Polarizabl e continuum model with the fragment molecular orbital-based time-dependent density functional theory

Journal of Computational Chemistry

Volumn 29, Issue 16, 2008, Pages 2667-2676

  Chiba, Mahito ^a   Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

Excited state; FMO; Fragment molecular orbital; GAMESS; LC; PCM; Protein; PYP; Solvent effect; TDDFT

Indexed keywords

CONTINUUM MECHANICS; ENERGY MANAGEMENT; EXCITATION ENERGY; EXCITED STATES; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; PHENOLS; PULSE CODE MODULATION; SOLVENTS;

FMO; FRAGMENT MOLECULAR ORBITAL; GAMESS; LC; PCM; PYP; SOLVENT EFFECT; TDDFT;

DENSITY FUNCTIONAL THEORY;

BACTERIAL PROTEIN; PEPTIDE; PHENOL; PHOTOACTIVE YELLOW PROTEIN, BACTERIA; SOLVENT; UNCLASSIFIED DRUG; VISUAL PROTEINS AND PIGMENTS;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; PROTEIN CONFORMATION;

BACTERIAL PROTEINS; ELECTRONS; MODELS, MOLECULAR; PEPTIDES; PHENOL; PHOTORECEPTORS, MICROBIAL; PROTEIN CONFORMATION; SOLVENTS;

EID: 57049139909     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21000     Document Type: Article

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