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Jiri Brabec
Jiri Brabec
J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences, Czech Republic
Verified email at jh-inst.cas.cz
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Cited by
Year
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
5422020
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
1872020
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
1052016
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
812017
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
702020
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
522019
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
522006
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
502015
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
502012
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
482021
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
422020
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
402018
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
352021
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
302012
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
262011
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
252012
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), 2012
242012
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
192022
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
182021
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
172019
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