Search results
- 1.0524285 - ÚFCH JH 2021 RIV US eng J - Journal Article
Apra, E. - Bylaska, E. J. - de Jong, W. A. - Govind, N. - Kowalski, K. - Straatsma, T. P. - Valiev, M. - van Dam, H. J. J. - Alexeev, Y. - Anchell, J. - Anisimov, V. - Aquino, F. W. - Atta-Fyn, R. - Autschbach, J. - Bauman, N. P. - Becca, J. C. - Bernholdt, D. E. - Bhaskaran-Neir, K. - Bogatko, S. - Borowski, P. - Boschen, J. - Brabec, Jiří - Bruner, A. - Cauët, E. - Chen, Y. - Chuev, G. N. - Cramer, C. J. - Daily, J. - Deegan, M. J. O. - Dunning, Jr., T. H. - Dupuis, M. - Dyall, K. G. - Fann, G. I. - Fischer, S. A. - Fonari, A. - Früchtl, H. - Gagliardi, L. - Garza, J. - Gawande, N. - Ghosh, S. - Glaesemann, K. - Götz, A. W. - Hammond, J. - Helms, V. - Hermes, E. D. - Hirao, K. - Hirata, S. - Jacquelin, M. - Jensen, L. - Johnson, B. G. - Jónsson, H. - Kendall, R. A. - Klemm, M. - Kobayashi, R. - Konkov, V. - Krishnamoorthy, S. - Krishnan, M. - Lin, Z. - Lins, R. D. - Littlefield, R. J. - Logsdail, A. J. - Lopata, K. - Ma, W. - Marenich, A. V. - del Campo, J. M. - Mejía-Rodríguez, D. - Moore, J. E. - Mullin, J. M. - Nakajima, T. - Nascimento, D. R. - Nichols, J. A. - Nichols, J. P. - Nieplocha, J. - Otero-de-la-Roza, A. - Palmer, B. - Panyala, A. - Pirojsirikul, T. - Peng, B. - Peverati, R. - Pittner, Jiří - Pollack, L. - Richard, R. M. - Sadayappan, P. - Schatz, G. C. - Shelton, W. A. - Silverstein, D. W. - Smith, D. M. A. - Soares, T. A. - Song, D. - Swart, M. - Taylor, H. L. - Thomas, G. S. - Tipparaju, V. - Truhlar, D. G. - Tsemekhman, K. - Van Voorhis, T. - Vázguez-Mayagoitia, Á. - Verma, P. - Villa, O. - Vishnu, A. - Vogiatzis, K. D. - Wang, D. - Weare, D. - Williamson, M. J. - Windus, T. L. - Woliński, K. - Wong, A. T. - Wu, Q. - Yang, C. - Zacharias, M. - Zhang, Z. - Zhao, Y. - Harrison, R. J.
NWChem: Past, present, and future.
Journal of Chemical Physics. Roč. 152, č. 18 (2020), č. článku 184102. ISSN 0021-9606. E-ISSN 1089-7690
Institutional support: RVO:61388955
Keywords : Quantum mechanical/molecular mechanical calculations * Excitation energies * Time dependent density functional theory
OECD category: Physical chemistry
Impact factor: 3.488, year: 2020
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0308656File Download Size Commentary Version Access 0524285.pdf 2 3.5 MB open access Publisher’s postprint open-access - 2.0521856 - ÚOCHB 2021 RIV DE eng J - Journal Article
Presti, D. - Kadlec, Jan - Truhlar, D. G. - Gagliardi, L.
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies.
Theoretical Chemistry Accounts. Roč. 139, č. 2 (2020), č. článku 30. ISSN 1432-881X. E-ISSN 1432-2234
Institutional support: RVO:61388963
Keywords : excitation energies * bond energies * benchmark * MC-PDFT * pair-density * on-top pair-density functionals
OECD category: Physical chemistry
Impact factor: 1.702, year: 2020
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s00214-019-2539-6
Permanent Link: http://hdl.handle.net/11104/0306408 - 3.0392204 - ÚOCHB 2014 RIV US eng J - Journal Article
Sauer, S. P. A. - Špirko, Vladimír
Effective potential energy curves of the ground electronic state of CH+.
Journal of Chemical Physics. Roč. 138, č. 2 (2013), 024315/1-024315/9. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT(CZ) LH11022
Institutional support: RVO:61388963
Keywords : diatomic-molecules * excitation-energies * transition moments * spectroscopic analysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.122, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221145 - 4.0353916 - ÚOCHB 2011 RIV SG eng J - Journal Article
Lukeš, V. - Šolc, R. - Barbatti, M. - Lischka, Hans - Kauffmann, H. F.
Torsional Potentials and Fulldimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians.
Journal of Theoretical & Computational Chemistry. Roč. 9, č. 1 (2010), s. 249-263. ISSN 0219-6336. E-ISSN 1793-6888
Institutional research plan: CEZ:AV0Z40550506
Keywords : density functional theory * poly(para-phenylene vinylene) * excitation-energies * excited-states * dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.800, year: 2010
Permanent Link: http://hdl.handle.net/11104/0006247 - 5.0044327 - ÚFCH JH 2007 RIV US eng J - Journal Article
Brabec, J. - Pittner, Jiří
The singlet-triplet gap in trimethylenmethane and the ring-opening of methylenecyclopropane: A multireference Brillouin-Wigner coupled cluster study.
[Singlet-triplet štěpení v trimethylenmethanu a otevírání cyklu methylencyklopropanu: Studie multireferenční Brillouin-Wignerovou metodou vázaných klastrů.]
Journal of Physical Chemistry A. Roč. 110, č. 41 (2006), s. 11765-11769. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/04/0425; GA AV ČR IAA4040401; GA AV ČR 1ET400400413; GA MŠMT OC D23.001; GA AV ČR KSK4040110
Institutional research plan: CEZ:AV0Z40400503
Keywords : size-extensivity correction * perturbation-theory * configuration-interaction * excitation-energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.047, year: 2006
Permanent Link: http://hdl.handle.net/11104/0003723 - 6.0001162 - ÚFCH JH 2006 RIV NL eng J - Journal Article
Srnec, Martin - Zahradník, Rudolf
Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study.
[Diatomy AB (A = Be, Mg; B = O, S) a jejich oligomery: Teoretická studie.]
Chemical Physics Letters. Roč. 407, 4-6 (2005), s. 283-288. ISSN 0009-2614. E-ISSN 1873-4448
Institutional research plan: CEZ:AV0Z40400503
Keywords : cadmium-sulfide clusters * lying electronic states * excitation-energies * photoelectron spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.438, year: 2005
Permanent Link: http://hdl.handle.net/11104/0003005