CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.
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Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.Benchmark study of the structural and spectroscopic parameters of the hydroxymethyl peroxy (HOCH2OO) radical and its decomposition reaction to HO2 and H2CO.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.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 ActivityThe Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.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.Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study.
P2860
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P2860
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
CC/DFT Route toward Accurate S ...... Pyruvic Acid as a Case Study.
@en
type
label
CC/DFT Route toward Accurate S ...... Pyruvic Acid as a Case Study.
@en
prefLabel
CC/DFT Route toward Accurate S ...... Pyruvic Acid as a Case Study.
@en
P2860
P50
P356
P1476
CC/DFT Route toward Accurate S ...... Pyruvic Acid as a Case Study.
@en
P2093
Paola Cimino
P2860
P304
P356
10.1021/ACS.JCTC.5B00580
P577
2015-08-07T00:00:00Z