Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Keywords

Chemistry, Dielectric, Ab initio, Electric field, Polarization (electrochemistry)

References

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Cited by

• Mechanistic Studies on the Electrochemistry of Proton Coupled Electron Transfer and the Influence of Hydrogen BondingTimothy M. Alligrant — 2010
• Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approachNikolay Petkov Türkidjiev — 1999
• QM/MM and SCRF studies of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase: existence of a low-barrier hydrogen bond.〔トウ〕廸 宮口 — 2000
• Basicity of some organic superbases in acetonitrile.Wanchung Hu — 2001
• Improved precision and efficiency of free energy calculations for small systems using λ‐scaled atomic masses and separating conformational and transformational samplingMichael Dickinson — 2003
• Paradoxical solvent effects on the absorption and emission spectra of amino-substituted perylene monoimides.Devalle Bustamante, B C Susana — 2005
• Ab-initio and density functional study of L- and D-forms of alanine and serine in gas phase and bulk aqueous medium.Cyril Peltier — 2006
• Syntheses, pi-stacking interactions and base-pairings of uracil pyridinium salts and uracilyl betaines with nucleobases.Carlos R. Núñez — 2006
• In Silico Prediction of Medium Effects on Esterification Equilibrium Using the COSMO‐RS MethodPujiono Pujiono — 2006
• Iron chelation by the powerful antioxidant flavonoid quercetin.Claudine Franchimont, Gérald Pierard, Philippe Delvenne — 2006
• A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.Joaquín de la Infiesta — 2006
• High throughput screening and QSAR-3D/CoMFA: useful tools to design predictive models of substrate specificity for biocatalysts.Beth Slikas — 2004
• The excited states of pi-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution.Driss Alaoui — 2008
• Sub-micro level monitoring of beryllium ions with a novel beryllium sensor based on 2,6-diphenyl-4-benzo-9-crown-3-pyridine.優覧 白, 英峰 山口, 康輝 高橋 — 2004
• Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer.Fabrizio Santoro, Vincenzo Barone, Roberto Improta — 2008
• The correlation of cathodic peak potentials of vitamin K(3) derivatives and their calculated electron affinities. The role of hydrogen bonding and conformational changes.Hamid Reza Nasiri, Robin Panisch, M. Gregor Madej — 2009
• Theoretical investigation on multinuclear NMR chemical shifts of some tris(trifluoromethyl)boron complexesJosé Antonio López Fernández — 2009
• QM/MM investigation into binding of square-planar platinum complexes to DNA fragmentsD. Maukonen — 2009
• Conformational Analysis of Epiquinine and EpiquinidineThaïs H. A. Silva, Alaı́de Braga de Oliveira, Hélio F. Dos Santos — 2001
• Platinum-modified adenines: unprecedented protonation behavior revealed by NMR spectroscopy and relativistic density-functional theory calculations.محمدحسن راشدمحصل — 2012

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