T
Taylor Harville
Researcher at Iowa State University
Publications - 3
Citations - 578
Taylor Harville is an academic researcher from Iowa State University. The author has contributed to research in topics: Fragment molecular orbital & Hydrogen bond. The author has an hindex of 1, co-authored 2 publications receiving 194 citations.
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Journal ArticleDOI
Recent developments in the general atomic and molecular electronic structure system.
Giuseppe M. J. Barca,Colleen Bertoni,Laura Carrington,Dipayan Datta,Nuwan De Silva,J. Emiliano Deustua,Dmitri G. Fedorov,Jeffrey R. Gour,Anastasia O. Gunina,Emilie B. Guidez,Taylor Harville,Stephan Irle,Joe Ivanic,Karol Kowalski,Sarom S. Leang,Hui Li,Wei Li,Jesse J. Lutz,Ilias Magoulas,Joani Mato,Vladimir Mironov,Hiroya Nakata,Buu Q. Pham,Piotr Piecuch,David Poole,Spencer R. Pruitt,Alistair P. Rendell,Luke Roskop,Klaus Ruedenberg,Tosaporn Sattasathuchana,Michael W. Schmidt,Jun Shen,Lyudmila V. Slipchenko,Masha Sosonkina,Vaibhav Sundriyal,Ananta Tiwari,Jorge L. Galvez Vallejo,Bryce Westheimer,Marta Włoch,Peng Xu,Federico Zahariev,Mark S. Gordon +41 more
TL;DR: A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.
Journal ArticleDOI
Intramolecular hydrogen bonding analysis.
Taylor Harville,Mark S. Gordon +1 more
TL;DR: The quasi-atomic orbital (QUAO) bonding analysis was used to study intramolecular hydrogen bonding (IMHB) in salicylic acid and an intermediate that is crucial to the synthesis of aspirin this article .
Journal ArticleDOI
Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell.
Taylor Harville,Mark S. Gordon +1 more
TL;DR: In this paper, the authors evaluated the performance of the Intel Xeon Phi Knights Landing (KNL) and Intel Xeon Xeon Haswell architectures for the Hartree-Fock, density functional theory, second order perturbation theory and coupled cluster methods.