Karol Kowalski (K Kowalski)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 29

Top Topics

Walled Carbon Nanotubes

Highly Efficient

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

The journal of physical chemistry letters

Chemical reviews

This page only lists publications with an associated author ORCID identifier.

Publications

Fernando D Vila, John J Rehr, Karol Kowalski, Bo Peng
RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions. Journal of chemical theory and computation (2024)
Fernando D Vila, John J Rehr, Karol Kowalski, Bo Peng
RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions. Journal of chemical theory and computation 20 (5) (2024)
Jan P Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe, Dave Wecker, Christopher J Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, Markus Reiher
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. The Journal of chemical physics 158 (8) (2023)
Avijit Shee, Chia-Nan Yeh, Bo Peng, Karol Kowalski, Dominika Zgid
Triple Excitations in Green's Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory. The journal of physical chemistry letters 14 (9) (2023)
Karol Kowalski
Sub-system self-consistency in coupled cluster theory. The Journal of chemical physics 158 (5) (2023)
Daniel Claudino, Bo Peng, Karol Kowalski, Travis S Humble
Modeling Singlet Fission on a Quantum Computer. The journal of physical chemistry letters (2023)
Himadri Pathak, Ajay Panyala, Bo Peng, Nicholas P Bauman, Erdal Mutlu, John J Rehr, Fernando D Vila, Karol Kowalski
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure. Journal of chemical theory and computation 19 (8) (2023)
Erdal Mutlu, Ajay Panyala, Nitin Gawande, Abhishek Bagusetty, Jeffrey Glabe, Jinsung Kim, Karol Kowalski, Nicholas P Bauman, Bo Peng, Himadri Pathak, Jiri Brabec, Sriram Krishnamoorthy
TAMM: Tensor algebra for many-body methods. The Journal of chemical physics 159 (2) (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
Himadri Pathak, Ajay Panyala, Bo Peng, Nicholas P Bauman, Erdal Mutlu, John J Rehr, Fernando D Vila, Karol Kowalski
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure. Journal of chemical theory and computation 19 (8) (2023)
Avijit Shee, Chia-Nan Yeh, Bo Peng, Karol Kowalski, Dominika Zgid
Triple Excitations in Green's Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory. The journal of physical chemistry letters (2023)
Himadri Pathak, Ajay Panyala, Bo Peng, Nicholas P Bauman, Erdal Mutlu, John J Rehr, Fernando D Vila, Karol Kowalski
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure. Journal of chemical theory and computation 19 (8) (2023)
Daniel Mejía-Rodríguez, Edoardo Apra, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska, Niranjan Govind, Jeff R Hammond, Karol Kowalski, Alexander Kunitsa, Ajay Panyala, Bo Peng, John J Rehr, Huajing Song, Sergei Tretiak, Marat Valiev, Fernando D Vila
NWChem: Recent and Ongoing Developments. Journal of chemical theory and computation (2023)
Christopher Kang, Nicholas P Bauman, Sriram Krishnamoorthy, Karol Kowalski
Optimized Quantum Phase Estimation for Simulating Electronic States in Various Energy Regimes. Journal of chemical theory and computation 18 (11) (2022)
Fernando D Vila, Karol Kowalski, Bo Peng, J J Kas, John J Rehr
Real-Time Equation-of-Motion CCSD Cumulant Green's Function. Journal of chemical theory and computation 18 (3) (2022)
Małgorzata Zofia Makoś, Pradeep Kumar Gurunathan, Simone Raugei, Karol Kowalski, Vassiliki-Alexandra Glezakou, Roger Rousseau
Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase. The journal of physical chemistry letters 13 (42) (2022)
Karol Kowalski, Raymond Bair, Nicholas P Bauman, Jeffery S Boschen, Eric J Bylaska, Jeff Daily, Wibe A de Jong, Thom H Dunning, Niranjan Govind, Robert J Harrison, Murat Keçeli, Kristopher Keipert, Sriram Krishnamoorthy, Suraj Kumar, Erdal Mutlu, Bruce Palmer, Ajay Panyala, Bo Peng, Ryan M Richard, T P Straatsma, Peter V Sushko, Edward F Valeev, Marat Valiev, Hubertus J J van Dam, Jonathan M Waldrop, David B Williams-Young, Chao Yang, Marcin Zalewski, Theresa L Windus
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical reviews 121 (8) (2021)
Bo Peng, Karol Kowalski, Ajay Panyala, Sriram Krishnamoorthy
Green's function coupled cluster simulation of the near-valence ionizations of DNA-fragments. The Journal of chemical physics 152 (1) (2020)
Mekena Metcalf, Nicholas P Bauman, Karol Kowalski, Wibe A de Jong
Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach. Journal of chemical theory and computation 16 (10) (2020)
Edoardo Apra, Eric J Bylaska, Wibe A de Jong, Niranjan Govind, Karol Kowalski, T P Straatsma, Marat Valiev, H J J van Dam, Yuri Alexeev, J Anchell, V Anisimov, F W Aquino, R Atta-Fynn, Jochen Autschbach, Nicholas P Bauman, J C Becca, D E Bernholdt, K Bhaskaran-Nair, S Bogatko, P Borowski, J Boschen, J Brabec, A Bruner, E Cauët, Y Chen, Gennady N Chuev, Christopher J Cramer, J Daily, M J O Deegan, Thom H Dunning, Michel Dupuis, K G Dyall, G I Fann, S A Fischer, A Fonari, H Früchtl, Soumen Ghosh, J Garza, N Gawande, Soumen Ghosh, K Glaesemann, Andreas W Götz, Jeff R Hammond, Volkhard Helms, E D Hermes, K Hirao, So Hirata, M Jacquelin, Lasse Jensen, B G Johnson, Hannes Jónsson, R A Kendall, M Klemm, Rika Kobayashi, V Konkov, S Krishnamoorthy, M Krishnan, Z Lin, R D Lins, R J Littlefield, Andrew James Logsdail, Kenneth Lopata, W Ma, A V Marenich, Jorge M Del Campo, Daniel Mejía-Rodríguez, J E Moore, J M Mullin, Takahito Nakajima, D R Nascimento, J A Nichols, P J Nichols, J Nieplocha, A Otero-de-la-Roza, B Palmer, Ajay Panyala, Teerapong Pirojsirikul, Bo Peng, Roberto Peverati, J Pittner, L Pollack, Ryan M Richard, P Sadayappan, George C Schatz, W A Shelton, D W Silverstein, D M A Smith, Thereza A Soares, Duo Song, Marcel Swart, H L Taylor, G S Thomas, V Tipparaju, Donald G Truhlar, K Tsemekhman, T Van Voorhis, Á Vázquez-Mayagoitia, Prakash Verma, O Villa, A Vishnu, K D Vogiatzis, Dunyou Wang, J H Weare, Mark J Williamson, T L Windus, K Woliński, A T Wong, Qin Wu, C Yang, Q Yu, M Zacharias, Zhiyong Zhang, Yan Zhao, R J Harrison
NWChem: Past, present, and future. The Journal of chemical physics 152 (18) (2020)
Fernando D Vila, John J Rehr, J J Kas, Karol Kowalski, Bo Peng
Real-Time Coupled-Cluster Approach for the Cumulant Green's Function. Journal of chemical theory and computation 16 (11) (2020)
Nicholas P Bauman, Hongbin Liu, Eric J Bylaska, Sriram Krishnamoorthy, Guang Hao Low, Christopher E Granade, Nathan Wiebe, Nathan A Baker, Bo Peng, Martin Roetteler, Matthias Troyer, Karol Kowalski
Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States. Journal of chemical theory and computation 17 (1) (2020)
Nicholas P Bauman, Guang Hao Low, Karol Kowalski
Quantum simulations of excited states with active-space downfolded Hamiltonians. The Journal of chemical physics 151 (23) (2019)
Bo Peng, Roel Van Beeumen, David B Williams-Young, Karol Kowalski, Chao Yang
Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction. Journal of chemical theory and computation 15 (5) (2019)
Bo Peng, Karol Kowalski
Green's Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems. Journal of chemical theory and computation 14 (8) (2018)
Enrico Berardo, Ferdinand Kaplan, Kiran Bhaskaran-Nair, William A Shelton, Michiel J van Setten, Karol Kowalski, Martijn A Zwijnenburg
Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. Journal of chemical theory and computation 13 (8) (2017)
Jonas Warneke, Gao-Lei Hou, Edoardo Apra, Carsten Jenne, Zheng Yang, Zhengbo Qin, Karol Kowalski, Xue-Bin Wang, Sotiris S Xantheas
Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study. Journal of the American Chemical Society 139 (41) (2017)
Bo Peng, Karol Kowalski
Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations. Journal of chemical theory and computation 13 (9) (2017)
Bo Peng, Niranjan Govind, Edoardo Apra, Michael Klemm, Jeff R Hammond, Karol Kowalski
Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes. The journal of physical chemistry. A 121 (6) (2017)