A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies.
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Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data.Infrared laser spectroscopy of the helium-solvated allyl and allyl peroxy radicals.Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.The PyPES library of high quality semi-global potential energy surfaces.An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.Competition between inter- and intra-molecular hydrogen bonding: An infrared spectroscopic study of jet-cooled amino-ethanol and its dimer.Infrared spectroscopic and theoretical study of the HC2n+1O+ (n = 2-5) cations.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes.Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.Complete analytic anharmonic hyper-Raman scattering spectra.Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols.Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.Analytic calculations of anharmonic infrared and Raman vibrational spectra.Accurate spectroscopy of polycyclic aromatic compounds: from the rotational spectrum of fluoren-9-one in the millimeter wave region to its infrared spectrum.Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityNew developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems.An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Spectroscopy of prospective interstellar ions and radicals isolated in para-hydrogen matrices.Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.Double Hydrogen Bonding between Side Chain Carboxyl Groups in Aqueous Solutions of Poly (β-L-Malic Acid): Implication for the Evolutionary Origin of Nucleic Acids.The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.UV-induced hydrogen-atom transfer and hydrogen-atom detachment in monomeric 7-azaindole isolated in Ar and n-H2 matrices.Infrared spectra of HSCS+, c-HSCS, and HCS2- produced on electron bombardment of CS2 in solid para-hydrogen.The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene.Structure, spectroscopy, and dynamics of the phenol-(water)2 cluster at low and high temperatures.
P2860
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P2860
A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
A second-order perturbation th ...... ular dichroism spectroscopies.
@en
A second-order perturbation th ...... ular dichroism spectroscopies.
@nl
type
label
A second-order perturbation th ...... ular dichroism spectroscopies.
@en
A second-order perturbation th ...... ular dichroism spectroscopies.
@nl
prefLabel
A second-order perturbation th ...... ular dichroism spectroscopies.
@en
A second-order perturbation th ...... ular dichroism spectroscopies.
@nl
P2860
P356
P1476
A second-order perturbation th ...... ular dichroism spectroscopies.
@en
P2860
P304
P356
10.1063/1.3695210
P407
P577
2012-03-01T00:00:00Z