396 related articles for article (PubMed ID: 20632745)
1. Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution.
Cammi R; Fukuda R; Ehara M; Nakatsuji H
J Chem Phys; 2010 Jul; 133(2):024104. PubMed ID: 20632745
[TBL] [Abstract][Full Text] [Related]
2. Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.
Saha B; Ehara M; Nakatsuji H
J Chem Phys; 2006 Jul; 125(1):014316. PubMed ID: 16863307
[TBL] [Abstract][Full Text] [Related]
3. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.
Caricato M; Mennucci B; Scalmani G; Trucks GW; Frisch MJ
J Chem Phys; 2010 Feb; 132(8):084102. PubMed ID: 20192285
[TBL] [Abstract][Full Text] [Related]
4. Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model.
Fukuda R; Ehara M; Nakatsuji H; Cammi R
J Chem Phys; 2011 Mar; 134(10):104109. PubMed ID: 21405158
[TBL] [Abstract][Full Text] [Related]
5. Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach.
Fukuda R; Ehara M; Cammi R
J Chem Phys; 2014 Feb; 140(6):064114. PubMed ID: 24527907
[TBL] [Abstract][Full Text] [Related]
6. An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster-configuration interaction method: the accuracy of excitation energies and intuitive charge-transfer indices.
Fukuda R; Ehara M
J Chem Phys; 2014 Oct; 141(15):154104. PubMed ID: 25338878
[TBL] [Abstract][Full Text] [Related]
7. Investigation of the electronic spectra and excited-state geometries of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PP) by the symmetry-adapted cluster configuration interaction (SAC-CI) method.
Saha B; Ehara M; Nakatsuji H
J Phys Chem A; 2007 Jun; 111(25):5473-81. PubMed ID: 17542562
[TBL] [Abstract][Full Text] [Related]
8. Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case.
Fukuda R; Ehara M; Cammi R
J Chem Theory Comput; 2015 May; 11(5):2063-76. PubMed ID: 26574410
[TBL] [Abstract][Full Text] [Related]
9. Symmetry-adapted-cluster/symmetry-adapted-cluster configuration interaction methodology extended to giant molecular systems: ring molecular crystals.
Nakatsuji H; Miyahara T; Fukuda R
J Chem Phys; 2007 Feb; 126(8):084104. PubMed ID: 17343437
[TBL] [Abstract][Full Text] [Related]
10. A CASPT2//CASSCF study of vertical and adiabatic electron transitions of acrolein in water solution.
Losa AM; Galvan IF; Aguilar MA; MartÃn ME
J Phys Chem B; 2007 Aug; 111(33):9864-70. PubMed ID: 17665941
[TBL] [Abstract][Full Text] [Related]
11. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
12. Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.
Caricato M; Mennucci B; Tomasi J; Ingrosso F; Cammi R; Corni S; Scalmani G
J Chem Phys; 2006 Mar; 124(12):124520. PubMed ID: 16599710
[TBL] [Abstract][Full Text] [Related]
13. Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method.
Fukuda R; Nakatsuji H
J Chem Phys; 2008 Mar; 128(9):094105. PubMed ID: 18331085
[TBL] [Abstract][Full Text] [Related]
14. New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model.
Frediani L; Cammi R; Pomelli CS; Tomasi J; Ruud K
J Comput Chem; 2004 Feb; 25(3):375-85. PubMed ID: 14696072
[TBL] [Abstract][Full Text] [Related]
15. Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories.
Fukuda R; Ehara M
Phys Chem Chem Phys; 2013 Oct; 15(40):17426-34. PubMed ID: 24022338
[TBL] [Abstract][Full Text] [Related]
16. Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study.
Shukla MK; Leszczynski J
J Phys Chem A; 2005 Sep; 109(34):7775-80. PubMed ID: 16834154
[TBL] [Abstract][Full Text] [Related]
17. Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states.
Ishida M; Toyota K; Ehara M; Frisch MJ; Nakatsuji H
J Chem Phys; 2004 Feb; 120(6):2593-605. PubMed ID: 15268403
[TBL] [Abstract][Full Text] [Related]
18. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
Marenich AV; Cramer CJ; Truhlar DG
J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
[TBL] [Abstract][Full Text] [Related]
19. Excitation energies in solution: the fully polarizable QM/MM/PCM method.
Steindal AH; Ruud K; Frediani L; Aidas K; Kongsted J
J Phys Chem B; 2011 Mar; 115(12):3027-37. PubMed ID: 21391548
[TBL] [Abstract][Full Text] [Related]
20. Solvent effects on electronic structures and chain conformations of alpha-oligothiophenes in polar and apolar solutions.
Meng S; Ma J; Jiang Y
J Phys Chem B; 2007 Apr; 111(16):4128-36. PubMed ID: 17397216
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]