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Karol Kowalski
Karol Kowalski
Pacific Northwest National Laboratory
E-mailová adresa ověřena na: pnnl.gov - Domovská stránka
Název
Citace
Citace
Rok
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ...
Computer Physics Communications 181 (9), 1477-1489, 2010
45782010
Recent developments in the general atomic and molecular electronic structure system
GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ...
The Journal of chemical physics 152 (15), 2020
11742020
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
6582020
NWChem, A computational chemistry package for parallel computers, version 5.1
EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...
Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007
5742007
Efficient computer implementation of the renormalized coupled-cluster methods: the r-ccsd [t], r-ccsd (t), cr-ccsd [t], and cr-ccsd (t) approaches
P Piecuch, SA Kucharski, K Kowalski, M Musiał
Computer Physics Communications 149 (2), 71-96, 2002
5592002
The method of moments of coupled-cluster equations and the renormalized CCSD [T], CCSD (T), CCSD (TQ), and CCSDT (Q) approaches
K Kowalski, P Piecuch
The Journal of Chemical Physics 113 (1), 18-35, 2000
4972000
Exploiting chemistry and molecular systems for quantum information science
MR Wasielewski, MDE Forbes, NL Frank, K Kowalski, GD Scholes, ...
Nature Reviews Chemistry 4 (9), 490-504, 2020
4152020
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
K Kowalski, P Piecuch
The Journal of Chemical Physics 120 (4), 1715-1738, 2004
3792004
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
P Piecuch, K Kowalski, ISO Pimienta, MJ Mcguire
International Reviews in Physical Chemistry 21 (4), 527-655, 2002
3402002
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
K Kowalski, P Piecuch
The Journal of Chemical Physics 115 (2), 643-651, 2001
3292001
Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the triple bond
K Kowalski, P Piecuch
The Journal of Chemical Physics 113 (14), 5644-5652, 2000
2592000
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states
P Piecuch, K Kowalski, ISO Pimienta, PD Fan, M Lodriguito, MJ McGuire, ...
Theoretical Chemistry Accounts 112, 349-393, 2004
2352004
Where does the planar-to-nonplanar turnover occur in small gold clusters?
RM Olson, S Varganov, MS Gordon, H Metiu, S Chretien, P Piecuch, ...
Journal of the American Chemical Society 127 (3), 1049-1052, 2005
2322005
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2252020
Coupled cluster calculations of ground and excited states of nuclei
K Kowalski, DJ Dean, M Hjorth-Jensen, T Papenbrock, P Piecuch
Physical review letters 92 (13), 132501, 2004
2052004
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
K Kowalski, P Piecuch
The Journal of Chemical Physics 113 (19), 8490-8502, 2000
1762000
A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2
K Kowalski, P Piecuch
Chemical physics letters 344 (1-2), 165-175, 2001
1702001
Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results
K Kowalski, P Piecuch
Chemical physics letters 347 (1-3), 237-246, 2001
1512001
On the electronically excited states of uracil
E Epifanovsky, K Kowalski, PD Fan, M Valiev, S Matsika, AI Krylov
The Journal of Physical Chemistry A 112 (40), 9983-9992, 2008
1412008
Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
M Włoch, JR Gour, K Kowalski, P Piecuch
The Journal of chemical physics 122 (21), 2005
1392005
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Články 1–20