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1 . Report
NWChem: Past, Present, and Future
저자
by
Aprà, E.
;
Bylaska, E. J.
;
de Jong, W. A.
;
Govind, N.
;
Kowalski, K.
, et al.
소스
J. Chem. Phys., 152, 184102 (2020)
Open Access (Arxiv)
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7 .
NWChem
저자
by
Aprà, E.
;
Bylaska, E. J.
;
de Jong, W. A.
;
Govind, N.
;
Kowalski, K.
, et al.
소스
Open Access (OpenAIRE)
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7 . Periodical
One-Electron Reduction of Substituted Chlorinated Methanes As Determined from ab Initio Electronic Structure Theory
저자
by
Bylaska, E. J.
;
Dixon, D. A.
;
Felmy, A. R.
;
Tratnyek, P. G.
.
소스
The Journal of Physical Chemistry - Part A; November 2002, Vol. 106 Issue: 47 p11581-11593, 13p
Full Text (ACS)
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6 . Periodical
Native defect properties in b-SiC: Ab initio and empirical potential calculations
저자
by
Gao, F.
;
Bylaska, E. J.
;
Weber, W. J.
;
Corrales, L. R.
.
소스
Nuclear Instruments and Methods in Physics Research Section B; 2001, Vol. 180 Issue: 1 p286-292, 7p
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6 . Periodical
The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Application of Ab Initio Electronic Structure Theory
저자
by
Bylaska, E. J.
;
Dixon, D. A.
;
Felmy, A. R.
.
소스
The Journal of Physical Chemistry - Part A; January 2000, Vol. 104 Issue: 3 p610-617, 8p
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5 . Periodical
Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters
저자
by
Lubin, M. I.
;
Bylaska, E. J.
;
Weare, J. H.
.
소스
Chemical Physics Letters; 2000, Vol. 322 Issue: 6 p447-453, 7p
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5 . Academic Journal
Ab Initio atomic simulations of antisite pair recovery in cubic silicon carbide.
저자
by
Gao, F.
;
Du, J.
;
Bylaska, E. J.
;
Posselt, M.
;
Weber, W. J.
.
소스
Applied Physics Letters
. 5/28/2007, Vol. 90 Issue 22, p221915. 3p. 1 Diagram, 1 Chart, 2 Graphs.
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7 . Academic Journal
Wannier orbitals and bonding properties of interstitial and antisite defects in GaN.
저자
by
Gao, F.
;
Bylaska, E. J.
;
El-Azab, A.
;
Weber, W. J.
.
소스
Applied Physics Letters
. 12/6/2004, Vol. 85 Issue 23, p5565-5567. 3p. 3 Diagrams.
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6 . Academic Journal
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
저자
by
Valiev, M.
;
Bylaska, E. J.
;
Govind, N.
;
Kowalski, K.
;
Straatsma, T. P.
, et al.
소스
COMPUTER PHYSICS COMMUNICATIONS
; SEP 2010, 181 9, p1477-p1489, 13p.
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7 . Academic Journal
ChemInform Abstract: LDA Predictions of C20 Isomerizations: Neutral and Charged Species.
저자
by
BYLASKA, E. J.
;
TAYLOR, P. R.
;
KAWAI, R.
;
WEARE, J. H.
.
소스
ChemInform; Aug1996, Vol. 27 Issue 33, pno-no, 1p
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