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Názov Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules Aut.údaje Šimon Budzák, Giovanni Scalmani, Denis Jacquemin Autor Budzák Šimon 1982- (40%) UMBFP08 - Katedra chémie
Spoluautori Scalmani Giovanni (20%)
Jacquemin Denis (40%)
Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 13, no. 12 (2017), pp. 6237-6252. - Washington : The American Chemical Society, 2017 Kľúč.slová excitované stavy predpovede geometrií metódy spriahnutých klastrov CASPT2 Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 41443 Kategória ohlasu MARSILI, Emanuele - PRLJ, Antonio - CURCHOD, Basile F. E. Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. In Physical chemistry chemical physics. ISSN 1463-9076, 2021, vol. 23, no. 23, pp. 12945-12949.
CAYLAK, Onur - BAUMEIER, Bjorn. Excited-state geometry optimization of small molecules with many-body green's functions theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 2, pp. 879-888.
KRETZ, Bernhard - EGGER, David A. Accurate molecular geometries in complex excited-state potential energy surfaces from time-dependent density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 1, pp. 357-366.
GROTJAHN, Robin - LAUTER, Gregor J. - HAASLER, Matthias - KAUPP, Martin. Evaluation of local hybrid functionals for electric properties : dipole moments and static and dynamic polarizabilities. In Journal of physical chemistry A. ISSN 1089-5639, 2020, vol. 124, no. 40, pp. 8346-8358.
GROTJAHN, Robin - KAUPP, Martin. Validation of local hybrid functionals for excited states : structures, fluorescence, phosphorescence, and vibronic spectra. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 9, pp. 5821-5834.
VIKRAMADITYA, Talapunur - LIN, Shiang-Tai. Accurate prediction of vertical emission from excited-state tuning of range-separated density functional theory. In Journal of physical chemistry C. ISSN 1932-7447, 2020, vol. 124, no. 33, pp. 17964-17970.
LI YUAN-YUAN - HU ZHU-BIN - SUN HAI-TAO - SUN ZHEN-RONG. Density functional theory studies on the excited-state properties of Bilirubin molecule. In Acta physica Sinica. ISSN 1000-3290, 2020, vol. 69, no. 16, pp. [1-8].
PARK, Jae Woo - AL-SAADON, Rachael - MACLEOD, Matthew K. - SHIOZAKI, Toru - VLAISAVLJEVICH, Bess. Multireference electron correlation methods : journeys along potential energy surfaces. In Chemical reviews. ISSN 0009-2665, 2020, vol. 120, no. 13, pp. 5878-5909.
SCOTT, Thais R. - HERMES, Matthew R. - SAND, Andrew M. - OAKLEY, Meagan S. - TRUHLAR, Donald G. - GAGLIARDI, Laura. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 1.
WANG, Jun - DURBEEJ, Bo. How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? In Journal of computational chemistry. ISSN 0192-8651, 2020, vol. 41, no. 18, pp. 1718-1729.
FANG, Changfeng - DURBEEJ, Bo. Calculation of free-energy barriers with TD-DFT : a case study on excited-state proton transfer in indigo. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 40, pp. 8485-8495.
GROTJAHN, Robin - FURCHE, Filipp - KAUPP, Martin. Development and implementation of excited-state gradients for local hybrid functionals. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 10, pp. 5508-5522.
DASH, Monika - FELDT, Jonas - MORONI, Saverio - SCEMAMA, Anthony - FILIPPI, Claudia. Excited states with selected configuration interaction-quantum Monte Carlo : chemically accurate excitation energies and geometries. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 9, pp. 4896-4906.
CHATTOPADHYAY, Sudip. Simplified treatment of electronic structures of the lowest singlet and triplet states of didehydropyrazines. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 28, pp. 5980-5994.
SCOTT, Thais - NIEMAN, Reed - LUXON, Adam - ZHANG, Boyi - LISCHKA, Hans - GAGLIARDI, Laura - PARISH, Carol A. A multireference ab initio study of the diradical isomers of pyrazine. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 10, pp. 2049-2057.
BIJINA, Padinjare Veetil - SURESH, Cherumuttathu H. Hidden dicarbene nature of acetylenes and captodative bonding on carbon. In ChemPhysChem. ISSN 1439-4235, 2018, vol. 19, no. 23, pp. 3266-3272.
BICZYSKO, Malgorzata - KRUPA, Justyna - WIERZEJEWSKA, Maria. Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light. In Faraday discussions. ISSN 1359-6640, 2018, vol. 212, pp. 421-441.
ROBINSON, David. Comparison of the transition dipole moments calculated by TDDFT with high level wave function theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 10, pp. 5303-5309.
MESTER, David - NAGY, Peter R. - KALLAY, Mihaly. Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 148, no. 9, pp. [1-17].
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Názov Anisotropic dipole polarizabilities and quadrupole moments of openshell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems Aut.údaje Miroslav Medveď, P. W. Fowler, J. M. Hutson Preklad názvu podnázvu : Anizotropické dipólové polarizovateľnosti a kvadrupólové momenty atómov a iónov s otvorenými elektrónovými vrstvami Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Spoluautori Fowler P. W.
Hutson J. M.
Zdroj.dok. Molecular Physics. Vol. 98, no. 7 (2000), pp. 453-463. - Abingdon : Taylor & Francis Group, 2000 Poznámka Res. angl., tab., bibliogr. odkazy: s. 463 Kľúč.slová polarizovateľnosť kvadrupólový moment metódy CASSCF a CASPT2 Systematika 54 Kategória publikačnej činnosti ADC Kategória ohlasu PABST, Stefan - SYTCHEVA, Arina - MOULET, Antoine et al. Theory of attosecond transient-absorption spectroscopy of krypton for overlapping pump and probe pulses. In Physical review A. ISSN 1050-2947, 2012, vol. 86, no. 6, article no. 063411.
MASTALERZ, R. - ZEHNDER, O. - REIHER, M. - MERKT, F. Spin-orbit coupling and potential energy functions of Ar-2(+) and Kr-2(+) by high-resolution photoelectron spectroscopy and ab initio quantum chemistry. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 10, pp. 3671-3685.
STOECKLIN, Thierry - BUSSERY-HONVAULT, Beatrice - HONVAULT, Pascal - DAYOU, F. Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X-2 Pi)> OX + H(S-2) reactions where X = O(P-3), S(P-3) or N(S-4). In Computational and theorectical chemistry. ISSN 2210-271X, 2012, vol. 990, pp. 39-46.
KANG, Young-Gu - KIM, Hyung-Jun - PARK, Hong-Gyu et al. Tin dioxide inorganic nanolevel films with different liquid crystal molecular orientations for application in liquid crystal displays (LCDs). In Journal of materials chemistry. ISSN 0959-9428, 2012, vol. 22, no. 31, pp. 15969-15975.
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LARA, Manuel - DAYOU, F. - LAUNAY, J. M. Reaching the cold regime : S(D-1)+H-2 and the role of long-range interactions in open shell reactive collisions. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 18, pp. 8359-8370.
KANG, Young-Gu - PARK, Hong-Gyu - KIM, Hyung-Jun et al. Superior optical properties of homogeneous liquid crystal alignment on a tin (IV) oxide surface sequentially modulated via ion beam irradiation. In Optics express. ISSN 1094-4087, 2010, vol. 18, no. 21, pp. 21594-21602.
BUCHACHENKO, Alexei A. - WRIGHT, Timothy G. - LEE, Edmond P.F. - VIEHLAND, Larry A. Interaction potentials, spectroscopy, and transport properties of the Br+-RG systems (RG = He-Ar). In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 52, pp. 14431-14438.
GARAND, Etienne - BUCHACHENKO, Alexei A. - YACOVITCH, Tara I. et al. Study of KrO- and KrO via slow photoelectron velocity-map imaging spectroscopy and ab initio calculations. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 52, pp. 14439-14446.
LIM, Ji-Hun - OH, Byeong-Yun - LEE, Won-Kyu et al. Selective liquid crystal molecule orientation on ion beam irradiated tantalum oxide ultrathin films. In Applied physics letters. ISSN 0003-6951, 2009, vol. 95, no. 12, article no. 123503.
BYTAUTAS, Laimutis - RUEDENBERG, Klaus. Ab initio potential energy curve of F-2. IV. Transition from the covalent to the van der Waals region : competition between multipolar and correlation forces. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 130, no. 20, article no. 204101.
ZATSARINNY, O. - BARTSCHAT, K. - MITROY, J. - ZHANG, J.Y. Multipole polarizabilities and long-range interactions of the fluorine atom. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 130, no. 12, article no. 124310.
ROSE, R.A. - ORR-EWING, A.J. - YANG, C.-H. et al. Photodissociation dynamics of the A (2)Sigma(+) state of SH and SD radicals. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 130, no. 3, article no. 034307.
ZATSARINNY, O. - BARTSCHAT, K. - ZHANG, J.Y. - MITROY, J. Long-range interactions of the chlorine atom. In Molecular physics. ISSN 0026-8976, 2009, vol. 107, no. 22, pp. 2387-2393.
ZEHNDER, O. - MERKT, F. The low-lying electronic states of ArXe(+) and their potential energy functions. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 1, article no. 014306.
KLEIMENOV, E. - PITICCO, L. - MERKT, F. Spectroscopic characterization and potential energy functions of the six low-lying electronic states of ArKr+. In Molecular physics. ISSN 0026-8976, 2008, vol. 106, no. 15, pp. 1835-1846.
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JANSSEN, Liesbeth M.C. - VAN DER LOO, Mark P.J. - GROENENBOOM, Gerrit C. et al. Photodissociation of vibrationally excited SH and SD radicals at 288 and 291 nm : the S(D-1(2)) channel. In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 126, no. 9, article no. 094304.
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RODE, J.E. - KLOS, J. - RAJCHEL, L. et al. Interactions in open-shell clusters : Ab initio study of pre-reactive complex O(P-3)+HCl. In Journal of physical chemistry A. ISSN 1089-5639, 2005, vol. 109, no. 50, pp. 11484-11494.
KLOS, J. Anisotropic dipole polarizability of transition metal atoms : Sc((2)D), Ti((3)F,(3)P), V((4)F,(4)P,(6)D), Ni((3)F) and ions: Sc(2+)((2)D), Ti(2+)((3)F,(3)P). In Journal of chemical physics. ISSN 0021-9606, 2005, vol. 123, no. 2, article no. 024308.
WUEST, A. - MERKT, F. Potential energy curves of diatomic molecular ions from high-resolution photoelectron spectroscopy. III. The low-lying ungerade states of Kr-2(+). In Molecular physics. ISSN 0026-8976, 2005, vol. 103, no. 9, pp. 1285-1300.
LUPINETTI, C. - THAKKAR, A.J. Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar : coupled cluster calculations. In Journal of chemical physics. ISSN 0021-9606, 2005, vol. 122, no. 4, article no. 044301.
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LENZER, T. - YOURSHAW, I. - FURLANETTO, M.R. et al. Characterization of ArnCl(-) clusters (n=2-15) using zero electron kinetic energy and partially discriminated threshold photodetachment spectroscopy. In Journal of chemical physics. ISSN 0021-9606, 2001, vol. 115, no. 8, pp. 3578-3589.
LEE, Myung Won - MEUWLY, Markus. Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices. In Faraday discussions. ISSN 1359-6640, 2014, vol. 168, pp. 205-222.
MOLLET, Sandro - MERKT, Frederic. The X+ (2)Pi(g), A(+) (2)Pi(u), B+ (2)Delta(u), and a(+) (4)Sigma(-)(u) electronic states of Cl-2(+) studied by high-resolution photoelectron spectroscopy. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 3, article no. 034302.
PABST, Stefan. Atomic and molecular dynamics triggered by ultrashort light pulses on the atto- to picosecond time scale. In European physical journal-special topics. ISSN 1951-6355, 2013, vol. 221, no. 1, pp. 1-71.
LEPERS, Maxence - BUSSERY-HONVAULT, Beatrice - DULIEU, Olivier. Long-range interactions in the ozone molecule : spectroscopic and dynamical points of view. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 23, article no. 234305.
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Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný