Bernard Kirtman

Quantum‐mechanical condensed matter simulations with CRYSTAL

Roberto Dovesi, Alessandro Erba, Roberto Orlando et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2018 · 1.7K citations · Full text

Natural Sciences, Chemistry, Physics +17

C<scp>RYSTAL14</scp>: A program for the<i>ab initio</i>investigation of crystalline solids

Roberto Dovesi, Roberto Orlando, Alessandro Erba et al. · International Journal of Quantum Chemistry · 2014 · 1.3K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Benoı̂t Champagne, Éric A. Perpète, Denis Jacquemin et al. · The Journal of Physical Chemistry A · 2000 · 523 citations

Natural Sciences, Chemistry, Physics +15

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An <i>ab initio</i> investigation of polyacetylene chains

Benoı̂t Champagne, Éric A. Perpète, S. J. A. van Gisbergen et al. · The Journal of Chemical Physics · 1998 · 478 citations · Full text

Natural Sciences, Chemistry, Physics +17

Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains

S. J. A. van Gisbergen, P. R. T. Schipper, O. V. Gritsenko et al. · Physical Review Letters · 1999 · 361 citations · Full text

Natural Sciences, Chemistry, Physics +15