Journal of Theoretical and Computational Chemistry

ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD

Tian Lu, Feiwu Chen · 2012 · 689 citations

Natural Sciences, Chemistry, Physics +10

The Beijing Density Functional (BDF) Program Package: Methodologies and Applications

Wenjian Liu, Fan Wang, Lemin Li · 2003 · 295 citations

Natural Sciences, Chemistry, Physics +11

PROTEIN STRUCTURE: INSIGHTS FROM GRAPH THEORY

Saraswathi Vishveshwara, K. V. Brinda · 2002 · 206 citations

Life Sciences, Biochemistry, Bioinformatics +13

FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

Nikos L. Doltsinis, Dominik Marx · 2002 · 150 citations

Natural Sciences, Chemistry, Physics +17

Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of <i>para</i>-nitroaniline

Shabbir Muhammad, Rao Aqil Shehzad, Javed Iqbal et al. · 2019 · 127 citations

Natural Sciences, Chemistry, Physics +17