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Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5614 - 5641
Journal Article
ASTROPHYSICAL JOURNAL, ISSN 0004-637X, 12/2012, Volume 761, Issue 2, p. 178
We present a combined experimental and theoretical study on the formation processes and ionization energies of small organo-silicon molecules of the formula... 
QUADRATIC CONFIGURATION-INTERACTION | ISM: abundances | AB-INITIO | SILICON | IRC+10216 | MOLECULES | NANOCLUSTERS | DENSITY | COUPLED-CLUSTER SINGLES | ISM: molecules | ASTRONOMY & ASTROPHYSICS | HIGH-RESOLUTION | molecular processes | CHEMISTRY | astrochemistry
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 11/2000, Volume 122, Issue 46, pp. 11450 - 11458
High-level ab initio calculations were carried out to evaluate the interaction between the pi face of benzene and ammonia as a model of NH/pi interaction. The... 
QUADRATIC CONFIGURATION-INTERACTION | CATION-PI INTERACTIONS | CORRELATED MOLECULAR CALCULATIONS | HYDROGEN-BOND | AMINO-AROMATIC INTERACTIONS | PANCREATIC TRYPSIN-INHIBITOR | DENSITY-FUNCTIONAL THEORY | COUPLED-CLUSTER | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | ELECTRON CORRELATION | Ammonia | Benzene | Research
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 05/2017, Volume 1108, pp. 10 - 17
The potential energy surface of the dimer formed between formaldehyde and nitrosyl hydride has been investigated theoretically at the MP2 and CCSD(T) levels... 
Blue shift | Ab initio | Formaldehyde, nitrosyl hydride | Hydrogen bond | nitrosyl hydride | QUADRATIC CONFIGURATION-INTERACTION | QUARTIC FORCE-FIELD | DOT-O INTERACTION | CHEMISTRY, PHYSICAL | FORMALDEHYDE DIMER | Formaldehyde | VIBRATIONAL FREQUENCIES | COUPLED-CLUSTER SINGLES | FLUORIDE CLUSTERS | H STRETCHING FREQUENCIES | SHIFTED HYDROGEN-BONDS | C-H
Journal Article
Australian Journal of Chemistry, ISSN 0004-9425, 2014, Volume 67, Issue 2, pp. 266 - 276
The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory... 
QUADRATIC CONFIGURATION-INTERACTION | POLARIZABLE CONTINUUM MODEL | COUPLED-CLUSTER SINGLES | CORRELATED MOLECULAR CALCULATIONS | INTERNAL-ROTATION | BIPHENYL DERIVATIVES | PI-SYSTEMS | GASEOUS STATE | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2012, Volume 116, Issue 17, pp. 4396 - 4408
The rate constants of the H-abstraction reactions from CH3Cl and CH3Br molecules by ClO and BrO radicals have been estimated over the temperature range of... 
QUADRATIC CONFIGURATION-INTERACTION | RATE COEFFICIENTS | WAVE-FUNCTIONS | COUPLED-CLUSTER SINGLES | METHANES | IODINE ATOMS P-2(3/2) | CHLORINE ATOMS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAS-PHASE REACTIONS | GAUSSIAN-BASIS SETS
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 06/2008, Volume 128, Issue 21
Ab initio CCSD(T)/cc-pVTZ//B3LYP/6-311G(**) and CCSD(T)/complete basis set (CBS) calculations of stationary points on the C6H3 potential energy surface have... 
QUADRATIC CONFIGURATION-INTERACTION | TITANS ATMOSPHERE | RATE COEFFICIENTS | COUPLED-CLUSTER SINGLES | SUBMILLIMETER HETERODYNE OBSERVATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RAMSPERGER-KASSEL-MARCUS | MOLECULAR-HYDROGEN ELIMINATION | OUTER SOLAR-SYSTEM | 157 NM
Journal Article
by Bai, H and Li, SD
JOURNAL OF CLUSTER SCIENCE, ISSN 1040-7278, 09/2011, Volume 22, Issue 3, pp. 525 - 535
A systematic density functional theory and wave function theory investigation performed in this work reveals a planar-to-icosahedral structural transition... 
QUADRATIC CONFIGURATION-INTERACTION | DENSITY | Boron | Boron hydrides | SINGLE | Adaptive natural density partitioning | Density functional theory | Structures | AROMATIC-MOLECULES | CCSD | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2010, Volume 492, Issue 4, pp. 226 - 234
The C symmetric methylgermyl radical, H GeCH (X A′), and its D5-isotopomer were detected for the first time via infrared spectroscopy in electron-irradiated... 
QUADRATIC CONFIGURATION-INTERACTION | DENSITY | VIBRATIONAL FREQUENCIES | DEUTERATED COUNTERPARTS | THERMOCHEMISTRY | DEPOSITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CARBON THIN-FILMS | IDENTIFICATION | SPECTRA | GERMANE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 1998, Volume 109, Issue 7, pp. 2748 - 2761
The optimized structures and harmonic frequencies for the transition states and intermediates on the ground state potential energy surfaces of ethylenes,... 
QUADRATIC CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2012, Volume 112, Issue 8, pp. 1904 - 1912
The stationary points involved in the CH3SO + NO2 radical‐radical reaction were examined at the B3LYP/6‐311++G(2df,2pd) and CCSD/cc‐pVDZ levels of theory.... 
NO2 | radical reaction | CH3SO | reaction mechanism | quantum chemical calculation | QUADRATIC CONFIGURATION-INTERACTION | DIMETHYL SULFIDE | MECHANISM | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CCSD | DENSITY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ATMOSPHERIC OXIDATION
Journal Article
Molecular Physics, ISSN 0026-8976, 01/2005, Volume 103, Issue 2-3, pp. 425 - 437
Local models for the triples part of the MP4 or CCSD(T) energy are formulated in terms of atom-labelled functions to describe the occupied and virtual orbital... 
QUADRATIC CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL THEORIES | COUPLED-CLUSTER SINGLES | CORRECTION T | DOUBLES METHOD | PLESSET PERTURBATION-THEORY | SUBSTITUTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAUSSIAN-2 | ELECTRON CORRELATION METHODS | MP2
Journal Article
Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, ISSN 0376-4710, 2014, Volume 53, Issue 6, pp. 659 - 664
Studies based on B3LYP and CCSD(T) have been carried out to investigate the mechanism of the reaction NO2((2)A(1)) with CO((1)Sigma(+)) mediated by ScO+ on... 
Electronic states | Turnover frequency | Cyclic reactions | Carbon monoxide | Kinetics | Theoretical chemistry | Nitrogen dioxide | Reaction mechanisms | QUADRATIC CONFIGURATION-INTERACTION | MOLECULAR CALCULATIONS | IONS | N2O | MODEL | CATALYTIC CYCLES | CHEMISTRY, MULTIDISCIPLINARY | NITROUS-OXIDE | DENSITY | GAS-PHASE | GAUSSIAN-BASIS SETS
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 06/1998, Volume 120, Issue 23, pp. 5751 - 5763
Potential energy surfaces of various primary and secondary products from the photodissociation of propyne and allene, including the C3Hn (n = 1-3) species,... 
QUADRATIC CONFIGURATION-INTERACTION | TRIPLET-STATES | SINGLET ELECTRONIC STATES | BOND-DISSOCIATION ENERGIES | COUPLED-CLUSTER SINGLES | GROUND-STATE | DENSITY-FUNCTIONAL THERMOCHEMISTRY | MOLECULAR-ORBITAL THEORY | FRANCK-CONDON FACTORS | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES
Journal Article
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