1990) (27)
- A comparison of the coupled cluster and internally‐contracted averaged coupled‐pair‐functional levels of theory for the calculation of the MCH2+ binding energies for M=Sc to Cu (1992) (27)
- Thermofield theory for finite-temperature coupled cluster. (2019) (27)
- Nuclear magnetic resonance shielding tensors calculated with kinetic energy density-dependent exchange-correlation functionals (2004) (27)
- Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems. (2007) (27)
- Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study. (2007) (27)
- Range-separated Brueckner coupled cluster doubles theory. (2013) (27)
- Range separated hybrids of pair coupled cluster doubles and density functionals. (2015) (27)
- Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions. (2002) (27)
- Synergy between pair coupled cluster doubles and pair density functional theory. (2015) (27)
- Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations. (2015) (27)
- Predicting singlet-triplet energy splittings with projected Hartree-Fock methods. (2013) (26)
- Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction. (2007) (26)
- C240: THE MOST CHEMICALLY INERT FULLERENE? (1997) (26)
- Correlating AGP on a quantum computer (2020) (26)
- Nonlinear optical properties of DPO and DMPO: a theoretical and computational study (2013) (26)
- A coupled cluster study of As2 (1990) (26)
- Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study (2005) (26)
- Theoretical nitrogen NMR chemical shifts in octahedral boron nitride cages. (2006) (26)
- Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian. (2016) (26)
- Scalar relativistic all-electron density functional calculations on periodic systems. (2005) (25)
- Analytically Calculated Polarizability of Carbon Nanotubes: Single Wall, Coaxial, and Bundled Systems (2008) (25)
- Locally range‐separated hybrids as linear combinations of range‐separated local hybrids (2009) (25)
- Efficient algorithm for band connectivity resolution (2002) (25)
- Application of the GAPT population analysis to some organic molecules and transition structures (1990) (24)
- Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations (2016) (24)
- Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations. (2013) (24)
- Thermofield theory for finite-temperature quantum chemistry. (2019) (24)
- Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum. (2012) (24)
- Carbon cluster ion drift mobilities. The importance of geometry and vibrational effects (1994) (23)
- An ab initio study of the C78 fullerene isomers (1992) (23)
- Density functionals that are one-and two-are not always many-electron self-interaction-free , as shown for H 2 (2007) (23)
- Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories. (2014) (23)
- A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants (1984) (23)
- Electronic Structure and Properties of Berkelium Iodates. (2017) (23)
- A systematics study of the AB initio diamagnetic spin-orbital contribution to calculated spin-spin coupling constants (1986) (23)
- An alternative expression for the perturbative triples correction to Brueckner coupled-cluster doubles theory (1994) (23)
- Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method (1982) (23)
- Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction. (2016) (23)
- Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases (1999) (23)
- Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B69, 075102 (2004)] (2008) (23)
- Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds (1986) (22)
- Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator (1983) (22)
- Theoretical additivity in multipath 13C, 1H coupling constants (1984) (22)
- Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration. (2013) (22)
- Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges (2007) (22)
- A new correlation functional based on a transcorrelated Hamiltonian (2003) (22)
- On the connections between Brueckner–coupled‐cluster, density‐dependent Hartree–Fock, and density functional theory (1995) (22)
- Characterization of Six Isomers of [84]Fullerene C84by Electrochemistry, Electron Spin Resonance Spectroscopy, and Molecular Energy Levels Calculations (2001) (22)
- Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory (2017) (21)
- Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals (2014) (21)
- Structural Models of Fluorine-Graphite Intercalation Compounds from Density Functional Theory† (2004) (21)
- Range definitions for Gaussian-type charge distributions in fast multipole methods (1999) (21)
- Ring-locking enables selective anhydrosugar synthesis from carbohydrate pyrolysis (2016) (21)
- Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. (2016) (21)
- Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+ (1986) (21)
- Geminal-based configuration interaction (2019) (21)
- Convergence properties of Hartree-Fock SCF molecular calculations (1984) (21)
- Stability of hemi-bonded vs proton-transferred structures of (H2O)2(+), (H2S)2(+), and (H2Se)2(+) studied with projected Hartree-Fock methods. (2014) (20)
- Some new structures of C28 (1999) (20)
- Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory (2008) (20)
- On Pair Functions for Strong Correlations. (2013) (20)
- Methylnitrene; theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine (1989) (20)
- Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions (2015) (20)
- Singlet-paired coupled cluster theory for open shells. (2016) (19)
- Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example (2000) (19)
- Atom pair partitioning of the correlation energy (2000) (19)
- Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of amm (1987) (19)
- A new correlation functional based on analysis of the Colle–Salvetti functional (2002) (19)
- DENSITY FUNCTIONAL STUDY OF THE INFRARED VIBRATIONAL SPECTRA OF C70 (1998) (18)
- Relative Energies of Silaethylene and Methylsilylene (1988) (18)
- Quadratically convergent algorithm for fractional occupation numbers in density functional theory (2003) (18)
- Efficient evaluation of AGP reduced density matrices. (2019) (18)
- Erratum: Structures and electronic properties of platinum nitride by density functional theory [Phys. Rev. B 72, 035101 (2005)] (2005) (18)
- Extrapolating the correlation energy (1999) (18)
- IPPP — A program for the RPA calculation of transmission mechanisms of spin-spin coupling constants (1986) (18)
- Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory. (2010) (18)
- Self-consistent effective local potentials. (2007) (17)
- C60 buckminsterfullerene high yields unraveled. (2008) (17)
- Equilibrium structures and vibrational frequencies for diatomic molecules. An assessment of the CCSDT-1 method, incorporating coupled-cluster single, double, and linearized triple excitations (1988) (17)
- Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems. (2004) (17)
- Variational studies of the importance of triple and quadruple excitations on the barrier height for F+H2→FH+H (1988) (17)
- Exo-fluorinated C60F60 has Ih symmetry (1992) (17)
- The electric dipole moment of ArH+. Disagreement between theory and experiment (1989) (17)
- Converging difficult SCF cases with conjugate gradient density matrix search (2000) (17)
- Electronic Structure of Sc@C60: An ab Initio Theoretical Study (1994) (17)
- Theoretical Study of C90 and C96 Fullerene Isomers (1994) (17)
- Molecule−Surface Orientational Averaging in Surface Enhanced Raman Optical Activity Spectroscopy (2009) (17)
- Assessment of a density functional with full exact exchange and balanced non-locality of correlation (2009) (17)
- Vibrational frequencies and geometries for the open HF trimer (1986) (17)
- Cluster-based mean-field and perturbative description of strongly correlated fermion systems: Application to the one- and two-dimensional Hubbard model (2015) (16)
- Correlating the antisymmetrized geminal power wave function. (2020) (16)
- Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie (1987) (16)
- Role of nonlocal exchange in molecular crystals: The case of two proton‐ordered phases of ice (2011) (16)
- Analytic energy gradient for the projected Hartree-Fock method. (2014) (16)
- Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin−Spin Coupling Constants in C70 (2004) (16)
- An ab initio study of VC: a comparison of different levels of theory including density functional methods (1996) (16)
- Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions (1982) (15)
- Kinetics of the Reaction of Propargyl Radical with Nitric Oxide (2000) (15)
- Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials (2011) (15)
- Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
- Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection. (2018) (15)
- Semilocal exchange hole with an application to range-separated density functionals (2016) (15)
- Pathways for the thermally induced dehydrogenation of C60H2 (2002) (15)
- Energetic Analysis of Pentagon Road Intermediates of C60-Buckminsterfullerene Formation (1997) (14)
- A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium (2006) (14)
- Concerted unimolecular triple dissociation of s-tetrazine: Transition-state structural optimizations using configuration interaction and coupled cluster methods (1990) (14)
- Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals. (2015) (14)
- Analytical infrared intensities for periodic systems with local basis sets (2008) (14)
- Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory. (2005) (14)
- Exchange energy functionals based on the full fourth-order density matrix expansion (2001) (14)
- Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods (2016) (14)
- The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions (1987) (14)
- Functionals of quantities other than the electron density: Approximations to the exchange energy (2002) (13)
- The isotropic molecular polarizabilities of single methyl-branched alkanes in the terahertz range (2014) (13)
- Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory. (2016) (13)
- Exploring non-linear correlators on AGP. (2020) (13)
- Rotational rehybridization and the high temperature phase of UC2. (2012) (13)
- Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian (2017) (13)
- Neutral defects in SrTiO3 studied with screened hybrid density functional theory (2013) (13)
- A coupled‐cluster study of the electron affinity of the oxygen atom (1992) (13)
- Coaxial carbon nanotubes as shielded nanowires. (2006) (12)
- Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method (1980) (12)
- Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock. (2013) (12)
- Hartree-Fock symmetry breaking around conical intersections. (2017) (12)
- Ab initio theoretical study of arsine and trimethylgallium : the formation of GaAs by a stable adduct (1992) (12)
- Geminal replacement models based on AGP. (2020) (12)
- A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems. (2004) (11)
- Tensor-decomposition techniques for ab initio nuclear structure calculations: From chiral nuclear potentials to ground-state energies (2018) (11)
- Construction of linearly independent non-orthogonal AGP states. (2021) (11)
- Perspective on “Inhomogeneous electron gas” (2000) (11)
- The infrared vibrational spectra of the two major C84 isomers (2000) (11)
- Composite boson mapping for lattice boson systems. (2013) (11)
- Magnetic Structure of Density Matrices. (2017) (11)
- Local Exchange Potentials for Electronic Structure Calculations (2007) (11)
- Bounding the extrapolated correlation energy using Padé approximants (2000) (11)
- The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory (1988) (11)
- Purification of the first-order density matrix using steepest descent and Newton-Raphson methods (2002) (11)
- Attenuated coupled cluster: a heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory (2017) (10)
- The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods (1979) (10)
- N-electron Slater determinants from non-unitary canonical transformations of fermion operators (2012) (10)
- Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations (2017) (10)
- Graphene Nanoribbons-Based Ultrasensitive Chemical Detectors (2016) (10)
- Lie algebraic similarity transformed Hamiltonians for lattice model systems (2014) (10)
- Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants (2014) (10)
- Erratum: “Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions” [J. Chem. Phys. 131, 034110 (2009)] (2010) (10)
- Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry. (2006) (10)
- The calculation of electric dipole moments from the polarization propagator. Theory and application (1989) (9)
- Ab initio calculations of through-space nuclear spin—spin coupling constants with the IPPP method (1986) (9)
- Meta-generalized gradient approximation: non-empirical construction and performance of a density functional (2007) (9)
- The Laplace Transform Perturbative Triples Correction Ansatz (2003) (9)
- Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems. (2020) (9)
- How unequivocally do ion chromatography experiments determine carbon cluster geometries (1994) (9)
- Potential energy curves for Mo2: multi-component symmetry-projected Hartree–Fock and beyond (2014) (8)
- Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory (2000) (8)
- Geometry Optimization of Kringle 1 of Plasminogen Using the PM3 Semiempirical Method (2000) (8)
- Transmission mechanisms of chalcogen—carbon coupling constants in selenophene and tellurophene according to the PRMO—SCPT—INDO method (1983) (8)
- Pu Electronic Structure and Photoelectron Spectroscopy (2011) (8)
- Special Issue in Honor of John P. Perdew for His 65th Birthday. (2009) (7)
- Theoretical Studies of Fullerenes (1995) (7)
- Van der Waals coefficients beyond the classical shell model. (2015) (7)
- Erratum: “A novel form for the exchange-correlation energy functional” [J. Chem. Phys. 109, 400 (1998)] (2008) (7)
- On the equivalence of LIST and DIIS methods for convergence acceleration. (2014) (7)
- Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations. (2019) (7)
- Influence of broken-pair excitations on the exact pair wavefunction (2017) (7)
- AGP-based unitary coupled cluster theory for quantum computers (2022) (7)
- The slowly-varying noninteracting electron gas in terms of its kinetic energy density (2000) (6)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (6)
- Effect of carbon network defects on the electronic structure of semiconductor single-wall carbon nanotubes (2004) (6)
- Confronting Racism in Chemistry Journals. (2020) (6)
- Constrained-pairing mean-field theory. V. Triplet pairing formalism. (2011) (6)
- Ab initio theoretical study of the ethynyl radical + carbon monoxide reaction and the HC2CO radical (1991) (6)
- Application of open-shell coupled cluster theory to the ground state of GaAs (1991) (6)
- Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals. (2013) (6)
- 5f Electronic Structure and Fermiology of Pu Materials (2010) (5)
- Functionals of the square kinetic energy density (2002) (5)
- On calculating a polymer's enthalpy of formation with quantum chemical methods. (2007) (5)
- Coupled Cluster and Perturbation Theories Based on a Cluster Mean-Field Reference Applied to Strongly Correlated Spin Systems. (2021) (5)
- The two pillars: density and spin-density functional theories (2016) (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)
- Computing technologies, theories, and algorithms. The making of 40 years and more of theoretical and computational chemistry (2005) (5)
- Ab initio theoretical predictions of the equilibrium geometries of $C_{60}, C_{70}, C_{60}H_{60}$ and $C_{60}F_{60}$ (1991) (5)
- Composite fermion-boson mapping for fermionic lattice models (2014) (4)
- Enhanced enthalpies of formation from density functional theory through molecular reference states. (2008) (4)
- Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3 (2013) (4)
- Chalcogenide Exchange Reaction of [RGa(μ3-Te)]4 with Elemental Sulfur and Selenium: A Density Functional Theory Study (2002) (4)
- Basic Energy Sciences Roundtable: Opportunities for Quantum Computing in Chemical and Materials Sciences (2017) (4)
- Multireference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model (2014) (4)
- A coupled cluster study of the equilibrium bond distance in methane (1992) (3)
- Ab initio theoretical study of methyl diazene and formaldehyde hydrazone employing the coupled cluster method (1990) (3)
- Publisher’s Note: Range-Separated Brueckner Coupled Cluster Doubles Theory [Phys. Rev. Lett. 112, 133002 (2014)] (2014) (3)
- Formation, Isolation, Spectroscopic Properties, and Calculated Properties of Some Isomers of C60H36. (2001) (3)
- Biorthogonal projected energies of a Gutzwiller similarity transformed Hamiltonian (2016) (3)
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- Advancing solid-state band gap predictions (2021) (3)
- The Indirect Through-Space Transmission of C—H Couplings Via an Intermediate Bond (1986) (3)
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- Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree-Fock. (2017) (3)
- Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants (1980) (2)
- Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes (2005) (2)
- Thermal coupled cluster theory for SU(2) systems (2021) (2)
- Erratum: “The role of the reference state in long-range random phase approximation correlation” [J. Chem. Phys. 131, 154106 (2009)] (2013) (2)
- Confronting Racism in Chemistry Journals. (2020) (2)
- Erratum: Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory [Phys. Rev. B 84, 115122 (2011)] (2011) (2)
- Exploring Spin AGP Ansatze for Strongly Correlated Spin Systems (2023) (2)
- A cluster-based mean-field, perturbative and coupled-cluster theory description of strongly correlated systems (2021) (2)
- Update to Our Reader, Reviewer, and Author Communities—April 2020 (2020) (2)
- Dramatic effect of gradient corrections in density functional theory (2001) (2)
- Strong-weak duality via Jordan-Wigner transformation: Using fermionic methods for strongly correlated su(2) spin systems. (2022) (2)
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- Theoretical Study of C90 and C96 Fullerene Isomers. (1994) (1)
- Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters. (2012) (1)
- Introduction to Quantum Mechanics in Chemistry (2001) (1)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (1)
- A power series approximation in symmetry projected coupled cluster theory. (2022) (1)
- Ab initio Theoretical Predictions of C28, C28H4, C28F4, (Ti C28)H4, and M C28 (M: Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn). (2010) (1)
- Confronting Racism in Chemistry Journals. (2020) (1)
- Polymerized Fullerite Structures: Experiment and Theory (2000) (1)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (1)
- Mathematical and Numerical Aspects of Quantum Chemistry Problems (2006) (1)
- σ and π-transmitted Components of 15N-13C and 15Ν-1H spin-spin Coupling Constants as Calculated by the PRMO SCP INDO Method (1985) (1)
- Mathematical and Numerical Aspects of Quantum Chemistry Problems. Oberwolfach reports 3(4) (2006) (1)
- Halocarbenes CHF, CHCI, and CHBr: Geometries, Singlet-Triplet Separations, and Vibrational Frequencies. (1986) (1)
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- Computational chemistry (2003) (1)
- Dedication to Fritz Schaefer (2004) (1)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (1)
- The role of middle-range Hartree-Fock-type exchange in hybrid functionals (2008) (1)
- Assessing combinations of singlet-paired coupled cluster and density functional theory for treating electron correlation in closed and open shells (2020) (1)
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- Symmetry-projected cluster mean-field theory applied to spin systems (2023) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Constrained Active Space Unrestricted Mean-Field Approaches for Controlling Spin-Contamination (2011) (0)
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- Mean-field methods such as Hartree – Fock ( HF ) or Hartree – Fock – Bogoliubov (2014) (0)
- Edge effects in finite elongated carbon nanotubes (2006) (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Band offsets of semiconductor heterostructures : dependence on density functionals (2006) (0)
- Quantum Monte Carlo Benchmarks Functionals for Silica Polymorphs (2007) (0)
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- Mechanism of the Photodissociation of s-Tetrazine: A Unimolecular Triple Dissociation. (1987) (0)
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- New hybrid functionals for ab-initio calculations of properties of solids (2007) (0)
- Hybrid density functional study of Mott transition in MnO (2007) (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Fast evaluation of multideterminant wavefunctions in quantum Monte Carlo (2011) (0)
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- Weak Bonds from a Semilocal Density Functional with the Right Ingredients (2013) (0)
- State Preparation of Antisymmetrized Geminal Power on a Quantum Computer without Number Projection. (2023) (0)
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- Triplet Pairing and Odd-Electron Densities in Constrained-Pairing Mean-Field Theory (2011) (0)
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- Erratum: Chain-length dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates (Nano Letters (2006) 6 2619)) (2007) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Erratum to “Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials” [Chem. Phys. Lett. 575 (2013) 122–125] (2013) (0)
- Methylnitrene: Theoretical Predictions of Its Molecular Structure and Comparison with the Conventional C-N Single Bond in Methylamine. (1989) (0)
- Large Scale Electronic Structure Calculations using Quantum Chemistry Methods (1998) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Renormalized second-oder perturbation theory for the electron correlation energy: concepts and benchmarks (2012) (0)
- Density Functional Theory for Large Molecular Systems and Application to Metcars (1998) (0)
- Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions (2008) (0)
- 'Vhy are buckyonions round? (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Initio Study of TiC : A Comparison of Different Levels of Theory Including Density Functional Methods (2017) (0)
- High Level Ab Initio Study of the Anionic Hydrogen-Bonded ' Complexes FH...CN-, FH...NC-, H_O...CN- and H:O...NC- (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Foreword for special issue of Molecular Physics in honour of Andreas Savin (2016) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Band-offsets of semiconductor heterostructures using hybrid density functionals (2007) (0)
- Supporting Information for \Nonlinear Optical Properties of DPO and DMPO: A Theoretical and Computational Study" (2011) (0)
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- Finite-Temperature Constraint-Pairing Mean Field Theory (2011) (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Computational Nanotechnology Program (1997) (0)
- An initial study of the structural phase transition of SrTiO3 (2010) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- AB initio calculations on met-cars (1998) (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- This paper is published as part of a PCCP Themed Issue on: Explicit-r12 Correlation Methods and Local Correlation Methods (2008) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Annealing mechanisms for fullerenes (1993) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- New models for mixing wavefunctions with density functional theory (2010) (0)
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- New Frontiers in Electron Correlation (Telluride, 6/20/2017-6/24/2017) (2017) (0)
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- Update to Our Reader, Reviewer, and Author Communities - April 2020 (2020) (0)
- On a dual representation of the Goldstone manifold (2020) (0)
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- 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)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Metal oxides and their heterointerfaces modelled with screened hybrid density functional theory (2012) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
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- Update to Our Reader, Reviewer, and Author Communities—April 2020 (2020) (0)
- Robust formulation of Wick's theorem for computing matrix elements between Hartree-Fock-Bogoliubov wavefunctions (2023) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Electronic Structure of Actinide Materials (2008) (0)
- SYMMETRY BREAKING AND RESTORATION (2012) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- The random phase approximation and beyond: an assessment for molecular binding energies and reaction barrier heights (2011) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70). (2004) (0)
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- Confronting Racism in Chemistry Journals. (2020) (0)
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- Erratum: Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional (Philosophical Magazine 87:7 (1017-1084)) (2008) (0)
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- Approximations in local hybrid density functionals (2008) (0)
- Numerical investigations of the sign problem in full configuration interaction quantum Monte Carlo (2015) (0)
- Silicon-interstitials-based Benchmarking of DFT Exchange-correlation Potentials (2006) (0)
- Gaussian-type orbitals in \emph{ab-initio} calculations for periodic systems: Solving the so-called ``linear-dependence'' problem with efficient dual space summation (2010) (0)
- Developments in Theoretical Chemistry. (2014) (0)
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- Editorial Confronting Racism in Chemistry Journals (2020) (0)
- Abstract Submitted for the MAR07 Meeting of The American Physical Society First-Principles electronic transport calculations in finite elon- gated systems: A divide and conquer approach1 ODED HOD, (2012) (0)
- MECHANISMS WHICH PRODUCE SPIN‐SPIN COUPLING IN NMR (1985) (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Fullerene Footprints: Cycloadducts of Carbon Rings (1997) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Mechanisms of inelastic scattering of low-energy protons by C6H6, C60, C6F12, and C60F48 molecules (2006) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals (2020) (0)
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- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
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