مقاله‌های دارای تعهدات انتشار عمومی - Karol Kowalskiبیشتر بدانید
جای دیگری دردسترس نیست: ۱۳
Highly efficient and scalable compound decomposition of two-electron integral tensor and its application in coupled cluster calculations
B Peng, K Kowalski
Journal of chemical theory and computation 13 (9), 4179-4192, 2017
تعهدات: US Department of Energy
Green’s function coupled-cluster approach: Simulating photoelectron spectra for realistic molecular systems
B Peng, K Kowalski
Journal of Chemical Theory and Computation 14 (8), 4335-4352, 2018
تعهدات: US Department of Energy
Optimization of the coupled cluster implementation in NWChem on petascale parallel architectures
VM Anisimov, GH Bauer, K Chadalavada, RM Olson, JW Glenski, ...
Journal of Chemical Theory and Computation 10 (10), 4307-4316, 2014
تعهدات: US Department of Energy
Real-Time Equation-of-Motion CCSD Cumulant Green’s Function
FD Vila, K Kowalski, B Peng, JJ Kas, JJ Rehr
Journal of Chemical Theory and Computation 18 (3), 1799-1807, 2022
تعهدات: US Department of Energy
Properties of advanced coupled-cluster Green's function
B Peng, K Kowalski
Molecular Physics 116 (5-6), 561-569, 2018
تعهدات: US Department of Energy
Toward generalized tensor algebra for ab initio quantum chemistry methods
E Mutlu, K Kowalski, S Krishnamoorthy
Proceedings of the 6th ACM SIGPLAN International Workshop on Libraries …, 2019
تعهدات: US Department of Energy
Advances in scalable computational chemistry: NWChem
TP Straatsma, EJ Bylaska, HJJ van Dam, N Govind, WA de Jong, ...
Annual Reports in Computational Chemistry 7, 151-177, 2011
تعهدات: US National Institutes of Health
Coupled cluster studies of ionization potentials and electron affinities of single-walled carbon nanotubes
B Peng, N Govind, E Aprà, M Klemm, JR Hammond, K Kowalski
The Journal of Physical Chemistry A 121 (6), 1328-1335, 2017
تعهدات: US Department of Energy
Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene
HS Hu, K Bhaskaran-Nair, E Aprà, N Govind, K Kowalski
The Journal of Physical Chemistry A 118 (39), 9087-9093, 2014
تعهدات: US Department of Energy
Transitioning NWChem to the next generation of manycore machines
EJ Bylaska, E Aprà, K Kowalski, M Jacquelin, WA De Jong, A Vishnu, ...
Exascale scientific applications: scalability and performance portability 165, 2017
تعهدات: US Department of Energy
A MRCC study of the isomerisation of cyclopropane
J Lang, M Švaňa, O Demel, J Brabec, S Kedžuch, J Noga, K Kowalski, ...
Molecular Physics 115 (21-22), 2743-2754, 2017
تعهدات: US Department of Energy
Regularized and renormalized many-body techniques for describing correlated molecular systems: A coupled-cluster perspective
K Kowalski, J Brabec, B Peng
Annual Reports in Computational Chemistry 14, 3-45, 2018
تعهدات: US Department of Energy
Embedding Methods in Materials Discovery
PV Sushko, C Huang, N Govind, K Kowalski
تعهدات: US Department of Energy
جای دیگری دردسترس است: ۷۷
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
تعهدات: US National Science Foundation, US Department of Energy, US Department of …
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
تعهدات: US Department of Energy, US Department of Defense
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
تعهدات: US Department of Energy, US National Institutes of Health
Utilizing high performance computing for chemistry: parallel computational chemistry
WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ...
Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010
تعهدات: Swedish Research Council
Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
NP Bauman, EJ Bylaska, S Krishnamoorthy, GH Low, N Wiebe, ...
The Journal of chemical physics 151 (1), 2019
تعهدات: US Department of Energy
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited⊥
B Moore, H Sun, N Govind, K Kowalski, J Autschbach
Journal of chemical theory and computation 11 (7), 3305-3320, 2015
تعهدات: US Department of Energy
Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description
E Berardo, HS Hu, SA Shevlin, SM Woodley, K Kowalski, MA Zwijnenburg
Journal of Chemical Theory and Computation 10 (3), 1189-1199, 2014
تعهدات: UK Engineering and Physical Sciences Research Council
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