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B. Kirtman · SciRah

Researcher profile · Semantic Scholar

B. Kirtman

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B. Kirtman — researcher profile on SciRah

h-index: 54
Works: 284
Citations: 12K

Most-cited papers

Quantum‐mechanical condensed matter simulations with CRYSTAL
R. Dovesi, A. Erba, R. Orlando, C. Zicovich-Wilson +7 more
20181,540 citations Open access
Semantic Scholar
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R. Dovesi, R. Orlando, A. Erba, C. Zicovich-Wilson +10 more
20141,209 citations Open access
Semantic Scholar
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
A. Erba, J. Desmarais, S. Casassa, B. Civalleri +11 more
2022Journal of Chemical Theory and Computation319 citations Open access
Semantic Scholar
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.
L. Maschio, B. Kirtman, M. Rérat, R. Orlando +1 more
2013Journal of Chemical Physics234 citations Open access
Semantic Scholar
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory.
L. Maschio, B. Kirtman, M. Rérat, R. Orlando +1 more
2013Journal of Chemical Physics230 citations Open access
Semantic Scholar
Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.
M. Ferrero, M. Rérat, B. Kirtman, R. Dovesi
2008Journal of Chemical Physics222 citations
Semantic Scholar
The CRYSTAL code, 1976-2020 and beyond, a long story.
R. Dovesi, F. Pascale, B. Civalleri, K. Doll +16 more
2020Journal of Chemical Physics169 citations Open access
Semantic Scholar
Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.
L. Maschio, B. Kirtman, R. Orlando, M. Rérat
2012Journal of Chemical Physics167 citations
Semantic Scholar
Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers.
B. Kirtman, S. Bonness, A. Ramírez-Solís, B. Champagne +2 more
2008Journal of Chemical Physics110 citations
Semantic Scholar
Linear and nonlinear optical properties of [60]fullerene derivatives.
O. Loboda, R. Zaleśny, Aggelos Avramopoulos, J. M. Luis +4 more
2009Journal of Physical Chemistry A104 citations Open access
Semantic Scholar
Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides.
M. Garcia-Borràs, M. Solà, J. M. Luis, B. Kirtman
2012Journal of Chemical Theory and Computation74 citations
Semantic Scholar
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities
Ireneusz W. Bulik, R. Zaleśny, W. Bartkowiak, J. M. Luis +5 more
2013Journal of Computational Chemistry53 citations Open access
Semantic Scholar
Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation
M. Prencipe, L. Maschio, B. Kirtman, Simone Salustro +2 more
201449 citations Open access
Semantic Scholar
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)].
L. Maschio, B. Kirtman, M. Rérat, R. Orlando +1 more
2013Journal of Chemical Physics44 citations Open access
Semantic Scholar
Electronic structure, bonding, spectra, and linear and nonlinear electric properties of Ti@C28.
B. Skwara, R. Góra, R. Zaleśny, P. Lipkowski +5 more
2011Journal of Physical Chemistry A38 citations Open access
Semantic Scholar
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3.
J. M. Luis, H. Reis, M. Papadopoulos, B. Kirtman
2009Journal of Chemical Physics37 citations Open access
Semantic Scholar
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme.
M. Rérat, L. Maschio, B. Kirtman, B. Civalleri +1 more
2016Journal of Chemical Theory and Computation36 citations
Semantic Scholar
Electric field polarization in conventional density functional theory: from quasilinear to two-dimensional and three-dimensional extended systems.
B. Kirtman, V. Lacivita, R. Dovesi, H. Reis
2011Journal of Chemical Physics33 citations
Semantic Scholar
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, B. Kirtman, L. Maschio, J. Maul +2 more
2018Journal of Physical Chemistry C32 citations Open access
Semantic Scholar
The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme.
R. Orlando, Radovan Bast, K. Ruud, Ulf Ekström +3 more
2011Journal of Physical Chemistry A29 citations
Semantic Scholar
Analysis of vector potential approach for calculating linear and nonlinear responses of infinite periodic systems to a finite static external electric field
M. Springborg, B. Kirtman
200828 citations
Semantic Scholar
Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+
H. Reis, O. Loboda, A. Avramopoulos, M. Papadopoulos +3 more
2011Journal of Computational Chemistry27 citations
Semantic Scholar
Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.
L. Maschio, B. Kirtman, Simone Salustro, C. Zicovich-Wilson +2 more
2013Journal of Physical Chemistry A26 citations
Semantic Scholar
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.
Nicolás Otero, P. Karamanis, K. El-Kelany, M. Rérat +3 more
201725 citations
Semantic Scholar
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.
L. Maschio, M. Rérat, B. Kirtman, R. Dovesi
2015Journal of Chemical Physics25 citations Open access
Semantic Scholar
Band structure built from oligomer calculations.
A. Pomogaeva, B. Kirtman, F. Gu, Y. Aoki
2008Journal of Chemical Physics25 citations
Semantic Scholar
Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.
D. Lauvergnat, J. M. Luis, B. Kirtman, H. Reis +1 more
2016Journal of Chemical Physics24 citations Open access
Semantic Scholar
Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.
A. Ramírez-Solís, B. Kirtman, R. Bernal-Jáquez, C. Zicovich-Wilson
2009Journal of Chemical Physics24 citations
Semantic Scholar
Band structures built by the elongation method.
A. Pomogaeva, M. Springborg, B. Kirtman, F. Gu +1 more
2009Journal of Chemical Physics23 citations
Semantic Scholar
Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms.
C. Zicovich-Wilson, B. Kirtman, B. Civalleri, A. Ramírez-Solís
2010Physical Chemistry, Chemical Physics - PCCP22 citations
Semantic Scholar
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
Giulio Di Palma, B. Kirtman, F. Gentile, Alexander Platonenko +2 more
2020Carbon21 citations Open access
Semantic Scholar
Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller–Plesset second-order method†
B. Champagne, B. Kirtman
200921 citations
Semantic Scholar
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
2021Journal of Chemical Theory and Computation20 citations
Semantic Scholar
Frontiers of Quantum Chemistry
M. Wójcik, H. Nakatsuji, B. Kirtman, Y. Ozaki
201820 citations Open access
Semantic Scholar
Calculation of the dielectric constant and first nonlinear susceptibility „ 2 ... of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree – Fock and coupled perturbed Kohn – Sham schemes as implemented in the CRYSTAL code
V. Lacivita, M. Rérat, B. Kirtman, M. Ferrero +2 more
201320 citations
Semantic Scholar
Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme
M. Ferrabone, B. Kirtman, M. Rérat, R. Orlando +1 more
201120 citations
Semantic Scholar
Alkali metal doping effect on static first hyperpolarizabilities of PMI chains
Ling-Zhi Kang, T. Inerbaev, B. Kirtman, F. Gu
201120 citations
Semantic Scholar
Termination effects in electric field polarization of periodic quasi-one-dimensional systems
M. Springborg, Violina Tevekeliyska, B. Kirtman
201018 citations
Semantic Scholar
Calculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis set.
R. Orlando, M. Ferrero, M. Rérat, B. Kirtman +1 more
2009Journal of Chemical Physics18 citations
Semantic Scholar
Biradical rotamer states tune electron J coupling and MAS dynamic nuclear polarization enhancement.
K. Tagami, Asif Equbal, I. Kaminker, B. Kirtman +1 more
2019Solid State Nuclear Magnetic Resonance17 citations Open access
Semantic Scholar
Vibrational Contribution to Static and Dynamic (Hyper)Polarizabilities of Zigzag BN Nanotubes Calculated by the Finite Field Nuclear Relaxation Method
M. Ferrabone, B. Kirtman, V. Lacivita, M. Rérat +2 more
201216 citations
Semantic Scholar
On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties
B. Kirtman, J. M. Luis
201116 citations
Semantic Scholar
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
J. Baima, A. Erba, L. Maschio, C. Zicovich-Wilson +2 more
201615 citations Open access
Semantic Scholar
Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods.
K. Kahn, B. Kirtman, J. Noga, S. Ten-no
2010Journal of Chemical Physics15 citations Open access
Semantic Scholar
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals
Simone Salustro, L. Maschio, B. Kirtman, M. Rérat +1 more
201614 citations Open access
Semantic Scholar
How much can donor/acceptor-substitution change the responses of long push–pull systems to DC fields?
M. Springborg, B. Kirtman
200814 citations Open access
Semantic Scholar
Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. I: General Theory and Application to Molecules.
L. Maschio, B. Kirtman
2019Journal of Chemical Theory and Computation12 citations Open access
Semantic Scholar
Calculations on nonlinear optical properties for large systems: The elongation method
F. Gu, Yuriko Aoki, M. Springborg, B. Kirtman
201412 citations
Semantic Scholar
Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing.
B. Kirtman, J. M. Luis
2008Journal of Chemical Physics12 citations Open access
Semantic Scholar
Surfaces, Shapes, and Bulk Properties of Crystals
M. Springborg, Mei-Juan Zhou, M. Molayem, B. Kirtman
201811 citations
Semantic Scholar

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