| 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 | 655 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 216 | 2020 |
| Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations K Bhaskaran-Nair, O Demel, J Pittner The Journal of chemical physics 129 (18), 2008 | 123 | 2008 |
| Coupled cluster Green function: Model involving single and double excitations K Bhaskaran-Nair, K Kowalski, WA Shelton The Journal of chemical physics 144 (14), 2016 | 60 | 2016 |
| Multireference Mukherjee’s coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications K Bhaskaran-Nair, O Demel, J Pittner The Journal of chemical physics 132 (15), 2010 | 59 | 2010 |
| Communication: Application of state-specific multireference coupled cluster methods to core-level excitations J Brabec, K Bhaskaran-Nair, N Govind, J Pittner, K Kowalski The Journal of Chemical Physics 137 (17), 2012 | 57 | 2012 |
| Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation K Bhaskaran-Nair, O Demel, J Šmydke, J Pittner The Journal of chemical physics 134 (15), 2011 | 53 | 2011 |
| Mine your own view: Self-supervised learning through across-sample prediction M Azabou, MG Azar, R Liu, CH Lin, EC Johnson, K Bhaskaran-Nair, ... arXiv preprint arXiv:2102.10106, 2021 | 52 | 2021 |
| Noniterative multireference coupled cluster methods on heterogeneous CPU–GPU systems K Bhaskaran-Nair, W Ma, S Krishnamoorthy, O Villa, HJJ van Dam, ... Journal of Chemical Theory and Computation 9 (4), 1949-1957, 2013 | 46 | 2013 |
| Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians K Kowalski, K Bhaskaran-Nair, WA Shelton The Journal of Chemical Physics 141 (9), 2014 | 45 | 2014 |
| Uncoupled multireference state-specific Mukherjee’s coupled cluster method with triexcitations O Demel, K Bhaskaran-Nair, J Pittner The Journal of chemical physics 133 (13), 2010 | 34 | 2010 |
| Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations E Berardo, F Kaplan, K Bhaskaran-Nair, WA Shelton, MJ van Setten, ... Journal of Chemical Theory and Computation 13 (8), 3814-3828, 2017 | 30 | 2017 |
| Petascale simulations of the morphology and the molecular interface of bulk heterojunctions JMY Carrillo, Z Seibers, R Kumar, MA Matheson, JF Ankner, M Goswami, ... ACS nano 10 (7), 7008-7022, 2016 | 30 | 2016 |
| Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism K Bhaskaran-Nair, J Brabec, E Aprà, HJJ van Dam, J Pittner, K Kowalski The Journal of Chemical Physics 137 (9), 2012 | 26 | 2012 |
| Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations K Bhaskaran-Nair, M Valiev, SHM Deng, WA Shelton, K Kowalski, ... The Journal of Chemical Physics 143 (22), 2015 | 21 | 2015 |
| Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes K Bhaskaran-Nair, K Kowalski, M Jarrell, J Moreno, WA Shelton Chemical Physics Letters 641, 146-152, 2015 | 18 | 2015 |
| Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70 K Bhaskaran-Nair, K Kowalski, J Moreno, M Jarrell, WA Shelton The Journal of Chemical Physics 141 (7), 2014 | 18 | 2014 |
| Transcriptomic cell type structures in vivo neuronal activity across multiple timescales A Schneider, M Azabou, L McDougall-Vigier, DF Parks, S Ensley, ... Cell reports 42 (4), 2023 | 16 | 2023 |
| NWChem: Past, present, and future M Valiev, HJJ van Dam, Y Alexeev, J Anchell, V Anisimov, FW Aquino, ... J. Chem. Phys 152, 184102, 2020 | 16 | 2020 |
| Multireference coupled cluster study of the oxyallyl diradical D Šimsa, O Demel, K Bhaskaran-Nair, I Hubač, P Mach, J Pittner Chemical Physics 401, 203-207, 2012 | 16 | 2012 |
Karol KowalskiPacific Northwest National LaboratoryVerified email at pnnl.gov
