Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.
about
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.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.Benchmark study of the structural and spectroscopic parameters of the hydroxymethyl peroxy (HOCH2OO) radical and its decomposition reaction to HO2 and H2CO.Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species.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.Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityAccurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules.An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational SpectraThe Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: ethyl mercaptan and dimethyl sulfide.Correct Modeling of Cisplatin: a Paradigmatic Case.Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study.Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study.Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory.Computational Tools for Structure, Spectroscopy and ThermochemistryComputational Spectroscopy Tools for Molecular Structure AnalysisConformational preferences of Ac-Gly-NHMe in solution
P2860
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P2860
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
Accurate structure, thermodyna ...... tional equilibrium in glycine.
@ast
Accurate structure, thermodyna ...... tional equilibrium in glycine.
@en
type
label
Accurate structure, thermodyna ...... tional equilibrium in glycine.
@ast
Accurate structure, thermodyna ...... tional equilibrium in glycine.
@en
prefLabel
Accurate structure, thermodyna ...... tional equilibrium in glycine.
@ast
Accurate structure, thermodyna ...... tional equilibrium in glycine.
@en
P2860
P50
P356
P1476
Accurate structure, thermodyna ...... ational equilibrium in glycine
@en
P2093
Vincenzo Barone
P2860
P304
10094-10111
P356
10.1039/C3CP50439E
P407
P577
2013-04-19T00:00:00Z