| 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 | 528 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 187 | 2020 |
| Coupled cluster method with single and double excitations tailored by matrix product state wave functions L Veis, A Antalík, J Brabec, F Neese, O Legeza, J Pittner The journal of physical chemistry letters 7 (20), 4072-4078, 2016 | 104 | 2016 |
| Chelation and stabilization of berkelium in oxidation state +IV G J.-P. Deblonde, M Sturzbecher-Hoehne, PB Rupert, DD An, MC Illy, ... Nature Chemistry, 2017 | 81 | 2017 |
| On-surface synthesis and characterization of [7] triangulene quantum ring J Su, W Fan, P Mutombo, X Peng, S Song, M Ondráček, P Golub, ... Nano Letters 21 (1), 861-867, 2020 | 69 | 2020 |
| The Singlet− Triplet Gap in Trimethylenmethane and the Ring-Opening of Methylenecyclopropane: A Multireference Brillouin− Wigner Coupled Cluster Study J Brabec, J Pittner The Journal of Physical Chemistry A 110 (41), 11765-11769, 2006 | 52 | 2006 |
| Numerical and theoretical aspects of the DMRG-TCC method exemplified by the nitrogen dimer FM Faulstich, M Máté, A Laestadius, MA Csirik, L Veis, A Antalik, J Brabec, ... Journal of chemical theory and computation 15 (4), 2206-2220, 2019 | 51 | 2019 |
| Efficient algorithms for estimating the absorption spectrum within linear response TDDFT J Brabec, L Lin, M Shao, N Govind, C Yang, Y Saad, EG Ng Journal of chemical theory and computation 11 (11), 5197-5208, 2015 | 50 | 2015 |
| 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 | 50 | 2012 |
| Massively parallel quantum chemical density matrix renormalization group method J Brabec, J Brandejs, K Kowalski, S Xantheas, Ö Legeza, L Veis Journal of Computational Chemistry 42 (8), 534-544, 2021 | 45 | 2021 |
| Unravelling the open-shell character of peripentacene on Au (111) A Sánchez-Grande, JI Urgel, L Veis, S Edalatmanesh, J Santos, ... The Journal of Physical Chemistry Letters 12 (1), 330-336, 2020 | 41 | 2020 |
| Domain-based local pair natural orbital version of Mukherjee’s state-specific coupled cluster method J Brabec, J Lang, M Saitow, J Pittner, F Neese, O Demel Journal of chemical theory and computation 14 (3), 1370-1382, 2018 | 39 | 2018 |
| On-surface strain-driven synthesis of nonalternant non-benzenoid aromatic compounds containing four-to eight-membered rings B Mallada, B de la Torre, JI Mendieta-Moreno, D Nachtigallová, A Matěj, ... Journal of the American Chemical Society 143 (36), 14694-14702, 2021 | 33 | 2021 |
| Parallel implementation of multireference coupled-cluster theories based on the reference-level parallelism J Brabec, J Pittner, HJJ van Dam, E Apra, K Kowalski Journal of Chemical Theory and Computation 8 (2), 487-497, 2012 | 30 | 2012 |
| Massively parallel implementation of the multireference Brillouin–Wigner CCSD method J Brabec, S Krishnamoorthy, HJJ van Dam, K Kowalski, J Pittner Chemical Physics Letters 514 (4-6), 347-351, 2011 | 26 | 2011 |
| Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations J Brabec, HJJ van Dam, J Pittner, K Kowalski The Journal of Chemical Physics 136 (12), 2012 | 25 | 2012 |
| 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 | 24 | 2012 |
| Interplay between π-conjugation and exchange magnetism in one-dimensional porphyrinoid polymers K Biswas, M Urbani, A Sánchez-Grande, D Soler-Polo, K Lauwaet, ... Journal of the American Chemical Society 144 (28), 12725-12731, 2022 | 19 | 2022 |
| Machine learning-assisted selection of active spaces for strongly correlated transition metal systems P Golub, A Antalik, L Veis, J Brabec Journal of Chemical Theory and Computation 17 (10), 6053-6072, 2021 | 18 | 2021 |
| Fluorescence of PRODAN in water: A computational QM/MM MD study M Pederzoli, L Sobek, J Brabec, K Kowalski, L Cwiklik, J Pittner Chemical Physics Letters 597, 57-62, 2014 | 17 | 2014 |
Karol KowalskiPacific Northwest National LaboratoryGeverifieerd e-mailadres voor pnnl.gov
