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B

Bernard Kirtman

national hellenic research foundation

58H指数
398论文数
1.4W被引数
收录论文 97
发表时间
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First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals
errPHYSICAL REVIEW B
IF3.7
err2023-06-28
err4
errOAAI
errDesmarais, Jacques K.; Kirtman, Bernard; Rerat, Michel
err分享
err收藏
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-03-14
err4
errOAAI
errDesmarais, Jacques K.; Boccuni, Alberto; Flament, Jean-Pierre; Kirtman, Bernard; Erba, Alessandro
err分享
err收藏
CRYSTAL23: A Program for Computational Solid State Physics and ChemistryCRYSTAL23: 计算固态物理和化学程序
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-12-11
err137
errOAAI
errErba, Alessandro; Desmarais, Jacques K.; Casassa, Silvia; Civalleri, Bartolomeo; Dona, Lorenzo; Bush, Ian J.; Searle, Barry; Maschio, Lorenzo; Edith-Daga, Loredana; Cossard, Alessandro; Ribaldone, Chiara; Ascrizzi, Eleonora; Marana, Naiara L.; Flament, Jean-Pierre; Kirtman, Bernard
err分享
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Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-07-21
err9
errOAAI
errDesmarais, Jacques K.; Erba, Alessandro; Flament, Jean-Pierre; Kirtman, Bernard
err分享
err收藏
Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-07-21
err5
errOAAI
errDesmarais, Jacques K.; Erba, Alessandro; Flament, Jean-Pierre; Kirtman, Bernard
err分享
err收藏
First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-06-24
err13
PREAI
errRerat, Michel; Kirtman, Bernard
err分享
err收藏
The CRYSTAL code, 1976-2020 and beyond, a long story
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-27
err158
errOAAI
errDovesi, Roberto; Pascale, Fabien; Civalleri, Bartolomeo; Doll, Klaus; Harrison, Nicholas M.; Bush, Ian; D'Arco, Philippe; Noel, Yves; Rerat, Michel; Carbonniere, Philippe; Causa, Mauro; Salustro, Simone; Lacivita, Valentina; Kirtman, Bernard; Ferrari, Anna Maria; Gentile, Francesco Silvio; Baima, Jacopo; Ferrero, Mauro; Demichelis, Raffaella; De La Pierre, Marco
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The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
errCARBON
IF11.6
err2020-04-01
err17
errOAAI
errDi Palma, Giulio; Kirtman, Bernard; Gentile, Francesco Silvio; Platonenko, Alexander; Ferrari, Anna Maria; Dovesi, Roberto
err分享
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Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-12-02
err8
errOAAI
errMaschio, Lorenzo; Kirtman, Bernard
err分享
err收藏
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
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2018-12-06
err31
errOAAI
errDovesi, R.; Kirtman, B.; Maschio, L.; Maul, J.; Pascale, F.; Rerat, M.
err分享
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Surfaces, Shapes, and Bulk Properties of Crystals
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2018-05-16
err10
PREAI
errSpringborg, Michael; Zhou, Meijuan; Molayem, Mohammad; Kirtman, Bernard
err分享
err收藏
Quantum-mechanical condensed matter simulations with CRYSTAL
errWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
err2018-03-04
err1.5K
errOAAI
errDovesi, Roberto; Erba, Alessandro; Orlando, Roberto; Zicovich-Wilson, Claudio M.; Civalleri, Bartolomeo; Maschio, Lorenzo; Rerat, Michel; Casassa, Silvia; Baima, Jacopo; Salustro, Simone; Kirtman, Bernard
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Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-09-08
err2
PREAI
errSpringborg, Michael; Molayem, Mohammad; Kirtman, Bernard
err分享
err收藏
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. OD Flakes vs 2D Sheets
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2016-12-21
err25
PREAI
errOtero, Nicolas; Karamanis, Panaghiotis; El-Kelany, Khaled E.; Rerat, Michel; Maschio, Lorenzo; Civalleri, Bartolomeo; Kirtman, Bernard
err分享
err收藏
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2016-03-17
err18
PREAI
errSalustro, Simone; Maschio, Lorenzo; Kirtman, Bernard; Rerat, Michel; Dovesi, Roberto
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err收藏
Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-02-26
err21
errOAAI
errLauvergnat, David; Luis, Josep M.; Kirtman, Bernard; Reis, Heribert; Nauts, Andre
err分享
err收藏
Calculation of the dynamic first electronic hyperpolarizability β(-ωσ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-12-22
err18
errOAAI
errMaschio, Lorenzo; Rerat, Michel; Kirtman, Bernard; Dovesi, Roberto
err分享
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Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-12-18
err27
PREAI
errRerat, Michel; Maschio, Lorenzo; Kirtman, Bernard; Civalleri, Bartolomeo; Dovesi, Roberto
err分享
err收藏
Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice (vol 140, 224702, 2014)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-12-22
err0
errOAAI
errCasassa, S.; Baima, J.; Mahmoud, A.; Kirtman, B.
err分享
err收藏
Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-06-11
err4
errOAAI
errCasassa, S.; Baima, J.; Mahmoud, A.; Kirtman, B.
err分享
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研究方向

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D
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M
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R
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