Attila Bérces

An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements

Attila Bérces, Ross M. Dickson, Liangyou Fan et al. · Computer Physics Communications · 1997 · 190 citations

Numerical Analysis, Numerical Method For Partial Differential Equation, Perturbation Method +6

Analytic second derivatives of molecular energies: a density functional implementation

Heiko Jacobsen, Attila Bérces, David P. Swerhone et al. · Computer Physics Communications · 1997 · 185 citations

Engineering, Physics, Natural Sciences +7

Exploring the Mechanism of Neighboring Group Assisted Glycosylation Reactions

Tomoo Nukada, Attila Bérces, Marek Z. Zgierski et al. · Journal of the American Chemical Society · 1998 · 171 citations

Glycosyl Donors, Bioorganic Chemistry, Macromolecular Engineering +12

A density functional study on the activation of hydrogen-hydrogen and hydrogen-carbon bonds by Cp2Sc-H and Cp2Sc-CH3

Thomas Ziegler, Elzbieta Folga, Attila Bérces · Journal of the American Chemical Society · 1993 · 159 citations

Chemical Engineering, Density Functional Study, Engineering +14

Evaluation of drug–human serum albumin binding interactions with support vector machine aided online automated docking

Ferenc Zsila, Zsolt Bikádi, David Malik et al. · Bioinformatics · 2011 · 136 citations · Full text