699 citations · 768 across the 4 of their papers we have counts for
4 papers
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…
Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces
Hiroshi Fujisaki, Kiyoshi Yagi, Kimihiko Hirao +2
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrati…
Quantum dynamics of N-methylacetamide studied by the vibrational configuration interaction method
Hiroshi Fujisaki, Kiyoshi Yagi, Kimihiko Hirao +1
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of…
Random Phase Approximation For allowed and Parity Non-conserving Electric Dipole Transition Amplitudes and its connection with Many-Body Perturbation Theory and Coupled Cluster Theory
Geetha Gopakumar, Chiranjib Sur, Bhanu Pratap Das +3
The connections between the Random Phase Approximation (RPA) and Many-Body Perturbation Theory (MBPT) and its all order generalisation, the Coupled- Cluster Theory (CCT) have been…