Jiri Brabec
Jiri Brabec
J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences, Czech Republic
Verified email at jh-inst.cas.cz
Title
Cited by
Cited by
Year
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
662016
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
532017
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
492006
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
482020
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
372012
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
342015
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
262012
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
252018
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
252012
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
242011
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
222019
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
212012
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
132012
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
122014
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
102015
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
92017
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
82019
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
72019
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
72015
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
62017
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