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Nuwan De Silva
Researcher at Iowa State University
Publications - 21
Citations - 817
Nuwan De Silva is an academic researcher from Iowa State University. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 10, co-authored 16 publications receiving 391 citations. Previous affiliations of Nuwan De Silva include Tennessee Technological University & Western New England University.
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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
Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants.
Billy W. McCann,Nuwan De Silva,Theresa L. Windus,Mark S. Gordon,Bruce A. Moyer,Vyacheslav S. Bryantsev,Benjamin P. Hay +6 more
TL;DR: Evaluation of the ligand geometry provides the first characterization of a steric origin for the "anomalous aryl strengthening" effect and a number of novel bis-phosphine oxide ligands that are better organized for lanthanide complexation than previously studied examples are identified.
Journal ArticleDOI
Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations
TL;DR: The analytical energy gradient has been derived and implemented for the linear-response time-dependent density functional theory (TDDFT) combined with the effective fragment potential (EFP) method, and the calculated π*→n transition energy and solvatochromic shift are in good agreement with other theoretical results.
Journal ArticleDOI
Anharmonicity of weakly bound M(+)-H2 complexes.
TL;DR: The anharmonicity of weakly bound complexes is studied using the vibrational self-consistent field (VSCF) approach for a series of metal cation dihydrogen (M(+)-H(2)) complexes with insight into the observed trends provided by symmetry adapted perturbation theory (SAPT).
Journal ArticleDOI
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data
TL;DR: A newly created object-oriented program for automating the process of fitting molecular-mechanics parameters to ab initio data, termed ParFit, is presented, which uses a hybrid of deterministic and stochastic genetic algorithms.