| 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 | 66 | 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 | 53 | 2017 |
| 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 | 49 | 2006 |
| 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), 184102, 2020 | 48 | 2020 |
| 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), 171101, 2012 | 37 | 2012 |
| 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 | 34 | 2015 |
| Parallel implementation of multireference coupled-cluster theories based on the reference-level parallelism J Brabec, J Pittner, HJJ van Dam, E Aprà, K Kowalski Journal of chemical theory and computation 8 (2), 487-497, 2012 | 26 | 2012 |
| 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 | 25 | 2018 |
| 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), 124102, 2012 | 25 | 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 | 24 | 2011 |
| 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 | 22 | 2019 |
| 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 Aprŕ, HJJ van Dam, J Pittner, K Kowalski The Journal of chemical physics 137 (9), 094112, 2012 | 21 | 2012 |
| Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes J Brabec, K Bhaskaran-Nair, K Kowalski, J Pittner, HJJ van Dam Chemical Physics Letters 542, 128-133, 2012 | 13 | 2012 |
| 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 | 12 | 2014 |
| Nonlinear Optical Properties of Fluorescent Dyes Allow for Accurate Determination of Their Molecular Orientations in Phospholipid Membranes S Timr, J Brabec, A Bondar, T Ryba, M Zelezny, J Lazar, P Jungwirth The Journal of Physical Chemistry B 119, 9706–9716, 2015 | 10 | 2015 |
| Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory E Vecharynski, J Brabec, M Shao, N Govind, C Yang Computer Physics Communications 221, 42-52, 2017 | 9 | 2017 |
| Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method J Lang, J Brabec, M Saitow, J Pittner, F Neese, O Demel Physical Chemistry Chemical Physics 21 (9), 5022-5038, 2019 | 8 | 2019 |
| Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn (Salen) A Antalík, L Veis, J Brabec, O Demel, Ö Legeza, J Pittner The Journal of chemical physics 151 (8), 084112, 2019 | 7 | 2019 |
| Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory S Banik, L Ravichandran, J Brabec, I Hubač, K Kowalski, J Pittner The Journal of chemical physics 142 (11), 114106, 2015 | 7 | 2015 |
| 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 | 6 | 2017 |
Karol KowalskiPacific Northwest National LaboratoryVerified email at pnnl.gov
