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Fox, Thomas, Rösch, Notker, Zauhar, Randy J. (1993) Electrostatic solvent effects on the electronic structure of ground and excited states of molecules: Applications of a cavity model based upon a finite element method. Journal of Computational Chemistry, 14 (3). 253-262 doi:10.1002/jcc.540140302

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Reference TypeJournal (article/letter/editorial)
TitleElectrostatic solvent effects on the electronic structure of ground and excited states of molecules: Applications of a cavity model based upon a finite element method
JournalJournal of Computational Chemistry
AuthorsFox, ThomasAuthor
Rösch, NotkerAuthor
Zauhar, Randy J.Author
Year1993 (March)Volume14
Issue3
PublisherWiley
DOIdoi:10.1002/jcc.540140302Search in ResearchGate
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Mindat Ref. ID3146053Long-form Identifiermindat:1:5:3146053:8
GUID0
Full ReferenceFox, Thomas, Rösch, Notker, Zauhar, Randy J. (1993) Electrostatic solvent effects on the electronic structure of ground and excited states of molecules: Applications of a cavity model based upon a finite element method. Journal of Computational Chemistry, 14 (3). 253-262 doi:10.1002/jcc.540140302
Plain TextFox, Thomas, Rösch, Notker, Zauhar, Randy J. (1993) Electrostatic solvent effects on the electronic structure of ground and excited states of molecules: Applications of a cavity model based upon a finite element method. Journal of Computational Chemistry, 14 (3). 253-262 doi:10.1002/jcc.540140302
In(1993, March) Journal of Computational Chemistry Vol. 14 (3) Wiley

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Fox, Thomas, Rösch, Notker (1992) On the cavity model for solvent shifts of excited states — a critical appraisal. Journal of Molecular Structure: THEOCHEM, 276. 279-297 doi:10.1016/0166-1280(92)80037-m
Zauhar, Randy J., Varnek, Alexander (1996) A fast and Space-efficient boundary element method for computing electrostatic and hydration effects in large molecules. Journal of Computational Chemistry, 17 (7). 864-877 doi:10.1002/(sici)1096-987x(199605)17:7<864::aid-jcc10>3.0.co;2-b
Westbrook, John D., Levy, Ronald M., Krogh-Jespersen, Karsten (1992) Molecular electrostatic potentials and partial atomic charges from correlated wave functions: Applications to the electronic ground and excited states of 3-methylindole. Journal of Computational Chemistry, 13 (8). 979-989 doi:10.1002/jcc.540130808
Ivanic, Joseph, Ruedenberg, Klaus (2003) A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations. Journal of Computational Chemistry, 24 (10). 1250-1262 doi:10.1002/jcc.10291
Kanemaru, Kodai, Watanabe, Yoshihiro, Yoshida, Norio, Nakano, Haruyuki (2023) Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model. Journal of Computational Chemistry, 44 (1) 5-14 doi:10.1002/jcc.27009
Fox, Thomas, Rösch, Notker, Cortes, Jose, Heitele, Hans (1993) On the electronic structure of barrelene-based rigid organic donor-acceptor systems. A comparison of INDO/S-CI calculations with absorption and fluorescence emission spectra. Chemical Physics, 175. 357-367 doi:10.1016/0301-0104(93)85164-4
Laref, A., Laref, S., Bin-Omran, S. (2012) Electronic structure, X-ray absorption, and optical spectroscopy of LaCoO3 in the ground-state and excited-states. Journal of Computational Chemistry, 33 (6). 673-684 doi:10.1002/jcc.22896
Goldstein, Elisheva, Jin, Suqian, Carrillo, M. Robyn, Cave, Robert J. (1993) Ab initio study of the ground and excited states of HCP and its isomer HPC. Journal of Computational Chemistry, 14 (2). 186-194 doi:10.1002/jcc.540140206
Luty, Brock A., Davis, Malcolm E., McCammon, J. Andrew (1992) Electrostatic energy calculations by a Finite-difference method: Rapid calculation of charge-solvent interaction energies. Journal of Computational Chemistry, 13 (6). 768-771 doi:10.1002/jcc.540130610
Vörös, Dóra, Mai, Sebastian (2023) Excited states of ortho‐nitrobenzaldehyde as a challenging case for single‐ and multi‐reference electronic structure theory. Journal of Computational Chemistry, 44 (14) 1381-1394 doi:10.1002/jcc.27093
Srivastava, S. K., Mishra, P. C. (1980) Electronic structure of benzaldehyde: A comparative study of the lowest excited singlet ?* ? ? and ?* ?n states. Journal of Computational Chemistry, 1 (3). 288-294 doi:10.1002/jcc.540010312
 
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