Výsledky vyhľadávania
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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