Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution.
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Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Progress and challenges in the calculation of electronic excited states.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods.Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.(1)H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts.New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases.Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.Two-photon absorption spectra of a near-infrared 2-azaazulene polymethine dye: solvation and ground-state symmetry breaking.Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case.Tracing molecular electronic excitation dynamics in real time and space.Investigation of two- and three-bond carbon-hydrogen coupling constants in cinnamic acid based compounds.Ghost transmission: How large basis sets can make electron transport calculations worse.An ultrafast spectroscopic and quantum mechanical investigation of multiple emissions in push-pull pyridinium derivatives bearing different electron donors.Computational Tools for Structure, Spectroscopy and ThermochemistryModeling environment effects on spectroscopies through QM/classical modelsPolarizable continuum modelExcited-state calculations with TD-DFT: from benchmarks to simulations in complex environmentsFrom Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes
P2860
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P2860
Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution.
description
article científic
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article scientifique
@fr
articolo scientifico
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artigo científico
@pt
bilimsel makale
@tr
scientific article published on 29 February 2008
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Quantum mechanical computation ...... lexible molecules in solution.
@en
Quantum mechanical computation ...... lexible molecules in solution.
@nl
type
label
Quantum mechanical computation ...... lexible molecules in solution.
@en
Quantum mechanical computation ...... lexible molecules in solution.
@nl
prefLabel
Quantum mechanical computation ...... lexible molecules in solution.
@en
Quantum mechanical computation ...... lexible molecules in solution.
@nl
P356
P1476
Quantum mechanical computation ...... lexible molecules in solution.
@en
P2093
Nadia Rega
Roberto Improta
P304
P356
10.1021/AR7002144
P407
P577
2008-02-29T00:00:00Z