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Antioxidant Properties of Kynurenines: Density Functional Theory CalculationsToward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study.Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead.Rational drug design of indazole-based diarylurea derivatives as anticancer agents.Uncertainty quantification for quantum chemical models of complex reaction networks.A computational study of the interaction between dopamine and DNA/RNA nucleosides.Modifications of the chromophore of Spinach aptamer based on QM:MM calculations.Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.An efficient buffer-mediated control between free radical substitution and proton-coupled electron transfer: dehalogenation of iodoethane by the α-hydroxyethyl radical in aqueous solution.A correlated ab initio quantum chemical study of the interaction of the Na+, Mg2+, Ca2+ and Zn2+ ions with the tautomers of cytosine in the presence of polar solvent.Stereochemical analysis of β-keto sulfoxides by circular dichroism.Polarimetry as a tool for the study of solutions of chiral solutes.Time-dependent non-equilibrium dielectric response in QM/continuum approaches.General formulation of vibronic spectroscopy in internal coordinates.Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm.Pore dilatation increases the bicarbonate permeability of CFTR, ANO1 and glycine receptor anion channels.Screening of the structural, topological, and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method.Excitation Dynamics in Hetero-bichromophoric Calixarene Systems.Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes.Chirality sensing of bioactive compounds with amino alcohol unit via circular dichroism.Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.A new discretization for the polarizable continuum model within the domain decomposition paradigm.Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.Free energy decomposition analysis of bonding and nonbonding interactions in solution.A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations.Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach.Computational Tools for Structure, Spectroscopy and ThermochemistryPerspective: Polarizable continuum models for quantum-mechanical descriptionsModeling absorption and fluorescence solvatochromism with QM/Classical approachesModeling environment effects on spectroscopies through QM/classical models
P2860
Q28553594-D539AA8B-179B-4AD5-B26A-396366E87B8EQ30995873-B7469B3C-6F50-4F56-8A1B-C48BF1D345CEQ36318734-46C63A5B-1B31-4697-81A7-DA07E6AFFFA2Q37390662-940F281F-1BB0-467F-8C55-0EC436436B01Q38710796-5775D04B-A787-468C-894E-F3F252345A87Q39300792-8C3F0D26-9845-459E-83F1-1A7F385EFA0BQ40308029-7EBAC870-1F2E-4681-BBBE-252B10B9D9B3Q40440496-69A5F900-6D6F-40DA-8E64-CE69AE0B5A55Q41365843-F206F0DF-A0A7-4971-8642-006A5A33548CQ41483588-CC6E4C78-C397-4891-AF12-7B32CA56AE01Q42641149-3D48836F-985F-4B67-9D47-2D42C8095F82Q43223147-B8AAA860-6DE6-4042-87BA-DC36B255E1B2Q45746045-4A022D44-3CE3-452D-BF64-46812C428634Q46009935-31F0B389-6F47-4159-B8DB-33581E3E4FF1Q46268297-3A91C0AB-F201-4450-9191-C53D182CB39EQ46345826-E6717551-614C-4180-B5FB-3C35920DCA37Q46783521-F8932DD6-AEC0-45DC-991D-452D6474400BQ47122396-F7910E4B-E9FF-432B-B185-71159EB4FAE1Q47245332-9F3BBE5C-9EDF-496E-98CD-82185C06C9DCQ47569101-52BB5B29-7247-45B2-BFB9-A69EDB85B626Q47951123-9AB9BA60-6B7A-4A30-BF27-FBA1B01EF0BBQ48044259-B3C75556-A094-42EB-948C-0670035506F0Q48232433-73A81515-6FD2-48E3-95F3-9AE4DE4F4868Q48264711-BA6754D5-4035-4A4D-907C-39825338CA89Q48297250-16E5222E-70BB-49D6-9633-42C21DB7A7DDQ48711770-B0E6DA61-E4C6-4B35-A3F3-5BB304263A71Q50718238-F0383F97-1144-4A2F-8F74-499127470B62Q50966515-CFF04BD6-6C66-4866-BC7B-578506C13504Q51012186-8DCB145A-EC72-4D67-9BD7-12EC0D699C1AQ51340426-9EF109AD-55B3-43D2-8D75-A29EB08B4B1EQ51585582-B0FB6864-006A-4653-B8DF-72E46C8E25BCQ53623606-F02BE44A-FBA3-4CCA-B567-CBB0196EE968Q54200759-1F130567-EE98-4DDC-A136-D4A0C9F8E4CEQ57099811-C0887349-9A95-4E84-9297-6BD9CF56491CQ57278550-8082E1A6-4DB6-4897-B1E2-600B50D9ED5DQ57278565-E94F9CEB-6B7C-4587-AC2E-F5A347F882B9Q57278584-BE24FE74-CFE1-426F-A91B-9367D3C9C97A
P2860
description
article
@en
im Januar 2012 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 2012
@uk
name
Polarizable continuum model
@en
Polarizable continuum model
@nl
type
label
Polarizable continuum model
@en
Polarizable continuum model
@nl
prefLabel
Polarizable continuum model
@en
Polarizable continuum model
@nl
P2860
P356
P1476
Polarizable continuum model
@en
P2860
P304
P356
10.1002/WCMS.1086
P577
2012-01-17T00:00:00Z