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Investigating the Nonradiative Decay Pathway in the Excited State of Silepin Derivatives: A Study with Second-Order Multireference Perturbation Wavefunction Theory
Inai, Naoto, Yokogawa, Daisuke, Yanai, Takeshi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.01.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.01.2021)
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Journal Article
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
Neese, Frank, Petrenko, Taras, Ganyushin, Dmitry, Olbrich, Gottfried
Published in Coordination chemistry reviews (01.02.2007)
Published in Coordination chemistry reviews (01.02.2007)
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Journal Article
Correlated wavefunction methods in bioinorganic chemistry
Neese, Frank, Liakos, Dimitrios G., Ye, Shengfa
Published in Journal of biological inorganic chemistry (01.08.2011)
Published in Journal of biological inorganic chemistry (01.08.2011)
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Journal Article
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Fdez. Galván, Ignacio, Ferré, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Åke, Müller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland
Published in Journal of computational chemistry (15.02.2016)
Published in Journal of computational chemistry (15.02.2016)
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Journal Article
Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex
Sarkar, Arup, Hermes, Matthew R., Cramer, Christopher J., Anderson, John S., Gagliardi, Laura
Published in Journal of the American Chemical Society (18.10.2023)
Published in Journal of the American Chemical Society (18.10.2023)
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Journal Article
Likelihood landscape and maximum likelihood estimation for the discrete orbit recovery model
Fan, Zhou, Sun, Yi, Wang, Tianhao, Wu, Yihong
Published in Communications on pure and applied mathematics (01.06.2023)
Published in Communications on pure and applied mathematics (01.06.2023)
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Journal Article
Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance
Barbatti, Mario, Ruckenbauer, Matthias, Szymczak, Jaroslaw J., Aquino, Adélia J. A., Lischka, Hans
Published in Physical chemistry chemical physics : PCCP (01.01.2008)
Published in Physical chemistry chemical physics : PCCP (01.01.2008)
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Journal Article
Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e(-) + F2 → F2(-) → F + F(-) using the complex basis function method
Honigmann, Michael, Buenker, Robert J, Liebermann, Heinz-Peter
Published in Journal of computational chemistry (05.02.2012)
Published in Journal of computational chemistry (05.02.2012)
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Journal Article
Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations
Glover, William J, Mori, Toshifumi, Schuurman, Michael S, Boguslavskiy, Andrey E, Schalk, Oliver, Stolow, Albert, Martínez, Todd J
Published in The Journal of chemical physics (28.04.2018)
Published in The Journal of chemical physics (28.04.2018)
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Journal Article