Bernard Kirtman
Affiliations: | Chemistry | University of California, Santa Barbara, Santa Barbara, CA, United States |
Area:
Materials Chemistry, Physical Chemistry, Theory & Computation, Structural Chemistry, Spectroscopy & Advanced AnalysisGoogle:
"Bernard Kirtman"Mean distance: 19906.5
Children
Sign in to add trainee| Josep M. Luis | grad student | ||
| Nicholas S. Bonness | grad student | 2008 | UC Santa Barbara |
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Publications
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| Desmarais JK, Boccuni A, Flament JP, et al. (2023) Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids. Journal of Chemical Theory and Computation. 19: 1853-1863 |
| Desmarais JK, Erba A, Flament JP, et al. (2021) Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation. Journal of Chemical Theory and Computation |
| Dovesi R, Pascale F, Civalleri B, et al. (2020) The CRYSTAL code, 1976-2020 and beyond, a long story. The Journal of Chemical Physics. 152: 204111 |
| Palma GD, Kirtman B, Gentile FS, et al. (2020) The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response Carbon. 159: 443-450 |
| Maschio L, Kirtman B. (2019) Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules. Journal of Chemical Theory and Computation |
| Tagami K, Equbal A, Kaminker I, et al. (2019) Biradical rotamer states tune electron J coupling and MAS dynamic nuclear polarization enhancement. Solid State Nuclear Magnetic Resonance. 101: 12-20 |
| Dovesi R, Kirtman B, Maschio L, et al. (2019) 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 Journal of Physical Chemistry C. 123: 8336-8346 |
| Rérat M, Karamanis P, Civalleri B, et al. (2018) Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect Theoretical Chemistry Accounts. 137: 1-15 |
| Dovesi R, Erba A, Orlando R, et al. (2018) Quantum‐mechanical condensed matter simulations with CRYSTAL Wiley Interdisciplinary Reviews: Computational Molecular Science. 8 |
| Springborg M, Molayem M, Kirtman B. (2017) Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case. The Journal of Chemical Physics. 147: 104101 |