B. Kirtman

发表

CRYSTAL14: A program for the ab initio investigation of crystalline solids

R. Orlando, R. Dovesi, B. Civalleri, 2014 .

Application of the elongation method to nonlinear optical properties: finite field approach for calculating static electric (hyper)polarizabilities

D. M. Bishop, B. Kirtman, A. Imamura, 2003 .

Band structures built by the elongation method.

B. Kirtman, Y. Aoki, F. Gu, 2009, The Journal of chemical physics.

Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.

B. Civalleri, L. Maschio, M. Rérat, 2017 .

Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.

Andr'e Nauts, B. Kirtman, D. Lauvergnat, 2016, The Journal of chemical physics.

Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials.

B. Kirtman, H. Reis, J. Luis, 2014, Journal of chemical theory and computation.

A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions.

M. Garcia‐Borràs, B. Kirtman, M. Solà, 2013, Journal of chemical theory and computation.

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3.

B. Kirtman, M. Papadopoulos, H. Reis, 2009, The Journal of chemical physics.

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

Roberto Dovesi, Michel Rérat, Bernard Kirtman, 2008, The Journal of chemical physics.

Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.

R. Orlando, R. Dovesi, C. Zicovich-Wilson, 2013, The journal of physical chemistry. A.

Valence bond calculation of nuclear spin--spin coupling constants. I. The distinguishable electron method

B. Kirtman, D. Hasman, K. Kirtley, 1976 .

Diatomic Forces and Force Constants. II. Variation—Perturbation Method

B. Kirtman, M. Benston, 1966 .

The Elongation Method

B. Kirtman, Y. Aoki, F. Gu, 2015 .

Calculations on nonlinear optical properties for large systems: The elongation method

B. Kirtman, Y. Aoki, F. Gu, 2014 .

Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation.

J. Flament, A. Erba, B. Kirtman, 2021, Journal of chemical theory and computation.

A different approach for calculating Franck-Condon factors including anharmonicity.

D. M. Bishop, B. Kirtman, J. Luis, 2004, The Journal of chemical physics.

Variational Form of Van Vleck Degenerate Perturbation Theory with Particular Application to Electronic Structure Problems

B. Kirtman, 1968 .

Local quantum chemistry: The local space approximation for Møller–Plesset perturbation theory

B. Kirtman, 1995 .

Accurate local‐space treatment of hydrogen bonding in large systems

B. Kirtman, C. P. Demelo, 1986 .

Comment on “The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models” [J. Chem. Phys. 106, 1827 (1997)]

D. M. Bishop, C. Breneman, B. Kirtman, 1998 .

Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3

D. M. Bishop, B. Kirtman, J. Rice, 1993 .

Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation.

Benoît Champagne, Bernard Kirtman, Alejandro Toro-Labbé, 2005, The Journal of chemical physics.

Electric field polarization in conventional density functional theory: from quasilinear to two-dimensional and three-dimensional extended systems.

R. Dovesi, B. Kirtman, V. Lacivita, 2011, The Journal of chemical physics.

Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller–Plesset second-order method†

B. Champagne, B. Kirtman, 2009 .

Absorption spectra and electronic properties of alkali-metal-doped C60

G. Stucky, F. Wudl, V. I. Srdanov, 1992 .

Alkali metal doping effect on static first hyperpolarizabilities of PMI chains

B. Kirtman, F. Gu, T. Inerbaev, 2011 .

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme.

R. Dovesi, B. Civalleri, L. Maschio, 2016, Journal of chemical theory and computation.

Electronic structure, bonding, spectra, and linear and nonlinear electric properties of Ti@C28.

B. Kirtman, M. Papadopoulos, R. Zaleśny, 2011, The journal of physical chemistry. A.

Comment on “Molecular first hyperpolarizability of push-pull polyenes: Relationship between electronic and vibrational contribution by a two-state model”

D. M. Bishop, Bernard Kirtman, David M. Bishop, 1997 .

On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties

B. Kirtman, J. Luis, 2011 .

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

B. Champagne, B. Kirtman, M. Duran, 2000 .

Comment on “Electronic versus vibrational optical nonlinearities of push–pull polymers” by V. Chernyak, S. Tretiak and S. Mukamel

D. M. Bishop, B. Champagne, B. Kirtman, 2000 .

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

B. Champagne, B. Kirtman, 1999 .

Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities

D. M. Bishop, B. Champagne, B. Kirtman, 1997 .

Linear and nonlinear polarizabilities of polydiacetylene and polybutatriene chains: An ab initio coupled Hartree–Fock investigation

B. Champagne, B. Kirtman, E. Perpète, 1997 .

Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability

B. Champagne, B. Kirtman, O. Quinet, 2003 .

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

B. Kirtman, M. Solà, M. Duran, 2002 .

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

B. Champagne, B. Kirtman, M. Duran, 2000 .

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.

R. Orlando, R. Dovesi, M. Rérat, 2009, The Journal of chemical physics.

Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.

C. Zicovich-Wilson, B. Kirtman, A. Ramírez-Solís, 2009, The Journal of chemical physics.

Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains.

C. Zicovich-Wilson, B. Kirtman, A. Ramírez-Solís, 2006, The Journal of chemical physics.

First principles study on the electronic structure and effect of vanadium doping of BN nanowires

B. Kirtman, X. -. Wang, G. Ji, 2010 .

Simulation of photoelectron spectra with anharmonicity fully included: Application to the X 2A2<--X 1A1 band of furan.

B. Kirtman, J. Luis, S. Bonness, 2006, The Journal of chemical physics.

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

R. Dovesi, L. Maschio, M. Rérat, 2018, The Journal of Physical Chemistry C.

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling.

O. Christiansen, B. Kirtman, J. Luis, 2006, The Journal of chemical physics.

Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals

R. Dovesi, L. Maschio, M. Rérat, 2016 .

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Bernard Kirtman, Miquel Duran, Josep M. Luis, 2001 .

Quantum-Mechanical Treatment of Responses to Electric Fields—Molecular Systems

B. Kirtman, Y. Aoki, F. Gu, 2015 .

Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method.

R. Orlando, R. Dovesi, M. Ferrabone, 2012, The Journal of chemical physics.

Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline

B. Champagne, B. Kirtman, O. Quinet, 2003 .

A general finite-field scheme for the calculation of frequency-dependent electronic–vibrational hyperpolarizabilities

D. M. Bishop, B. Kirtman, 1998 .

Evaluation of vibrational hyperpolarizabilities

D. M. Bishop, B. Kirtman, 1990 .

Correlation and Localization

D. L. Cooper, N. H. March, P. Mezey, 1999 .

Applications of the Elongation Method to NLO Properties

B. Kirtman, Y. Aoki, F. Gu, 2015 .

Biradical rotamer states tune electron J coupling and MAS dynamic nuclear polarization enhancement.

Songi Han, B. Kirtman, I. Kaminker, 2019, Solid state nuclear magnetic resonance.

Density matrix treatment of localized electronic interactions in molecules and solids

B. Kirtman, C. D. Melo, 1981 .

Communication: convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations.

J. Noga, B. Kirtman, K. Kahn, 2011, The Journal of chemical physics.

Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers

D. M. Bishop, B. Champagne, B. Kirtman, 2003 .

Static vibrational polarizability of all-trans polyethylene and polysilane

B. Champagne, B. Kirtman, E. Perpète, 1995 .

Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains

B. Champagne, B. Kirtman, M. Spassova, 2005 .

Solitons in polyacetylene: Magnetic hyperfine constants from ab initio calculations

D. Chipman, B. Kirtman, Muhammad Hasan, 1991 .

Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups

B. Champagne, B. Kirtman, D. Jacquemin, 1997 .

Density matrix treatment of localized electronic interactions. Separated electron pairs

B. Kirtman, 1983 .

Factors determining bond angles from a classical valence bond perspective. Covalent structure of H2O

B. Kirtman, R. Maclagan, 1985 .

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+

B. Kirtman, W. R. Scott, S. Y. Chang, 1973 .

Variation–Perturbation Treatment of Electron Correlation in Molecules. I. Bare Nucleus Model for H2

B. Kirtman, Daniel R. Decious, 1968 .

Variation—Perturbation Treatment of Electron Correlation in Molecules

B. Kirtman, Daniel R. Decious, 1966 .

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

B. Kirtman, W. R. Scott, S. Y. Chang, 1974 .

Variation-Perturbation Treatment of Scattering Problems. II. Inelastic and Rearrangement Processes

B. Kirtman, S. Knudson, 1973 .

VARIATION-PERTURBATION TREATMENT OF SCATTERING PROBLEMS. I. POTENTIAL SCATTERING BY A CENTRAL FIELD.

B. Kirtman, S. Knudson, 1971 .

Crystal orbital calculation of coupled Hartree–Fock dynamic (hyper)polarizabilities for prototype π-conjugated polymers

D. M. Bishop, B. Kirtman, F. Gu, 2001 .

Synthesis, in vitro acetylcholine-storage-blocking activities, and biological properties of derivatives and analogues of trans-2-(4-phenylpiperidino)cyclohexanol (vesamicol).

G. Rogers, B. Bahr, D. Anderson, 1989, Journal of medicinal chemistry.

Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case.

B. Kirtman, M. Springborg, M. Molayem, 2017, The Journal of chemical physics.

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Jacques K. Desmarais, J. Flament, B. Civalleri, 2022, Journal of chemical theory and computation.

Small chain approximation for the electronic structure of polyacetylene

B. Kirtman, W. E. Palke, W. Nilsson, 1983 .

Calculation of static (Hyper)polarizabilities for π-conjugated donor/acceptor molecules and block copolymers by the elongation finite-field method

B. Kirtman, A. Imamura, Y. Aoki, 2004 .

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

Benoît Champagne, Bernard Kirtman, Olivier Quinet, 2001, J. Comput. Chem..

Interchange Theorems in Degenerate Perturbation Theory

B. Kirtman, 1968 .

The elimination of hydrogen fluoride from vibrationally excited 1,1,2-trifluorethane

B. Kirtman, J. T. Bryant, G. O. Pritchard, 1967 .

Effect of vibration on the linear and nonlinear optical properties of HF and (HF)2

D. M. Bishop, B. Kirtman, J. Pipin, 1995 .

Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size

B. Champagne, B. Kirtman, D. Jacquemin, 1997 .

Hartree–Fock static longitudinal (hyper)polarizability of polyyne

B. Kirtman, K. Robins, Teressa Tangredi Toto, 1996 .

Convergence of finite chain approximation for linear and non-linear polarizabilities of polyacetylene

B. Kirtman, 1988 .

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

D. M. Bishop, B. Kirtman, F. Gu, 2001 .

Role of collective modes in vibrational polarizabilities and hyperpolarizabilities of polyacetylene and other quasilinear polymers

B. Champagne, B. Kirtman, J. André, 1996 .

Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene

B. Champagne, B. Kirtman, C. E. Dykstra, 1999 .

Theoretical approach to the design of organic molecular and polymeric nonlinear optical materials

Benoît Champagne, Bernard Kirtman, B. Champagne, 2001 .

Dependence of the CH3SiH3 barrier to internal rotation on vibrational coordinates: Testing of models and effect of vibrations on the observed barrier height

B. Kirtman, C. S. Ewig, W. E. Palke, 1974 .

Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers.

Hideo Sekino, Bernard Kirtman, Benoit Champagne, 2008, The Journal of chemical physics.

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.

R. Orlando, R. Dovesi, L. Maschio, 2013, The Journal of chemical physics.

Interactions between Ordinary Vibrations and Hindered Internal Rotation. II. Theory of Internal Rotation Fine Structure in Some Perpendicular Bands of Ethane‐Type Molecules

Bernard Kirtman, B. Kirtman, 1964 .

Interactions between Ordinary Vibrations and Hindered Internal Rotation. I. Rotational Energies

Bernard Kirtman, B. Kirtman, 1962 .

Variational calculation of static and dynamic vibrational nonlinear optical properties.

O. Christiansen, B. Kirtman, J. Luis, 2007, The Journal of chemical physics.

Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull pi-conjugated systems.

Benoît Champagne, Bernard Kirtman, B. Champagne, 2006, The Journal of chemical physics.

The CRYSTAL code, 1976-2020 and beyond, a long story.

K. Doll, R. Dovesi, N. Harrison, 2020, The Journal of chemical physics.

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory.

R. Orlando, R. Dovesi, L. Maschio, 2013, The Journal of chemical physics.

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.

R. Orlando, L. Maschio, M. Rérat, 2012, The Journal of chemical physics.

Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation

R. Dovesi, A. Erba, L. Maschio, 2014 .

Variational calculation of vibrational linear and nonlinear optical properties.

B. Kirtman, J. Luis, M. Torrent‐Sucarrat, 2005, The Journal of chemical physics.

Quantum‐mechanical condensed matter simulations with CRYSTAL

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2018 .

First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes.

M. Rérat, B. Kirtman, 2021, Journal of chemical theory and computation.

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum of ethylene.

D. M. Bishop, B. Kirtman, M. Solà, 2005, The Journal of chemical physics.

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

B. Kirtman, G. O. Pritchard, W. Nilsson, 1984 .

Periodic Density Functional Theory Calculations for Na-doped Quasi-one-dimensional Polyacetylene Chains

C. Zicovich-Wilson, B. Kirtman, R. Bernal-Jaquez, 2008 .

Calculation of sum rule properties for H2O

D. Chipman, B. Kirtman, W. E. Palke, 1977 .

Comparison between local space approximation and finite cluster treatments of chemisorption on metals

B. Kirtman, C. P. Demelo, M. Matos, 1988 .

Self-Consistent Calculation of Atomic Chemisorption on Metals

B. Kirtman, M. C. D. Santos, C. D. Melo, 1987 .

Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers

Bernard Kirtman, Ernst Joachim Weniger, E. J. Weniger, 2000, math/0004115.

Extended average energy perturbation calculation of the 2s2 and 2p2 1S resonance state energies of two-electron atoms

B. Kirtman, I. Eliezer, A. Moualem, 1973 .

Ab initio longitudinal polarizabilities and hyperpolarizabilities of polydiacetylene and polybutatriene oligomers

B. Kirtman, Muhammad Hasan, 1989 .

Properties of Molecules by Direct Calculation

J. D. Augspurger, B. Kirtman, C. E. Dykstra, 2007 .

Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains

B. Champagne, B. Kirtman, D. Jacquemin, 1996 .

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. I: General Theory and Application to Molecules.

L. Maschio, B. Kirtman, 2019, Journal of chemical theory and computation.

Analysis of vector potential approach for calculating linear and nonlinear responses of infinite periodic systems to a finite static external electric field

B. Kirtman, M. Springborg, 2008 .

Cluster-model calculation of Raman intensity for vibration of CO adsorbed on copper

H. Metiu, B. Kirtman, Ji‐an Wu, 1986 .

Linear and nonlinear polarizabilities of trans‐polysilane from ab initio oligomer calculations

B. Kirtman, Muhammad Hasan, 1992 .

AB INITIO FINITE OLIGOMER METHOD FOR NONLINEAR OPTICAL PROPERTIES OF CONJUGATED POLYMERS : NONRESONANT FREQUENCY DISPERSION IN POLYACETYLENE

Bernard Kirtman, B. Kirtman, Joseph L. Toto, 1996 .

Double harmonic vibrational second hyperpolarizabilities of polyyne chains

B. Champagne, B. Kirtman, E. Perpète, 1998 .

Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

B. Champagne, B. Kirtman, E. Perpète, 1997 .

Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene

Bernard Kirtman, B. Kirtman, Teressa Tangredi Toto, 1995 .

Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Hartree–Fock static longitudinal hyperpolarizability of polyacetylene

Bernard Kirtman, B. Kirtman, K. Robins, 1995 .

Nonlinear optical properties of conjugated polymers from ab initio finite oligomer calculations

B. Kirtman, 1992 .

Finite chain approximation for linear and nonlinear polarizabilities of polydiacetylene and polybutatriene

B. Kirtman, 1989 .

Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains

B. Champagne, B. Kirtman, M. Spassova, 2002 .

Effect of vibrations on the internal rotation barrier in ethane

B. Kirtman, C. S. Ewig, W. E. Palke, 1976 .

Linear and nonlinear optical properties of [60]fullerene derivatives.

M G Papadopoulos, B. Kirtman, M. Papadopoulos, 2009, The journal of physical chemistry. A.

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems†

Denis Jacquemin, Benoît Champagne, Bernard Kirtman, 2000 .

Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains

Benoît Champagne, Bernard Kirtman, Evert Jan Baerends, 1998 .

Study of the Born—Oppenheimer Approximation with Application to H2

B. Kirtman, G. Fisk, 1964 .

Electric field dependence of the exchange-correlation potential in molecular chains

Benoît Champagne, Bernard Kirtman, Evert Jan Baerends, 1999 .

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)]

J. G. Snijders, E. Baerends, B. Champagne, 1999 .

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

Manthos G. Papadopoulos, Aggelos Avramopoulos, Bernard Kirtman, 2013, J. Comput. Chem..

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.

R. Dovesi, L. Maschio, M. Rérat, 2015, Journal of Chemical Physics.

The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme.

K. Ruud, R. Orlando, R. Dovesi, 2011, The journal of physical chemistry. A.

Local space approximation for treatment of impurities in polymers. Solitons in polyacetylene

B. Kirtman, C. P. Demelo, 1987 .

Derivative self‐consistent field theory within the local space approximation. I. Polymatrix formulation

B. Kirtman, C. E. Dykstra, 1989 .

Vibration and two-photon absorption

D. M. Bishop, Bernard Kirtman, David M. Bishop, 2002 .

Two Algorithms for Choosing Optimum Parameters in the Variation–Perturbation Calculation of Physical Properties

B. Kirtman, 1971 .

Interchange Theorems, Accessible Correlation Expressions, and Physical Properties

B. Kirtman, J. D. Heer, 1970 .

Extended-average-energy method for perturbation problems.

B. Kirtman, M. Benston, 1967 .

Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods.

J. Noga, S. Ten-no, B. Kirtman, 2010, The Journal of chemical physics.

Single‐Reference Coupled‐Cluster Calculations of the Triplet Ground‐State O2 Dissociation Potential

S. J. Cole, B. Kirtman, Muhammad Hasan, 1991 .

Local quantum chemistry. Incorporation of pseudospectral methodology into the local space approximation

B. Kirtman, H. Sekino, 1996 .

Local quantum chemistry. Implementation of the local space approximation at the ab initio Hartree–Fock level

B. Kirtman, K. Robins, 1993 .

Local space approximation for configuration interaction and coupled cluster wave functions

B. Kirtman, C. E. Dykstra, 1986 .

Molecular electronic structure by combination of fragments

B. Kirtman, 1982 .

LOCAL SPACE APPROXIMATION METHODS FOR CORRELATED ELECTRONIC STRUCTURE CALCULATIONS IN LARGE DELOCALIZED SYSTEMS THAT ARE LOCALLY PERTURBED

B. Kirtman, 1999 .

Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids.

J. Flament, A. Erba, B. Kirtman, 2023, Journal of chemical theory and computation.

Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method.

J. Flament, A. Erba, B. Kirtman, 2021, Journal of chemical theory and computation.

Critical assessment of density functional theory for computing vibrational (hyper)polarizabilities

Mikolaj M. Mikolajczyk, Ireneusz W. Bulik, B. Kirtman, 2012 .

Efficient vector potential method for calculating electronic and nuclear response of infinite periodic systems to finite electric fields.

B. Kirtman, M. Springborg, 2007, The Journal of chemical physics.

Electronic polarization in quasilinear chains

B. Kirtman, M. Springborg, Yi Dong, 2004, cond-mat/0410191.

Local Quantum Chemistry

B. Kirtman, C. E. Dykstra, 1990 .

Transition State for 1,2 Hydrogen Halide Elimination from Ethyl Halides

B. Kirtman, J. L. Toto, G. O. Pritchard, 1994 .

Oscillations in the energy of adsorption on metals for finite cluster models of varying size

B. Kirtman, M. Matos, 1995 .

Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice.

S. Casassa, B. Kirtman, A. Mahmoud, 2014, The Journal of chemical physics.

Relationship between static vibrational and electronic hyperpolarizabilities of π-conjugated push–pull molecules within the two-state valence-bond charge-transfer model

Benoît Champagne, D. M. Bishop, Bernard Kirtman, 1998 .

Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides.

Miquel Solà, Bernard Kirtman, Marc Garcia-Borràs, 2012, Journal of chemical theory and computation.

ADDITIONAL COMPACT FORMULAS FOR VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES

D. M. Bishop, Bernard Kirtman, David M. Bishop, 1998 .

Compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

D. M. Bishop, Bernard Kirtman, David M. Bishop, 1992 .

A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities

D. M. Bishop, Bernard Kirtman, David M. Bishop, 1991 .

Frontiers of Quantum Chemistry

Y. Ozaki, H. Nakatsuji, M. Wójcik, 2018 .

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing.

B. Kirtman, J. Luis, 2008, The Journal of chemical physics.

Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

L. Maschio, M. Rérat, B. Kirtman, 2018 .

Simultaneous calculation of several interacting electronic states by generalized Van Vleck perturbation theory

Bernard Kirtman, B. Kirtman, 1981 .

On the dipolar electric field response of large systems

B. Kirtman, M. Springborg, 2011 .

Termination effects in electric field polarization of periodic quasi-one-dimensional systems

B. Kirtman, M. Springborg, Violina Tevekeliyska, 2010 .

Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree–Fock theory

Feng Long Gu, D. M. Bishop, Bernard Kirtman, 2000 .

Surface effects on converse piezoelectricity of crystals.

B. Kirtman, M. Springborg, M. Molayem, 2017, Physical chemistry chemical physics : PCCP.

Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: a model study.

B. Kirtman, M. Springborg, Jorge A. Vargas, 2014, The Journal of chemical physics.

Quantum-Mechanical Treatment of Responses to Electric Fields—Extended Systems

B. Kirtman, Y. Aoki, F. Gu, 2015 .

On Converse Piezoelectricity

B. Kirtman, M. Springborg, Jorge A. Vargas, 2013 .

Comment on "physical limits on electronic nonlinear molecular susceptibilities".

Benoît Champagne, Bernard Kirtman, B. Champagne, 2005, Physical review letters.

Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect

B. Civalleri, L. Maschio, M. Rérat, 2018, Theoretical Chemistry Accounts.

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)].

R. Orlando, R. Dovesi, L. Maschio, 2013, Journal of Chemical Physics.

Vibrational Contribution to Static and Dynamic (Hyper)Polarizabilities of Zigzag BN Nanotubes Calculated by the Finite Field Nuclear Relaxation Method

R. Orlando, R. Dovesi, M. Ferrabone, 2012 .

Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme

R. Orlando, R. Dovesi, M. Ferrabone, 2011 .

Calculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis set.

R. Orlando, R. Dovesi, M. Rérat, 2009, The Journal of chemical physics.

A simple method for determining approximate static and dynamic vibrational hyperpolarizabilities

D. M. Bishop, Bernard Kirtman, David M. Bishop, 1995 .

Surfaces, Shapes, and Bulk Properties of Crystals

Meijuan Zhou, B. Kirtman, M. Springborg, 2018 .

The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response

R. Dovesi, B. Kirtman, A. Ferrari, 2020, Carbon.

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules.

B. Kirtman, M. Solà, M. Duran, 2004, The Journal of chemical physics.

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions

D. M. Bishop, Bernard Kirtman, David M. Bishop, 1998 .

Calculation of Static Zero-Point Vibrational Averaging Corrections and Other Vibrational Curvature Contributions to Polarizabilities and Hyperpolarizabilities Using Field-Induced Coordinates

Benoît Champagne, Bernard Kirtman, Josep M. Luis, 2000 .

Electric Field Simulation of Substituents in Donor−Acceptor Polyenes: A Comparison with Ab Initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities

D. M. Bishop, B. Kirtman, A. B. Champagne, 2000 .

Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties

Benoît Champagne, Bernard Kirtman, Josep M. Luis, 2000, J. Comput. Chem..

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Benoît Champagne, Bernard Kirtman, Miquel Duran, 1999 .

How much can donor/acceptor-substitution change the responses of long push–pull systems to DC fields?

B. Kirtman, M. Springborg, 2008, 0801.4435.

Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation.

Benoît Champagne, Bernard Kirtman, Weitao Yang, 2006, The Journal of chemical physics.

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

B. Kirtman, M. Solà, M. Duran, 2003 .

Theoretical Treatment for Properties of Surfaces and Their Interplay with Bulk Properties of Crystals

Meijuan Zhou, B. Kirtman, M. Springborg, 2018, Advanced Theory and Simulations.

Accurate “doubly-occupied orbital sea” approximation for the many-electron valence bond wavefunction

D. Chipman, B. Kirtman, 1974 .

The Valence Bond Orbital Model as an Interpretive Framework for Understanding Electronic Structure

D. Chipman, B. Kirtman, W. E. Palke, 1980 .

Distinguishable electron method for electronic structure calculations. VI. Application to frequency-dependent (dynamic) properties

T. Venanzi, B. Kirtman, 1973 .

Valence bond calculation of nuclear spin-spin coupling constants. 2. Coupled valence bond perturbation theory

B. Kirtman, K. Kirtley, 1979 .

Valence bond perturbation theory for electron correlation

S. J. Cole, B. Kirtman, 1978 .

Valence shell electron pair interactions in water and hydrogen sulfide. A test of the valence shell electron pair repulsion theory

B. Kirtman, W. E. Palke, 1978 .

The perfect‐pairing valence bond model for the water molecule

D. Chipman, B. Kirtman, W. E. Palke, 1976 .

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

B. Kirtman, R. Mowery, 1971 .

Distinguishable electron method (DEM) for electronic structure calculations. V. Static polarizability of H2 in the screened valence bond (Wang) approximation

B. Kirtman, W. R. Scott, 1973 .

Distinguishable Electron Method (DEM) for Electronic Structure Calculations. IV. Polarizability of Three‐ and Four‐Electron Atoms

B. Kirtman, W. R. Scott, 1972 .

The distinguishable electron method for electronic structure calculations

B. Kirtman, 1968 .

Tests of the orbital stasis and orbital following models

B. Kirtman, W. E. Palke, 1983 .

Calculation of the magnetic susceptibility of H2 by the distinguishable electron method

B. Kirtman, W. E. Palke, D. Pflug, 1977 .

Calculation of the dynamic polarizability of H2 by the distinguishable electron method

T. Venanzi, B. Kirtman, 1973 .

Distinguishable-Electron Method for Electronic Structure Calculations. III. Contact Spin Densities - The 2 S and 2 P States of Atomic Li

B. Kirtman, U. Kaldor, 1971 .

Are bonds bent. To what extent do bond orbitals follow nuclear motions

D. Chipman, B. Kirtman, W. E. Palke, 1980 .

Polarizability Change in Liquids Due to Many‐Body Interactions

B. Kirtman, R. Yaris, 1962 .

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

Manthos G. Papadopoulos, Oleksandr Loboda, Aggelos Avramopoulos, 2011, J. Comput. Chem..

Nonlinear Opt ical Propert ies of Conjugated Molecules

B. Kirtman, 1994 .

Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree–Fock calculations

B. Champagne, B. Kirtman, 1998 .

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

Bernard Kirtman, Miquel Duran, Josep M. Luis, 1998 .

Ab Initio nonlinear optical properties of polyacetylene from finite oligomer calculations

B. Kirtman, K. Robins, Teressa Tangredi Toto, 1995 .

Coupled‐perturbed Hartree–Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains

D. M. Bishop, B. Champagne, B. Kirtman, 2002 .

DETERMINATION OF VIBRATIONAL CONTRIBUTIONS TO LINEAR AND NONLINEAR OPTICAL PROPERTIES

B. Kirtman, J. Luis, 2006 .

Diatomic Forces and Force Constants. I. Errors in the Hellmann—Feynman Method

B. Kirtman, M. Benston, 1966 .

The Response of Extended Systems to Electrostatic Fields

B. Kirtman, M. Springborg, 2009 .

Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules

Benoît Champagne, Bernard Kirtman, B. Champagne, 1997 .

Dependence of Inertial Constants on Ordinary Vibrational Coordinates in Molecules with an Internal‐Rotation Degree of Freedom

Bernard Kirtman, B. Kirtman, 1968 .

Minimized Upper Bound in Variation—Perturbation Energy Calculations

B. Kirtman, Daniel R. Decious, 1967 .

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms.

B. Civalleri, C. Zicovich-Wilson, B. Kirtman, 2010, Physical chemistry chemical physics : PCCP.

First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals

B. Kirtman, J. Desmarais, Michel R'erat, 2023, Physical Review B.

Band structure built from oligomer calculations.

Feng Long Gu, Bernard Kirtman, B. Kirtman, 2008, The Journal of chemical physics.

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

B. Champagne, B. Kirtman, O. Quinet, 2001, J. Comput. Chem..

On the electronic structure, bonding, spectra, and linear and nonlinear electric properties of Ti@C 28

B. Kirtman, M. Papadopoulos, H. Reis, 2011 .