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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].
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
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Názov First hyperpolarizabilities of polymethineimine with long-range corrected functionals Súbež.n. Prvé hyperpolarizovateľnosti polymetínimínu s funkcionálmi korigovanými na sily ďalekého dosahu Aut.údaje Denis Jacquemin ... [et al.] Autor Jacquemin Denis (20%%)
Ďalší autori Perpéte Eric A. (Autor) (15%%)
Medveď Miroslav 1971- (Autor) (15%%) UMBFP08 - Katedra chémie
Scalmani Giovanni (Autor) (10%%)
Frisch Michael J. (Autor) (10%%)
Kobayashi Rika (Autor) (10%%)
Adamo Carlo (Autor) (20%%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 126, no. 19 (2007), pp. 191108. - New York : American Institute of Physics, 2007 Poznámka Bibl. Kľúč.slová hyperpolarizovateľnosť DFT metóda polymetínimín hyperpolarizability DFT method polymethineimine Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 7013 Kategória ohlasu MENDES, P.J. - SILVA, T.J.L. - GARCIA, M.H. et al. Switchable nonlinear optical properties of η 5- monocyclopentadienylmetal complexes : a DFT approach. In Journal of chemical information and modeling. ISSN 1549-9596, 2012, vol. 52, no. 8, pp. 1970-1983.
DERRAR, S.N. - SEKKAL-RAHAL, M. - GUEMRA, K. - DERREUMAUX, P. Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics. In International journal of quantum chemistry. ISSN 0020-7608, 2012, vol. 112, no. 15, pp. 2735-2742.
ZENG, Q. - LIU, L. - ZHU, W. - YANG, M. Local and nonlocal contributions to molecular first-order hyperpolarizability : a Hirshfeld partitioning analysis. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 22, article no. 224304.
CASTET, F. - CHAMPAGNE, B. Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 6, pp. 2044-2052.
KARAMANIS, P. - POUCHAN, C. Fullerene-C 60 in contact with alkali metal clusters : prototype nano-objects of enhanced first hyperpolarizabilities. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 21, pp. 11808-11819.
CHAMPAGNE, B. - GUTHMULLER, J. - PERREAULT, F. - SOLDERA, A. Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 13, pp. 7552-7560.
LI, X.-J. - SUN, S.-L. - MA, N.-N. et al. Theoretical investigations on electronic spectra and the redox-switchable second-order nonlinear optical responses of rhodium(I)-9,10-phenanthrenediimine complexes. In Journal of molecular graphics and modelling. ISSN 1093-3263, 2012, vol. 33, pp. 19-25.
FUKUI, H. - INOUE, Y. - KISHI, R. et al. Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 523, pp. 60-64.
MA, N. - LIU, C. - QIU, Y. et al. Theoretical investigation on redox-switchable second-order nonlinear optical responses of push-pull Cp*CoEt 2C 2B 4H 3-expanded (metallo)porphyrins. In Journal of computational chemistry. ISSN 0192-8651, 2012, vol. 33, no. 2, pp. 211-219.
TORRENT-SUCARRAT, M. - ANGLADA, J.M. - LUIS, J.M. Evaluation of the nonlinear optical properties for annulenes with Hückel and Möbius topologies. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 12, pp. 3935-3943.
WANG, J.-P. - GUAN, W. - YAN, L.-K. - SU, Z.-M. DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [Cpn*Mo 6O 19-n] (2- n)- (n=1 or 2): Revealing bonding features of Cp *-Mo. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 976, no. 1-3, pp. 1-7.
KIRTMAN, B. - LACIVITA, V. - DOVESI, R. - REIS, H. Electric field polarization in conventional density functional theory : from quasilinear to two-dimensional and three-dimensional extended systems. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 15, article no. 154101.
LU, S.-I. - CHIU, C.-C. - WANG, Y.-F. Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent : comparison to experiment. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 13, article no. 134104.
MACHADO, A.E.D.A. - SOUZA, L.A.D. - DOS SANTOS, H.F. - ALMEIDA, W.B.D. Donor-acceptor diethynylsilane oligomers : a second-order nonlinear optical material. In Journal of polymer science. Part B: Polymer physics. ISSN 0887-6266, 2011, vol. 49, no. 19, pp. 1410-1419.
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MIKOŁAJCZYK, M.M. - ZALEŚNY, R. - CZYZNIKOWSKA, Z. et al. Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes. In Journal of molecular modeling. ISSN 1610-2940, 2011, vol. 17, no. 9, pp. 2143-2149.
KARAMANIS, P. - MARCHAL, R. - CARBONNIÉRE, P. - POUCHAN, C. Doping-enhanced hyperpolarizabilities of silicon clusters : a global ab initio and density functional theory study of Si 10 (Li, Na, K) n (n 1, 2) clusters. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 4, article no. 044511.
LIU, Z.-B. - ZHOU, Z.-J. - LI, Z.-R. et al. What is the role of defects in single-walled carbon nanotubes for nonlinear optical property? In Journal of materials chemistry. ISSN 0959-9428, 2011, vol. 21, no. 24, pp. 8905-8910.
ALIPOUR, M. - MOHAJERI, A. On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides. In Molecular physics. ISSN 0026-8976, 2011, vol. 109, no. 11, pp. 1439-1452.
FAN, M. - SUN, S.-L. - QIU, Y.-Q. et al. DFT study on the second-order nonlinear optical property of 12-vertex close-carborane derivatives. In International journal of quantum chemistry. ISSN 0020-7608, 2011, vol. 111, no. 5, pp. 1039-1047.
DE WERGIFOSSE, M. - CHAMPAGNE, B. Electron correlation effects on the first hyperpolarizability of push-pull-π-conjugated systems. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 7, article no. 074113.
ZAWADA, A. - KACZMAREK-KȨDZIERA, A. - BARTKOWIAK, W. Assessment of DFT functionals for the calculation of interaction-induced electric properties of molecular complexes. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 503, no. 1-3, pp. 39-44.
KARAMANIS, P. - POUCHAN, C. - WEATHERFORD, C. A. - GUTSEV, G. L. Evolution of properties in prolate (GaAs) n clusters. In Journal of physical chemistry C. ISSN 1932-7447, 2011, vol. 115, no. 1, pp. 97-107.
ZALEŚNY, R. - BULIK, I.W. - BARTKOWIAK, W. et al. Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 133, no. 24, article no. 244308.
MISRA, R. - SHARMA, R. - BHATTACHARYYA, S.P. Exploring NLO response of 9,10-donor-acceptor substituted bichromophoric anthracene derivatives. In Journal of computational methods in sciences and engineering. ISSN 1472-7978, 2010, vol. 10, no. 3-6, pp. 149-164.
BURKE, L.A. - HEIRTZLER, F. Spectroscopic and photophysical properties of dicopper(I) metallocyclophanes. In International journal of quantum chemistry. ISSN 0020-7608, 2010, vol. 110, no. 15, pp. 3061-3071.
XENIDES, D. - KARAMANIS, P. - POUCHAN, C. A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry : test case the SimGen (m + n = 7, n = 0-7) clusters. In Chemical physics letters. ISSN 0009-2614, 2010, vol. 498, no. 1-3, pp. 134-139.
ZHAO, K. - LIU, P.-W. - WANG, C.-K. - LUO, Y. Effects of structural fluctuations on two-photon absorption activity of interacting dipolar chromophores. In Journal of physical chemistry B. ISSN 1520-6106, 2010, vol. 114, no. 33, pp. 10814-10820.
ZHAO, H.-B. - SUN, S.-L. - QIU, Y.-Q. et al. Theoretical study on second-order nonlinear optical properties of spin crossover Fe(III) phenolate-pyridyl schiff base complexes. In International journal of quantum chemistry. ISSN 0020-7608, 2010, vol. 110, no. 10, pp. 1863-1870.
BONNESS, S. - FUKUI, H. - YONEDA, K. et al. Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction : range separating parameter dependence. In Chemical physics letters. ISSN 0009-2614, 2010, vol. 493, no. 1-3, pp. 195-199.
KISHI, R. - BONNESS, S. - YONEDA, K. et al. Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 9, article no. 094107.
BORINI, S. - LIMACHER, P.A. - LÜTHI, H.P. Structural features analysis and nonlinearity of end-cap-substituted polyacetylenes. In Journal of physical chemistry A. ISSN 1089-5639, 2010, vol. 114, no. 5, pp. 2221-2229.
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CZYZNIKOWSKA, Z. - KURZAWA, J. - ZALEŚNY, R. et al. Reinvestigation of electronic structure and electric properties of large betaine molecules : a combined long-range-corrected DFT and coupled-cluster study. In Chemical physics letters. ISSN 0009-2614, 2009, vol. 480, no. 1-3, pp. 37-40.
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XU, Y. - XU, C. - ZHOU, T. - CHENG, C. Nonlinear optical properties of Au n-mM m (M = Ag, Cu; m = 1, 2) clusters. In Journal of molecular structure : theochem. ISSN 0166-1280, 2009, vol. 893, no. 1-3, pp. 88-92.
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SUPONITSKY, K. Yu. - MASUNOV, A.E. - ANTIPIN, M. Yu. Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching. In Mendeleev communications. ISSN 0959-9436, 2008, vol. 18, no. 5, pp. 265-267.
KARAMANIS, P. - XENIDES, D. - LESZCSZYNSKI, J. The polarizabilities of small stoichiometric aluminum phosphide clusters AlnPn (n = 2-9). Ab initio and density functional investigation. In Chemical physics letters. ISSN 0009-2614, 2008, vol. 457, no. 1-3, pp. 137-142.
KARAMANIS, P. - LESZCZYNSKI, J. Correlations between bonding, size, and second hyperpolarizability (γ) of small semiconductor clusters : Ab initio study on Aln Pn clusters with n=2, 3, 4, 6, and 9. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 15, article no. 154323.
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GARZA, Alejandro J. - OSMAN, Osman Ibrahim - WAZZAN, Nuha Ahmed et al. Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 24, pp. 3165-3172.
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ALPARONE, Andrea. Second harmonic generation and electro-optical Pockels effect of 1-and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers : a Hartree-Fock and Coulomb-attenuating density functional theory investigation. In Journal of chemical sciences. ISSN 0974-3626, 2014, vol. 126, no. 3, pp. 701-710.
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SI, Yanling - YANG, Guochun. Nonplanar donor-acceptor chiral molecules with large second-order optical nonlinearities : 1,1,4,4-Tetracyanobuta-1,3-diene derivatives. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 6, pp. 1094-1102.
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ALPARONE, Andrea. Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 13, pp. 1755-1760.
NENON, Sebastien - CHAMPAGNE, Benoit - SPASSOVA, Milena I. Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 15, pp. 7083-7088.
TU, Chunyun - YU, Guangtao - YANG, Guanghui et al. Constructing (super) alkali-boron-heterofullerene dyads: an effective approach to achieve large first hyperpolarizabilities and high stabilities in M3O-BC59 (M = Li, Na and K) and K@n-BC59 (n=5 and 6). In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 4, pp. 1597-1606.
WIELGUS, Malgorzata - ZALESNY, Robert - MURUGAN, N. Arul et al. Two-photon solvatochromism II: Experimental and theoretical study of solvent effects on the two-photon absorption spectrum of reichardt's dye. In Chemphyschem. ISSN 1439-4235, 2013, vol. 14, no. 16, pp. 3731-3739.
GARZA, Alejandro J. - OSMAN, Osman I. - WAZZAN, Nuha A. et al. Photochromic and nonlinear optical properties of fulgides : a density functional theory study. In Computational and theoretical chemistry. ISSN 2210-271X, 2013, vol. 1022, pp. 82-85.
OTERO, Nicolas - Van ALSENOY, Christian - KARAMANIS, Panaghiotis - POUCHAN, Claude. Electric response properties of neutral and charged Al13X (X = Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study. In Computational and theoretical chemistry. ISSN 2210-271X, 2013, vol. 1021, pp. 114-123.
MAROULIS, George. Electric quadrupole moment and quadrupole polarizability of the copper dimer from high level ab initio and density functional theory calculations. In Computational and theoretical chemistry. ISSN 2210-271X, 2013, vol. 1021, pp. 233-239.
BEDNARSKA, Joanna - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech - ZALESNY, Robert. Comparative assessment of density functionals for excited-state dipole moments. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 584, pp. 58-62.
SUPONITSKY, Kyrill Yu - MASUNOV, Artem E. Supramolecular step in design of nonlinear optical materials: Effect of pi ... pi stacking aggregation on hyperpolarizability. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 9, article no. 094310.
GARZA, Alejandro J. - OSMAN, Osman Ibrahim - SCUSERIA, Gustavo E. et al. Nonlinear optical properties of DPO and DMPO : a theoretical and computational study. In Theoretical chemistry accounts. ISSN 1432-881X, 2013, vol. 132, no. 9, article no. UNSP 1384.
LU, Shih-I. Computational investigation of first hyperpolarizability in substituted hydrazones. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 581, pp. 42-46.
SUN, Haitao - AUTSCHBACH, Jochen. Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores. In Chemphysychem. ISSN 1439-4235, 2013, vol. 14, no. 11, pp. 2450-2461.
LIU, Zhen-Bo - LI, Yan-Chun - WANG, Jia-Jun et al. Effects of the cage unit size and number of cage units as well as bridge unit on the second order nonlinear optical response in multicage electride molecules. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 30, pp. 6678-6686.
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