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Chemistry

D-Index
64
Citations
16250
World Ranking
7974
National Ranking
2317

Overview

Bernard Kirtman is affiliated with the University of California, Santa Barbara in the United States. Their research spans multiple fields including Physics and Astronomy, Chemistry, and Materials Science, with a strong emphasis on subfields such as Atomic and Molecular Physics and Optics, Electronic, Optical and Magnetic Materials, Inorganic Chemistry, Materials Chemistry, and Physical and Theoretical Chemistry.

Their main topics of work cover advanced chemical physics studies, inorganic chemistry and materials, crystal structures and properties, advanced physical and chemical molecular interactions, Heusler alloys focusing on electronic and magnetic properties, machine learning in materials science, and inorganic fluorides and related compounds.

Bernard Kirtman has contributed to several recent papers, including:

  • CRYSTAL23: A Program for Computational Solid State Physics and Chemistry (2022), published in Journal of Chemical Theory and Computation
  • The CRYSTAL code, 1976-2020 and beyond, a long story (2020), published in The Journal of Chemical Physics
  • 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), published in Journal of Chemical Theory and Computation
  • Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method (2021), published in Journal of Chemical Theory and Computation
  • First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals (2023), published in Physical review. B./Physical review. B

Frequent co-authors collaborating with Bernard Kirtman include Jacques K. Desmarais, Alessandro Erba, Jean-Pierre Flament, Michel Rérat, and Bartolomeo Civalleri.

The primary publication venues for their work are:

  • Journal of Chemical Theory and Computation
  • arXiv (Cornell University)
  • The Journal of Chemical Physics
  • Physical review. B./Physical review. B
  • Physical Chemistry Chemical Physics

Best Publications

  • Quantum-mechanical condensed matter simulations with CRYSTAL

    Roberto Dovesi;Alessandro Erba;Roberto Orlando;Claudio M. Zicovich-Wilson

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

    Roberto Dovesi;Roberto Orlando;Alessandro Erba;Claudio M. Zicovich-Wilson

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

    B. Champagne;E. A. Perpete;S. J. A. van Gisbergen;E. J. Baerends

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

    Benoît Champagne;and Eric A. Perpète;Denis Jacquemin;Stan J. A. van Gisbergen and

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

    S.J.A. van Gisbergen;P.R.T. Schipper;O.V. Gritsenko;E.J. Baerends

  • A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities

    David M. Bishop;Bernard Kirtman

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

    Bernard Kirtman

  • Compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

    David M. Bishop;Bernard Kirtman

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

    Lorenzo Maschio;Bernard Kirtman;Michel Rérat;Roberto Orlando

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

    Mauro Ferrero;Michel Rérat;Bernard Kirtman;Roberto Dovesi

  • 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

    Lorenzo Maschio;Bernard Kirtman;Michel Rérat;Roberto Orlando

  • A simple method for determining approximate static and dynamic vibrational hyperpolarizabilities

    David M. Bishop;Muhammed Hasan;Bernard Kirtman

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

    Roberto Dovesi;Fabien Pascale;Bartolomeo Civalleri;Klaus Doll

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

    Bernard Kirtman

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

    Miquel Torrent-Sucarrat;Miquel Solà;Miquel Duran;Josep M. Luis

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

    Lorenzo Maschio;Bernard Kirtman;Roberto Orlando;Michel Rèrat

  • Density-functional theory (hyper)polarizabilities of push-pull π-conjugated systems: Treatment of exact exchange and role of correlation

    Felipe A. Bulat;Alejandro Toro-Labbé;Benoît Champagne;Bernard Kirtman

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

    Bernard Kirtman;Sean Bonness;Alejandro Ramirez-Solis;Benoit Champagne

  • ADDITIONAL COMPACT FORMULAS FOR VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES

    David M. Bishop;Josep Maria Luis Luis;Bernard Kirtman

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

    Bernard Kirtman;Feng Long Gu;David M. Bishop

Frequent Co-Authors

Benoît Champagne
Benoît Champagne University of Namur
Josep M. Luis
Josep M. Luis University of Girona
Roberto Dovesi
Roberto Dovesi University of Turin
David M. Bishop
David M. Bishop University of Ottawa
Claudio M. Zicovich-Wilson
Claudio M. Zicovich-Wilson Universidad Autónoma del Estado de Morelos
Bartolomeo Civalleri
Bartolomeo Civalleri University of Turin
Eric A. Perpète
Eric A. Perpète University of Namur
Miquel Duran
Miquel Duran University of Girona
Denis Jacquemin
Denis Jacquemin University of Nantes
Manthos G. Papadopoulos
Manthos G. Papadopoulos University of California, Santa Barbara

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