J. Autschbach

most citedNWChem: Past, Present, and Future

699 citations · 710 across the 2 of their papers we have counts for

collaborators

2 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…

physics.atm-clus2008★ 11 cited

Time dependent density functional theory calculation of van der Waals coefficient C $_{6}$ of alkali-metal atoms Li, Na, K, alkali dimers Li $_{2}$ , Na $_{2}$ , K $_{2}$ and sodium clusters Na $_{n}$

Arup Banerjee, Jochen Autschbach

In this paper we employ all-electron time dependent density functional theory (TDDFT) to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $…

NWChem: Past, Present, and Future

Time dependent density functional theory calculation of van der Waals coefficient C6​ of alkali-metal atoms Li, Na, K, alkali dimers Li2​, Na2​, K2​ and sodium clusters Nan​

Time dependent density functional theory calculation of van der Waals coefficient C $_{6}$ of alkali-metal atoms Li, Na, K, alkali dimers Li $_{2}$ , Na $_{2}$ , K $_{2}$ and sodium clusters Na $_{n}$