Luke Roskop

Performance Portability of Electron Repulsion Integrals and Their Related Methods across Peta to Exascale Architectures

Tosaporn Sattasathuchana, Peng Xu, Dossay Oryspayev, Colleen Bertoni et autres

us (code pays fourni par la source)

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

Federico Zahariev, Peng Xu, Bryce M. Westheimer, Simon J. Webb et autres

us, au, kr, at (code pays fourni par la source)

Recent developments in the general atomic and molecular electronic structure system

Giuseppe M. J. Barca, Colleen Bertoni, Laura Carrington, Dipayan Datta et autres

au, us, jp, cn, ru (code pays fourni par la source)

Statistical Contact Model for Confined Molecules

Rubén Santamaría, Antonio Alvarez de la Paz, Luke Roskop, Ludwik Adamowicz

cn, mx, us (code pays fourni par la source)

Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods

Luke Roskop, Edward F. Valeev, Emily A. Carter, Mark S. Gordon et autres

us (code pays fourni par la source)

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

Luke Roskop, Liguo Kong, Edward F. Valeev, Mark S. Gordon et autres

us (code pays fourni par la source)

Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method

Luke Roskop, Dmitri G. Fedorov, Mark S. Gordon

us, jp (code pays fourni par la source)

Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(ii) derivatives

Kenneth Hanson, Luke Roskop, Niral M. Patel, Laurent Griffe et autres

us (code pays fourni par la source)

Morphological Evolution during Growth and Erosion on Vicinal Si(100) Surfaces: From Electronic Structure Analyses to Atomistic and Coarse-Grained Modeling

Da‐Jiang Liu, David M. Ackerman, Xiaofang Guo, Marvin A. Albao et autres

us (code pays fourni par la source)

CCDC 867303: Experimental Crystal Structure Determination

K. Hanson, Luke Roskop, N. Patel, Ludovic Griffe et autres

Adsorption and Diffusion of Gallium Adatoms on the Si(100)-2 × 1 Reconstructed Surface: A Multiconfiguration Self-Consistent Field Study Utilizing Molecular Surface Clusters

Luke Roskop, James W. Evans, Mark S. Gordon

us (code pays fourni par la source)

Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions

Luke Roskop, Mark S. Gordon

us (code pays fourni par la source)