699 citations · 824 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2020★ 699 cited
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
cond-mat.mtrl-sci2003★ 49 cited
Structural, electronic and magnetic properties of heterofullerenes C48B12
Rui-Hua Xie, Lasse Jensen, Garnett W. Bryant +2
Bonding, electric (hyper)polarizability, vibrational and magnetic properties of heterofullerene are studied by first-principles calculations. Infrared- a…
cond-mat.mtrl-sci2003★ 76 cited
First-principles calculations of the structural, electronic, vibrational and magnetic properties of C_{60} and C_{48}N_{12}: a comparative study
Rui-Hua Xie, Garnett W. Bryant, Lasse Jensen +2
In this work, we perform first-principles calculations of the structural, electronic, vibrational and magnetic properties of a novel azafullerene. Full g…