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Journal of Chemical Physics, ISSN 0021-9606, 02/2009, Volume 130, Issue 8, pp. 085102 - 085102-8
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2016, Volume 116, Issue 21, pp. 1532 - 1542
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2015, Volume 142, Issue 3, p. 034120
Journal Article
Mathematical Models and Methods in Applied Sciences, ISSN 0218-2025, 06/2018, Volume 28, Issue 7, pp. 1233 - 1266
In this paper, an efficient solver for the polarizable continuum model in quantum chemistry is developed which takes the solvent excluded surface... 
polarizable continuum model | solvent excluded surface | Domain decomposition method | MATHEMATICS, APPLIED | QUANTUM | ELECTROSTATICS | SIMULATIONS | BOUNDARY-ELEMENT METHOD | SOLVATION | SOFTWARE | MOLECULES
Journal Article
Polyhedron, ISSN 0277-5387, 2005, Volume 24, Issue 16, pp. 2671 - 2675
We present a cluster model for the active site of oxidized azurin, and investigate the electronic structure by using DFT with polarizable continuum model... 
DFT calculation | Azurin | Polarizable continuum model | Blue copper protein | polarizable continuum model | DENSITY | NARROW ENERGY BANDS | BLUE COPPER PROTEINS | CRYSTALLOGRAPHY | blue copper protein | POTENTIALS | BOND | azurin | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
by Li, Hui
Journal of Chemical Physics, ISSN 0021-9606, 11/2009, Volume 131, Issue 18, pp. 184103 - 184103-8
Journal Article
Molecular Physics: Thermodynamics 2011 Conference, ISSN 0026-8976, 06/2012, Volume 110, Issue 11-12, pp. 1107 - 1114
Journal Article
Chemical science (Cambridge), ISSN 2041-6539, 2011, Volume 2, Issue 11, pp. 2143 - 2161
We present a unified treatment of solvatochromic shifts in liquid-phase absorption spectra, and we develop a self-consistent state-specific vertical excitation model (called VEM... 
HARTREE-FOCK THEORY | POLARIZABLE CONTINUUM MODEL | IV CHARGE MODEL | MOLECULAR-ORBITAL METHODS | EXCITED-STATE PROPERTIES | LINEAR-RESPONSE METHODS | SOLVATION MODELS | ELECTROSTATIC FREE-ENERGY | CORRELATED WAVE-FUNCTIONS | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article