Bernard Kirtman
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Bernard Kirtmanchemistry Degrees
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Chemistry Physics
Bernard Kirtman's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
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(Suggest an Edit or Addition)Bernard Kirtman'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
- CRYSTAL14: A program for the ab initio investigation of crystalline solids (2014) (1133)
- Quantum‐mechanical condensed matter simulations with CRYSTAL (2018) (977)
- Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems† (2000) (425)
- Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains (1998) (372)
- A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities (1991) (270)
- Electric field dependence of the exchange-correlation potential in molecular chains (1999) (259)
- Synthesis, in vitro acetylcholine-storage-blocking activities, and biological properties of derivatives and analogues of trans-2-(4-phenylpiperidino)cyclohexanol (vesamicol). (1989) (211)
- Interactions between Ordinary Vibrations and Hindered Internal Rotation. I. Rotational Energies (1962) (202)
- Compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities (1992) (189)
- Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code. (2008) (172)
- Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments. (2013) (164)
- Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory. (2013) (164)
- Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method. (2012) (134)
- A simple method for determining approximate static and dynamic vibrational hyperpolarizabilities (1995) (130)
- ADDITIONAL COMPACT FORMULAS FOR VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES (1998) (119)
- Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules (1997) (118)
- Electric Field Simulation of Substituents in Donor−Acceptor Polyenes: A Comparison with Ab Initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities (2000) (106)
- Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers. (2008) (105)
- Simultaneous calculation of several interacting electronic states by generalized Van Vleck perturbation theory (1981) (103)
- Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains (2002) (97)
- Linear and nonlinear optical properties of [60]fullerene derivatives. (2009) (95)
- Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree–Fock theory (2000) (95)
- Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules (2003) (95)
- Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation. (2005) (94)
- Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3 (1993) (94)
- Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Hartree–Fock static longitudinal hyperpolarizability of polyacetylene (1995) (83)
- Relationship between static vibrational and electronic hyperpolarizabilities of π-conjugated push–pull molecules within the two-state valence-bond charge-transfer model (1998) (82)
- Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities (1997) (81)
- Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene (1995) (80)
- A new localization scheme for the elongation method. (2004) (78)
- Linear and nonlinear polarizabilities of trans‐polysilane from ab initio oligomer calculations (1992) (78)
- Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions (1998) (74)
- Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size (1997) (73)
- The CRYSTAL code, 1976-2020 and beyond, a long story. (2020) (71)
- Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations (1999) (69)
- Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull pi-conjugated systems. (2006) (69)
- Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides. (2012) (68)
- Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n (2001) (67)
- Vibration and two-photon absorption (2002) (64)
- Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates (2000) (64)
- Role of collective modes in vibrational polarizabilities and hyperpolarizabilities of polyacetylene and other quasilinear polymers (1996) (62)
- Variational Form of Van Vleck Degenerate Perturbation Theory with Particular Application to Electronic Structure Problems (1968) (60)
- Small chain approximation for the electronic structure of polyacetylene (1983) (59)
- Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6 (1998) (59)
- Vibrational versus electronic first hyperpolarizabilities of π-conjugated organic molecules: an ab initio Hartree Fock investigation upon the effects of the nature of the linker (1999) (59)
- Evaluation of vibrational hyperpolarizabilities (1990) (57)
- Linear and nonlinear polarizabilities of polydiacetylene and polybutatriene chains: An ab initio coupled Hartree–Fock investigation (1997) (57)
- Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation. (2006) (56)
- Density matrix treatment of localized electronic interactions in molecules and solids (1981) (54)
- Theoretical approach to the design of organic molecular and polymeric nonlinear optical materials (2001) (53)
- Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules. (2004) (53)
- Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups (1997) (52)
- Hartree–Fock static longitudinal (hyper)polarizability of polyyne (1996) (52)
- A different approach for calculating Franck-Condon factors including anharmonicity. (2004) (52)
- Correlation and Localization (1999) (51)
- Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers (2000) (51)
- Variational calculation of vibrational linear and nonlinear optical properties. (2005) (50)
- Local space approximation for configuration interaction and coupled cluster wave functions (1986) (49)
- Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene (1999) (45)
- Effect of vibration on the linear and nonlinear optical properties of HF and (HF)2 (1995) (44)
- Convergence of finite chain approximation for linear and non-linear polarizabilities of polyacetylene (1988) (43)
- Elongation method with cutoff technique for linear SCF scaling (2005) (41)
- Effect of vibrations on the internal rotation barrier in ethane (1976) (40)
- Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ;ω1,ω2) of a Prototype Push-Pull Polyene (2001) (40)
- Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties (2000) (39)
- Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation (2014) (39)
- Interactions between Ordinary Vibrations and Hindered Internal Rotation. II. Theory of Internal Rotation Fine Structure in Some Perpendicular Bands of Ethane‐Type Molecules (1964) (39)
- Comment on "Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method" [J. Chem. Phys. 137, 204113 (2012)]. (2013) (39)
- Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties (2001) (38)
- Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities (2013) (38)
- Electronic structure, bonding, spectra, and linear and nonlinear electric properties of Ti@C28. (2011) (37)
- A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. (2006) (37)
- Crystal orbital calculation of coupled Hartree–Fock dynamic (hyper)polarizabilities for prototype π-conjugated polymers (2001) (37)
- Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3. (2009) (37)
- Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties (2002) (36)
- Comment on “Molecular first hyperpolarizability of push-pull polyenes: Relationship between electronic and vibrational contribution by a two-state model” (1997) (35)
- Nonlinear optical properties of conjugated polymers from ab initio finite oligomer calculations (1992) (35)
- Ab initio longitudinal polarizabilities and hyperpolarizabilities of polydiacetylene and polybutatriene oligomers (1989) (34)
- Calculation of Static Zero-Point Vibrational Averaging Corrections and Other Vibrational Curvature Contributions to Polarizabilities and Hyperpolarizabilities Using Field-Induced Coordinates (2000) (33)
- Efficient vector potential method for calculating electronic and nuclear response of infinite periodic systems to finite electric fields. (2007) (33)
- Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers (2000) (29)
- Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109, 10489 (1998)] (1999) (29)
- Electric field polarization in conventional density functional theory: from quasilinear to two-dimensional and three-dimensional extended systems. (2011) (29)
- Diatomic Forces and Force Constants. I. Errors in the Hellmann—Feynman Method (1966) (29)
- Calculation of static (Hyper)polarizabilities for π-conjugated donor/acceptor molecules and block copolymers by the elongation finite-field method (2004) (28)
- Variational calculation of static and dynamic vibrational nonlinear optical properties. (2007) (28)
- The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme. (2011) (28)
- AB INITIO FINITE OLIGOMER METHOD FOR NONLINEAR OPTICAL PROPERTIES OF CONJUGATED POLYMERS : NONRESONANT FREQUENCY DISPERSION IN POLYACETYLENE (1996) (28)
- Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains (1997) (27)
- Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains (2005) (27)
- Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability (2003) (25)
- Analysis of vector potential approach for calculating linear and nonlinear responses of infinite periodic systems to a finite static external electric field (2008) (25)
- Application of the elongation method to nonlinear optical properties: finite field approach for calculating static electric (hyper)polarizabilities (2003) (25)
- Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme. (2016) (25)
- Distinguishable Electron Method (DEM) for Electronic Structure Calculations. II. Derivation of Accessible Correlation Expressions for Physical Properties and Application to the Polarizability of Two‐Electron Atoms (1971) (25)
- Molecular electronic structure by combination of fragments (1982) (24)
- Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+ (2011) (24)
- Comparison between local space approximation and finite cluster treatments of chemisorption on metals (1988) (23)
- Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts. (2013) (23)
- Local Quantum Chemistry (1990) (23)
- Band structure built from oligomer calculations. (2008) (23)
- Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms. (2010) (22)
- Transition State for 1,2 Hydrogen Halide Elimination from Ethyl Halides (1994) (21)
- A general finite-field scheme for the calculation of frequency-dependent electronic–vibrational hyperpolarizabilities (1998) (21)
- Comment on "physical limits on electronic nonlinear molecular susceptibilities". (2005) (21)
- Calculation of Franck-Condon factors including anharmonicity: simulation of the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum of ethylene. (2005) (21)
- Electronic polarization in quasilinear chains (2004) (21)
- Band structures built by the elongation method. (2009) (21)
- Density matrix treatment of localized electronic interactions. Separated electron pairs (1983) (20)
- Absorption spectra and electronic properties of alkali-metal-doped C60 (1992) (20)
- Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme (2011) (20)
- Alkali metal doping effect on static first hyperpolarizabilities of PMI chains (2011) (19)
- Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration. (2009) (19)
- Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods (2018) (19)
- Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code. (2009) (19)
- Calculations of the bending potentials of MgOH and BeOH (1985) (19)
- Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller–Plesset second-order method† (2009) (19)
- Coupled‐perturbed Hartree–Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains (2002) (19)
- Double harmonic vibrational second hyperpolarizabilities of polyyne chains (1998) (18)
- Calculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis set. (2009) (18)
- Dependence of the CH3SiH3 barrier to internal rotation on vibrational coordinates: Testing of models and effect of vibrations on the observed barrier height (1974) (18)
- Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2. (2015) (18)
- Interchange Theorems in Degenerate Perturbation Theory (1968) (17)
- Static vibrational polarizability of all-trans polyethylene and polysilane (1995) (17)
- Termination effects in electric field polarization of periodic quasi-one-dimensional systems (2010) (17)
- Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets. (2017) (17)
- Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline (2003) (17)
- Simulation of photoelectron spectra with anharmonicity fully included: Application to the X 2A2<--X 1A1 band of furan. (2006) (16)
- Local quantum chemistry. Implementation of the local space approximation at the ab initio Hartree–Fock level (1993) (16)
- Vibrational Contribution to Static and Dynamic (Hyper)Polarizabilities of Zigzag BN Nanotubes Calculated by the Finite Field Nuclear Relaxation Method (2012) (16)
- On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties (2011) (15)
- Local space approximation for treatment of impurities in polymers. Solitons in polyacetylene (1987) (15)
- Study of the Born—Oppenheimer Approximation with Application to H2 (1964) (15)
- Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO. (2016) (15)
- Large vibrational nonlinear optical properties ofC60:A combined Hartree-Fock/density-functional approach (2000) (15)
- The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response (2020) (15)
- Polarizability Change in Liquids Due to Many‐Body Interactions (1962) (14)
- Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains. (2006) (14)
- Frontiers of Quantum Chemistry (2018) (14)
- How much can donor/acceptor-substitution change the responses of long push–pull systems to DC fields? (2008) (14)
- Finite chain approximation for linear and nonlinear polarizabilities of polydiacetylene and polybutatriene (1989) (14)
- Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods. (2010) (13)
- Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree–Fock calculations (1998) (13)
- Solitons in polyacetylene: Magnetic hyperfine constants from ab initio calculations (1991) (13)
- Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals (2016) (12)
- Variation—Perturbation Treatment of Electron Correlation in Molecules (1966) (12)
- Are bonds bent. To what extent do bond orbitals follow nuclear motions (1980) (12)
- The perfect‐pairing valence bond model for the water molecule (1976) (12)
- Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains (1996) (12)
- The distinguishable electron method for electronic structure calculations (1968) (12)
- Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method (2016) (11)
- Accurate local‐space treatment of hydrogen bonding in large systems (1986) (11)
- On the dipolar electric field response of large systems (2011) (11)
- Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing. (2008) (11)
- Distinguishable-Electron Method for Electronic Structure Calculations. III. Contact Spin Densities - The 2 S and 2 P States of Atomic Li (1971) (11)
- Local quantum chemistry: The local space approximation for Møller–Plesset perturbation theory (1995) (10)
- Two Algorithms for Choosing Optimum Parameters in the Variation–Perturbation Calculation of Physical Properties (1971) (10)
- Periodic Density Functional Theory Calculations for Na-doped Quasi-one-dimensional Polyacetylene Chains (2008) (10)
- Comment on “The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models” [J. Chem. Phys. 106, 1827 (1997)] (1998) (10)
- Dependence of Inertial Constants on Ordinary Vibrational Coordinates in Molecules with an Internal‐Rotation Degree of Freedom (1968) (10)
- Polarization of one-dimensional periodic systems in a static electric field: sawtooth potential treatment revisited. (2009) (10)
- Extended-average-energy method for perturbation problems. (1967) (10)
- A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions. (2013) (9)
- Valence shell electron pair interactions in water and hydrogen sulfide. A test of the valence shell electron pair repulsion theory (1978) (9)
- Variation–Perturbation Treatment of Electron Correlation in Molecules. I. Bare Nucleus Model for H2 (1968) (9)
- Electron Distributions Involved in Barriers to Internal Rotation (1964) (9)
- Comment on “Electronic versus vibrational optical nonlinearities of push–pull polymers” by V. Chernyak, S. Tretiak and S. Mukamel (2000) (9)
- Distorted‐atoms‐in molecules model for ordinary covalent molecules. I Description of model; connection with distinguishable electron method; and illustrative application to H2, LiH, and BeH+ (1973) (9)
- Interchange Theorems, Accessible Correlation Expressions, and Physical Properties (1970) (9)
- Valence bond perturbation theory for electron correlation (1978) (8)
- First principles study on the electronic structure and effect of vanadium doping of BN nanowires (2010) (8)
- The CH bond energy of formaldehyde (1988) (8)
- The Response of Extended Systems to Electrostatic Fields (2009) (8)
- Biradical rotamer states tune electron J coupling and MAS dynamic nuclear polarization enhancement. (2019) (8)
- Ab Initio nonlinear optical properties of polyacetylene from finite oligomer calculations (1995) (8)
- Calculation of Nonlinear Optical Properties of Conjugated Polymers (1996) (8)
- Distinguishable electron method (DEM) for electronic structure calculations. V. Static polarizability of H2 in the screened valence bond (Wang) approximation (1973) (8)
- Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers (2003) (8)
- The elimination of hydrogen fluoride from vibrationally excited 1,1,2-trifluorethane (1967) (7)
- Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method. (2012) (7)
- Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction (2001) (7)
- Orbital energy and entropy correlations for disproportionation versus combination in the reactions of CFyH(3−y) radicals (y = 0,1,2,3) with C2H5 radicals. The heat of formation of CHF (1984) (7)
- Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. I: General Theory and Application to Molecules. (2019) (7)
- Valence bond calculation of nuclear spin--spin coupling constants. I. The distinguishable electron method (1976) (7)
- Distinguishable Electron Method (DEM) for Electronic Structure Calculations. IV. Polarizability of Three‐ and Four‐Electron Atoms (1972) (7)
- Surfaces, Shapes, and Bulk Properties of Crystals (2018) (6)
- VARIATION-PERTURBATION TREATMENT OF SCATTERING PROBLEMS. I. POTENTIAL SCATTERING BY A CENTRAL FIELD. (1971) (6)
- Calculations on nonlinear optical properties for large systems: The elongation method (2014) (6)
- Oscillations in the energy of adsorption on metals for finite cluster models of varying size (1995) (6)
- Vibrational Symmetry and Selection Rules for an Ethane‐Type Molecule (1964) (6)
- Derivative self‐consistent field theory within the local space approximation. I. Polymatrix formulation (1989) (6)
- Distinguishable electron method for electronic structure calculations. VI. Application to frequency-dependent (dynamic) properties (1973) (6)
- Ab initio versus molecular mechanics calculations for conformational energies of 2-propanol and cyclohexanol (1988) (5)
- First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes. (2021) (5)
- Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction (2001) (5)
- Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: a model study. (2014) (5)
- Diatomic Forces and Force Constants. II. Variation—Perturbation Method (1966) (5)
- Calculation of the dynamic polarizability of H2 by the distinguishable electron method (1973) (5)
- DETERMINATION OF VIBRATIONAL CONTRIBUTIONS TO LINEAR AND NONLINEAR OPTICAL PROPERTIES (2006) (5)
- Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials. (2014) (5)
- Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice. (2014) (5)
- Valence bond calculation of nuclear spin-spin coupling constants. 2. Coupled valence bond perturbation theory (1979) (5)
- Comment on model potential vs ab initio anharmonic (cubic) force constants for ethane (1977) (4)
- The Valence Bond Orbital Model as an Interpretive Framework for Understanding Electronic Structure (1980) (4)
- Local quantum chemistry. Incorporation of pseudospectral methodology into the local space approximation (1996) (4)
- Tests of the orbital stasis and orbital following models (1983) (4)
- CRYSTAL23: A Program for Computational Solid State Physics and Chemistry. (2022) (4)
- Extended average energy perturbation calculation of the 2s2 and 2p2 1S resonance state energies of two-electron atoms (1973) (4)
- Erratum: Analysis of vector potential approach for calculating linear and nonlinear responses of infinite periodic systems to a finite static external electric field [Phys. Rev. B77, 045102 (2008)] (2008) (4)
- Calculation of sum rule properties for H2O (1977) (4)
- Calculation of the magnetic susceptibility of H2 by the distinguishable electron method (1977) (3)
- Critical assessment of density functional theory for computing vibrational (hyper)polarizabilities (2012) (3)
- Communication: convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations. (2011) (3)
- Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields (2018) (3)
- Accurate “doubly-occupied orbital sea” approximation for the many-electron valence bond wavefunction (1974) (3)
- Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation. (2021) (3)
- Distorted atoms in molecules (DAM) model for ordinary covalent molecules. II. Force constants for H2, LiH, and BeH+ as well as medium range repulsion of H + H(3Σu) and He + He (1974) (3)
- Alternative electrostatic potential formalism for the polarizabilities of long finite chains of conjugated polymers (1995) (2)
- Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method. (2021) (2)
- Vibration-Rotation Spectroscopy (1961) (2)
- Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect (2018) (2)
- Surface effects on converse piezoelectricity of crystals. (2017) (2)
- Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials (2011) (2)
- Single‐Reference Coupled‐Cluster Calculations of the Triplet Ground‐State O2 Dissociation Potential (1991) (2)
- Exchange perturbation theory for electron scattering. Elastic scattering from hydrogen atoms (1980) (2)
- Minimized Upper Bound in Variation—Perturbation Energy Calculations (1967) (1)
- The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code (2015) (1)
- The Elongation Method (2015) (1)
- Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems (2012) (1)
- LOCAL SPACE APPROXIMATION METHODS FOR CORRELATED ELECTRONIC STRUCTURE CALCULATIONS IN LARGE DELOCALIZED SYSTEMS THAT ARE LOCALLY PERTURBED (1999) (1)
- Variation-Perturbation Treatment of Scattering Problems. II. Inelastic and Rearrangement Processes (1973) (1)
- Treatment of Vibronic Interactions Using Variational Methods for Nuclear Motion (2008) (1)
- Theoretical Treatment for Properties of Surfaces and Their Interplay with Bulk Properties of Crystals (2018) (1)
- Calculation of the vibrational contribution to electronic properties (2012) (1)
- Cluster-model calculation of Raman intensity for vibration of CO adsorbed on copper (1986) (1)
- Band structure of polymer extracted from oligomer calculations (2008) (1)
- Calculation of Franck – Condon factors including anharmonicity : Simulation of the C 2 H 4 + X̃ 2 B 3 u ] C 2 H 4 X̃ 1 Ag band in the photoelectron spectrum of ethylene (2005) (1)
- Dispersion energies of normal helium atoms from dynamic dipole and quadrupole polarizabilities calculated by the distinguishable electron method (1973) (1)
- Applications of the Elongation Method to NLO Properties (2015) (1)
- Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case. (2017) (1)
- Erratum: “Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice” [J. Chem. Phys. 140, 224702 (2014)] (2014) (0)
- Quantum-Mechanical Treatment of Responses to Electric Fields—Molecular Systems (2015) (0)
- On the dependence of bulk properties on surfaces (2012) (0)
- Survey of Nonlinear Optical Materials (2015) (0)
- Quantum-Mechanical Treatment of Responses to Electric Fields—Extended Systems (2015) (0)
- Abstracts of Congress and Plenary Lectures (2011) (0)
- Infinite, Periodic Systems in External Fields (2006) (0)
- ARE BONDS BENT? TO WHAT EXTENT DO BOND ORBITALS FOLLOW NUCLEAR MOTIONS? (1980) (0)
- Elongation Coupled-Perturbed Hartree-Fock Method (2006) (0)
- The shape effect and its consequences for polar surfaces and for heterogeneous catalysis. (2023) (0)
- Effect of Substitution at the Ends of Long Chains on their Responses to Electrostatic Fields (2009) (0)
- Nonlinear optical properties and large amplitude anharmonic vibrational motions (2012) (0)
- INTERACTION BETWEEN ORDINARY VIBRATIONS AND HINDERED INTERNAL ROTATION CORIOLIS COUPLING IN ETHANE-TYPE $MOLECULES^{*}$ (1963) (0)
- Ab-initio nonlinear optical properties of finite polyacetylene oligomers (1994) (0)
- Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach (2014) (0)
- Self-Consistent Calculation of Atomic Chemisorption on Metals (1987) (0)
- Vector Potential Approach for Response of Infinite Periodic Systems to Electric Fields (2008) (0)
- First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals (2023) (0)
- THE INTERNAL ROTATION BARRIER AND ITS DERIVATIVES WITH RESPECT TO VIBRATIONAL COORDINATES IN METHYL SILANE: THEORETICAL AND EXPERIMENTAL RESULTS (1971) (0)
- Dow Vibration and two-photon absorption (2002) (0)
- Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids. (2023) (0)
- Structural Responses of Infinite Periodic Systems to Electrostatic Fields (2009) (0)
- THE AVERAGE ENERGY APPROXIMATION FOR ELECTRONIC PERTURBATION $PROBLEMS^{*}$ (1963) (0)
- Anharmonic vibrational analysis of water at CCSD(T) level: Comparison of traditional and explicitly correlated methods (2012) (0)
- Factors determining bond angles from a classical valence bond perspective. Covalent structure of H2O (1985) (0)
- Nonlinear Opt ical Propert ies of Conjugated Molecules (1994) (0)
- Implementation of a vector potential method in an ab initio Hartree-Fock code (2012) (0)
- Alternative formalism for the calculation of the polarizabilities of long finite chains of conjugated polymers (1994) (0)
- Factors Governing Nuclear Geometry and Bond-Orbital Directions in Second Row AH 2 Molecules (2018) (0)
- EFFECT OF VIBRATION ON BARRIERS TO INTERNAL ROTATION IN THE HARTREE-FOCK APPROXIMATION: ETHANE (1974) (0)
- On Converse Piezoelectricity (2013) (0)
- Properties of Molecules by Direct Calculation (2007) (0)
- Erratum: Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains: An ab initio investigation of polyacetylene chains (to vol 109, art.10489, 1998) (1999) (0)
- On the response of large systems to electrostatic fields (2012) (0)
- First-order ZPVA correction to first hyperpolarizabilities of mono-substituted benzene molecules (2006) (0)
- Chapter 1 – Calculation of Hartree-Fock Energy Derivatives in Polymers (2006) (0)
- VIBRATION -ROTATION SPECTROSCOPYl (1960) (0)
- CHAPTER 3 DETERMINATION OF VIBRATIONAL CONTRIBUTIONS TO LINEAR AND NONLINEAR OPTICAL PROPERTIES (2006) (0)
- Extended Systems in Electrostatic Fields (2010) (0)
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What Schools Are Affiliated With Bernard Kirtman?
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