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Pittner Jiří

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Records found: 18

0499044 - ÚFCH JH 2019 RIV CH eng J - Journal Article
Baig, Mirza Wasif - Jurkiewicz, Piotr - Cwiklik, Lukasz - Pittner, Jiří
Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study.
Molecules. Roč. 23, č. 7 (2018), č. článku 1707. ISSN 1420-3049
R&D Projects: GA ČR(CZ) GAP208/12/0559; GA ČR(CZ) GA18-26751S
Institutional Support: RVO:61388955
Keywords: water * simulation * vesicles * program * prodan * model * fluorescence
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 3.060, year: 2018
Pittner, Jiří
Permanent link: http://hdl.handle.net/11104/0291334

0442894 - ÚFCH JH 2016 RIV US eng J - Journal Article
Banik, Subrata - Ravichandran, Lalitha - Brabec, J. - Hubač, I. - Kowalski, K. - Pittner, Jiří
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory.
Journal of Chemical Physics. Roč. 142, č. 11 (2015), s. 114106. ISSN 0021-9606
R&D Projects: GA MŠk LH13117; GA ČR GAP208/11/2222
Institutional Support: RVO:61388955
Keywords: QUADRUPLY EXCITED CLUSTERS * QUASI-DEGENERATE STATES * DOUBLE-EXCITATION MODEL
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 2.894, year: 2015
Permanent link: http://hdl.handle.net/11104/0245696

0423992 - ÚFCH JH 2015 RIV US eng J - Journal Article
Barbatti, M. - Ruckenbauer, M. - Plasser, F. - Pittner, Jiří - Granucci, G. - Persico, M. - Lischka, H.
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics.
Wiley Interdisciplinary Reviews - Computational Molecular Science. Roč. 4, č. 1 (2014), s. 26-33. ISSN 1759-0876
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional Support: RVO:61388955
Keywords: Absorption and emission spectra * Excited-state energy * Multi reference configuration interactions
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 11.885, year: 2014
Permanent link: http://hdl.handle.net/11104/0230264

0488456 - ÚFCH JH 2019 RIV US eng J - Journal Article
Brabec, Jiří - Lang, Jakub - Saitow, M. - Pittner, Jiří - Neese, F. - Demel, Ondřej
Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 14, č. 3 (2018), s. 1370-1382. ISSN 1549-9618
R&D Projects: GA ČR GJ15-00058Y
Ga MŠk(CZ) LM2015070
Institutional Support: RVO:61388955
Keywords: MULTIREFERENCE PERTURBATION-THEORY * SINGLE-REFERENCE FORMALISM * ELECTRON CORRELATION METHODS
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 5.313, year: 2018
Demel, Ondřej
Permanent link: http://hdl.handle.net/11104/0283040

0464674 - ÚFCH JH 2017 RIV US eng J - Journal Article
Brabec, Jiří - Banik, Subrata - Kowalski, K. - Pittner, Jiří
Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods.
Journal of Chemical Physics. Roč. 145, č. 16 (2016), s. 164106. ISSN 0021-9606
R&D Projects: GA MŠk LH13117; GA ČR GAP208/11/2222
GA ČR(CZ) Ga15-00058Y
Institutional Support: RVO:61388955
Keywords: INCOMPLETE MODEL SPACES * BRILLOUIN-WIGNER * HILBERT-SPACE
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 2.965, year: 2016
Permanent link: http://hdl.handle.net/11104/0263479

0445764 - ÚFCH JH 2016 RIV US eng J - Journal Article
Demel, Ondřej - Pittner, Jiří
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 11, č. 7 (2015), s. 3104-3114. ISSN 1549-9618
R&D Projects: GA ČR GAP208/11/2222; GA ČR(CZ) GJ15-00058Y
Institutional Support: RVO:61388955
Keywords: ELECTRON CORRELATION METHODS * BRILLOUIN-WIGNER * CONFIGURATION-INTERACTION
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent link: http://hdl.handle.net/11104/0247818

0484086 - ÚFCH JH 2018 RIV GB eng J - Journal Article
Lang, Jakub - Švaňa, Matěj - Demel, Ondřej - Brabec, Jiří - Kedžuch, S. - Noga, J. - Kowalski, K. - Pittner, Jiří
A MRCC study of the isomerisation of cyclopropane.
Molecular Physics. Roč. 115, č. 21-22 (2017), s. 2743-2754. ISSN 0026-8976
R&D Projects: GA ČR GJ15-00058Y; GA ČR GA16-12052S
Ga MŠk(CZ) LM2015070
Institutional Support: RVO:61388955
Keywords: Coupled cluster * LPNO, trimethylene * universal state selective * multireference
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 1.704, year: 2017
Permanent link: http://hdl.handle.net/11104/0279280

0494028 - ÚOCHB 2019 RIV DE eng J - Journal Article
Nachtigallová, Dana - Antalík, Andrej - Lo, Rabindranath - Sedlák, Robert - Manna, Debashree - Tuček, J. - Ugolotti, J. - Veis, Libor - Legeza, Ö. - Pittner, Jiří - Zbořil, R. - Hobza, Pavel
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.
Chemistry - A European Journal. Roč. 24, č. 51 (2018), s. 13413-13417. ISSN 0947-6539
R&D Projects: GA MŠk(CZ) LM2015073; GA ČR(CZ) GA16-16959S; GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GA18-24563S
Institutional Support: RVO:61388963 ; RVO:61388955
Keywords: density functional calculations * iron * magnetism * Mössbauer spectroscopy * SQUID measurements
Subject RIV: CF - Physical & Theoretical Chemistry; CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 5.160, year: 2018
Zbořil, R.
- Hobza, Pavel
Permanent link: http://hdl.handle.net/11104/0287272

0484085 - ÚFCH JH 2018 RIV US eng J - Journal Article
Pederzoli, Marek - Pittner, Jiří
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene.
Journal of Chemical Physics. Roč. 146, č. 11 (2017), č. článku 114101. ISSN 0021-9606
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional Support: RVO:61388955
Keywords: configuration-interaction method * potential-energy surfaces * excited-state dynamics * photodissociation dynamics * electronic states * quantum dynamics
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 2.843, year: 2017
Permanent link: http://hdl.handle.net/11104/0279279

0431078 - ÚFCH JH 2015 RIV NL eng J - Journal Article
Pederzoli, Marek - Sobek, Lukáš - Brabec, Jiří - Kowalski, K. - Cwiklik, Lukasz - Pittner, Jiří
Fluorescence of PRODAN in water: A computational QM/MM MD study.
Chemical Physics Letters. Roč. 597, MAR 2014 (2014), s. 57-62. ISSN 0009-2614
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional Support: RVO:61388955
Keywords: Emission spectroscopy * Excited states * Molecular dynamics
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 1.897, year: 2014
Permanent link: http://hdl.handle.net/11104/0235712

0436032 - ÚFCH JH 2015 RIV US eng J - Journal Article
Plasser, F. - Crespo-Otero, R. - Pederzoli, Marek - Pittner, Jiří - Lischka, H. - Barbatti, M.
Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.
Journal of Chemical Theory and Computation. Roč. 10, č. 4 (2014), s. 1395-1405. ISSN 1549-9618
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional Support: RVO:61388955
Keywords: density-functional theory * resolved photoelectron spectroscopy * nonadiabatic molecular dynamics
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 5.498, year: 2014
Permanent link: http://hdl.handle.net/11104/0239856

0431248 - ÚFCH JH 2015 RIV US eng J - Journal Article
Veis, Libor - Pittner, Jiří
Adiabatic state preparation study of methylene.
Journal of Chemical Physics. Roč. 140, č. 21 (2014), 214111. ISSN 0021-9606
R&D Projects: GA ČR GA203/08/0626
Institutional Support: RVO:61388955
Keywords: Quantum computers * Quantum chemistry * Quantum electronics
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 2.952, year: 2014
Permanent link: http://hdl.handle.net/11104/0235822

0484081 - ÚFCH JH 2018 US eng J - Journal Article
Veis, Libor - Antalík, Andrej - Brabec, Jiří - Neese, F. - Legeza, Ö. - Pittner, Jiří
Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.
Journal of Physical Chemistry Letters. Roč. 8, č. 1 (2017), s. 291-291. ISSN 1948-7185
Institutional Support: RVO:61388955
Keywords: correction * coupled cluster method * Matrix Product State Wave Functions
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 8.709, year: 2017
Permanent link: http://hdl.handle.net/11104/0279277

0472525 - ÚFCH JH 2017 RIV US eng J - Journal Article
Veis, Libor - Antalík, Andrej - Brabec, Jiří - Neese, F. - Legeza, Ö. - Pittner, Jiří
Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.
Journal of Physical Chemistry Letters. Roč. 7, č. 20 (2016), s. 4072-4078. ISSN 1948-7185
R&D Projects: GA ČR GA16-12052S
Institutional Support: RVO:61388955
Keywords: quantum renormalization-groups * multireference configuration-interaction * perturbation-theory
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 9.353, year: 2016
Permanent link: http://hdl.handle.net/11104/0269819

0427801 - ÚFCH JH 2015 RIV US eng M - Monograph chapter
Veis, Libor - Pittner, Jiří
Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations.
Quantum Information and Computation for Chemistry. Hoboken: John Wiley, 2014 - (Kais, S.), s. 107-135. Advances in Chemical Physics, Vol. 154. ISBN 978-1-118-49566-7
R&D Projects: GA ČR GA203/08/0626
Institutional Support: RVO:61388955
Keywords: full configuration interaction (FCI) calculations * nonrelativistic molecular hamiltonians * quantum computing
Subject RIV: CF - Physical & Theoretical Chemistry
Permanent link: http://hdl.handle.net/11104/0233276

0460054 - ÚFCH JH 2017 RIV US eng J - Journal Article
Veis, Libor - Višňák, Jakub - Nishizawa, H. - Nakai, H. - Pittner, Jiří
Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study.
International Journal of Quantum Chemistry. Roč. 116, č. 18 (2016), s. 1328-1336. ISSN 0020-7608
R&D Projects: GA ČR GA203/08/0626
Institutional Support: RVO:61388955
Keywords: Born-Oppenheimer approximation * nuclear orbital plus molecular orbital method * phase estimation
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 2.920, year: 2016
Permanent link: http://hdl.handle.net/11104/0260196

0495139 - ÚFCH JH 2019 RIV CZ cze J - Journal Article
Veis, Libor - Brandejs, J. - Pittner, Jiří
Silně korelované systémy a metoda renormalizační grupy matice hustoty v kvantové chemii.
[Strongly Correlated Systems and the Method of the Renormalization Group Matrix in Quantum Chemistry.]
Chemické listy. Roč. 112, č. 10 (2018), s. 655-666. ISSN 0009-2770
R&D Projects: GA ČR GA16-12052S; GA ČR(CZ) GA18-24563S; GA ČR(CZ) GJ18-18940Y; GA MŠk(CZ) LTAUSA17033
Institutional Support: RVO:61388955
Keywords: quantum chemistry * correlation * DMRG
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 0.311, year: 2018

Veis, Libor Pittner, Jiří
Permanent link: http://hdl.handle.net/11104/0288155

0489863 - ÚFCH JH 2019 RIV US eng J - Journal Article
Veis, Libor - Antalík, Andrej - Legeza, Ö. - Alavi, A. - Pittner, Jiří
The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies.
Journal of Chemical Theory and Computation. Roč. 14, č. 5 (2018), s. 2439-2445. ISSN 1549-9618
R&D Projects: GA ČR GA16-12052S; GA MŠk(CZ) LTAUSA17033
Ga MŠk(CZ) LM2015070; AV ČR(CZ) MTA-16-05
Bilaterální spolupráce
Institutional Support: RVO:61388955
Keywords: MATRIX RENORMALIZATION-GROUP * SINGLE-REFERENCE FORMALISM * GROUND-STATE TRIPLET
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 5.313, year: 2018

Veis, Libor Antalík, Andrej
- Legeza, Ö.
- Alavi, A.
- Pittner, Jiří
Permanent link: http://hdl.handle.net/11104/0284183