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PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 01/2020, Volume 22, Issue 3, pp. 1214 - 1221
Quantum mechanical calculations of barriers to rotation within push-pull pi-conjugated molecules involving strong electron donors (D) and acceptors (A) using... 
DENSITY FUNCTIONALS | INTRAMOLECULAR INTERACTIONS | TORSIONAL BARRIERS | DFT | THERMOCHEMISTRY | NUCLEAR-MAGNETIC-RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTERNAL-ROTATION | CHEMISTRY, PHYSICAL | INFRARED INTENSITIES | BENZENES | QUANTITATIVE MEASURE
Journal Article
European Journal of Organic Chemistry, ISSN 1434-193X, 10/2016, Volume 2016, Issue 30, pp. 5123 - 5126
Journal Article
Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, ISSN 0376-4710, 06/2017, Volume 56A, Issue 6, pp. 610 - 615
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 2007, Volume 834, pp. 516 - 520
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 08/2010, Volume 8, Issue 15, pp. 3518 - 3527
Conformational equilibria in novel C-nitroso derivatives of indolizines and 3- and 5-azaindolizines have been studied by NMR. C-13 chemical shifts of the... 
TORSIONAL BARRIERS | DIMER | NUCLEAR-MAGNETIC-RESONANCE | CHEMISTRY, ORGANIC | NITROSOPYRAZOLES | STRUCTURAL INVESTIGATIONS | C-NITROSOBENZENES | DYNAMIC NMR | SOLID-STATE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2010, Volume 114, Issue 46, pp. 12187 - 12194
The ground state spectrum of m-methylbenzaldehyde (m-MBA) was measured with a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer. The methyl... 
A: Kinetics, Spectroscopy | ETHANE | M-CRESOL | STRUCTURAL INFORMATION | STATES | STILBENE | METHANOL | TORSIONAL BARRIERS | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ISOMERS | CHEMISTRY, PHYSICAL | CH3 | Aldehydes | Methyl groups | Chemical properties
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 7/2013, Volume 125, Issue 4, pp. 913 - 917
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2019, Volume 150, Issue 13, p. 134302
Rotational spectra of thioacetic acid (CH3COSH) have been observed by pulsed-nozzle Fourier transform microwave spectroscopy. Spectroscopic constants are... 
ORIGIN | SPECTROSCOPY | MOLECULAR-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GENERAL PROGRAM | MILLIMETER-WAVE | SPECTRUM | THEORETICAL-ANALYSIS | ACETIC-ACID | STAGGERED CONFORMATION | EXCITED TORSIONAL STATES | Carbonyl groups | Fourier transforms | Spectrum analysis | Rotational spectra | Dependence | Nozzles | Decomposition | Conjugation | Rotation | Carbonyls
Journal Article
Journal of the Brazilian Chemical Society, ISSN 0103-5053, 2011, Volume 22, Issue 5, pp. 968 - 975
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2016, Volume 1107, pp. 316 - 321
Two polymorph forms of 1,4-bis(triisopropylsilyl)buta-1,3-diyne were investigated by X-ray analysis. The polymorph grown from acetone solution crystallized in... 
Torsional strain | Conformational polymorphism | Rotational barrier | CHEMISTRY, PHYSICAL
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 07/2019, Volume 123, Issue 27, pp. 5930 - 5934
Using molecular dynamics simulations, we examine the dynamics of a family of model polymers with varying chain length and torsional potential barriers. We... 
PRESSURE | MOLECULAR-DYNAMICS | GLASS-TRANSITION | CHEMICAL-STRUCTURE | ALPHA-RELAXATION | CHEMISTRY, PHYSICAL | TIME
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2016, Volume 120, Issue 51, pp. 10072 - 10087
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2020, p. e1746425
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2019, Volume 40, Issue 32, pp. 2810 - 2818
Prediction of accurate geometries is a prerequisite for accurate prediction of molecular properties. Impact of Hartree Fock (HF) exchange (a0) on geometry in... 
tuning | DFT exchange | geometry | global hybrid | torsional energy | HF exchange | range separation parameter | LC‐hybrid
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2017, Volume 121, Issue 31, pp. 5884 - 5893
Although ammonia borane is isoelectronic with ethane and they have similar structures, BH3NH3 exhibits rather atypical bonding compared to that in CH3CH3. The... 
DENSITY FUNCTIONALS | HIGH-PRESSURE | BH3NH3 | TORSIONAL BARRIER | CRYSTAL-STRUCTURE | DIMER (BH3NH3) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CENTER-DOT | CHEMISTRY, PHYSICAL | MICROWAVE-SPECTRUM | GAUSSIAN-BASIS SETS | SOLID-STATE | Borane | Usage | Analysis | Chemical bonds | Chemical properties | Electron configuration | Research | Raman spectroscopy
Journal Article