X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (543) 543
Publication (40) 40
Book Chapter (5) 5
Conference Proceeding (4) 4
Book Review (3) 3
Book / eBook (2) 2
Dissertation (2) 2
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (195) 195
physics, atomic, molecular & chemical (151) 151
spectroscopy (87) 87
internal-rotation (81) 81
ab-initio (69) 69
chemistry, multidisciplinary (68) 68
torsional barriers (63) 63
index medicus (57) 57
analysis (53) 53
chemistry (52) 52
molecules (48) 48
microwave-spectrum (44) 44
torsional barrier (40) 40
internal rotation (34) 34
research (34) 34
dynamics (33) 33
spectra (32) 32
torsional potential (32) 32
chemistry, organic (31) 31
rotation (30) 30
torsion (30) 30
biochemistry & molecular biology (29) 29
barrier (27) 27
torsional potential function (27) 27
torsional potentials (25) 25
torsional spectra (25) 25
chemical properties (24) 24
thermodynamics (24) 24
barriers (23) 23
molecular structure (23) 23
molecular-structure (23) 23
physics (23) 23
biophysics (22) 22
density-functional theory (22) 22
derivatives (22) 22
vibrational-spectra (22) 22
methanol (21) 21
acetaldehyde (20) 20
fluorescence (20) 20
models, molecular (20) 20
organic chemistry (20) 20
torsional states (20) 20
energy (19) 19
torsional spectrum (19) 19
humans (18) 18
mathematical analysis (18) 18
raman-spectra (18) 18
usage (18) 18
ab initio calculations (17) 17
computer simulation (17) 17
conformation (17) 17
density (17) 17
hydrogen (17) 17
physical chemistry (17) 17
torsional stress (17) 17
ab-initio calculations (16) 16
animals (16) 16
biphenyl (16) 16
ethane (16) 16
gaussian-basis sets (16) 16
kinetics (16) 16
torsional dynamics (16) 16
vibrational spectra (16) 16
abinitio calculations (15) 15
density functionals (15) 15
dft (15) 15
state (15) 15
structure (15) 15
vibration (15) 15
dipole-moment (14) 14
force-field (14) 14
molecular dynamics (14) 14
proteins (14) 14
quantum theory (14) 14
spectrum (14) 14
cell biology (13) 13
conformational analysis (13) 13
density functional theory (13) 13
force-fields (13) 13
astronomy & astrophysics (12) 12
conformational-analysis (12) 12
crystallography (12) 12
deoxyribonucleic acid--dna (12) 12
dna (12) 12
excited-state (12) 12
mathematics, interdisciplinary applications (12) 12
mechanics (12) 12
torsional vibration (12) 12
viscosity (12) 12
ab initio (11) 11
basis-sets (11) 11
chemistry, inorganic & nuclear (11) 11
chromatin (11) 11
computer applications in chemistry (11) 11
constants (11) 11
density functional calculations (11) 11
materials science, multidisciplinary (11) 11
molecular-orbital methods (11) 11
spectrum analysis (11) 11
stability (11) 11
more...
Library Location Library Location
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


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
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
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
Accounts of Chemical Research, ISSN 0001-4842, 12/1999, Volume 32, Issue 12, pp. 983 - 993
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
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
Heterocycles, ISSN 0385-5414, 02/2009, Volume 77, Issue 2, pp. 1261 - 1268
Molecular orbital (MO) calculations of torsional potentials of 2,2'-bifuran (F-F), 2-(2-furyl)benzofuran (F-BF), 2-phenylfuran (Ph-F), 2-(2-naphthyl)furan... 
Biheteroaryl | Rotational Barrier | Torsional Potential | ab initio Calculation | AB-INITIO | CHEMISTRY, ORGANIC | TWIST ANGLES | TORSIONAL POTENTIALS
Journal Article
Journal of the Brazilian Chemical Society, ISSN 0103-5053, 2011, Volume 22, Issue 5, pp. 968 - 975
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 7/2013, Volume 125, Issue 4, pp. 913 - 917
Journal Article
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 10/2019, Volume 55, Issue 81, pp. 12160 - 12163
The trans- and cis conformations of 5,5 '-substituted 2,2 '-dithiophenes can be stabilized when those are secured with two Cucurbit[8]uril macrocycles (CB[8])... 
HOST | DIMERIZATION | COMPLEX | TORSIONAL BARRIERS | BENZENE | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemistry of Materials, ISSN 0897-4756, 08/2014, Volume 26, Issue 15, pp. 4589 - 4597
Head-on polymerization of tetrahedral monomers inherently imparts interconnected diamond cages to the resulting framework with each strut widely exposed. We... 
PHYSISORPTION | TORSIONAL BARRIERS | METAL-ORGANIC FRAMEWORKS | CARBON-DIOXIDE CAPTURE | GAS-STORAGE | MATERIALS SCIENCE, MULTIDISCIPLINARY | METHANE STORAGE | CHEMISTRY, PHYSICAL | POLY(ARYLENEETHYNYLENE) NETWORKS | HYDROGEN-STORAGE | INTRINSIC MICROPOROSITY | NATURAL-GAS
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 2007, Volume 136, Issue 3, pp. 206 - 210
Journal Article