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Journal of Chemical Theory and Computation, ISSN 1549-9618, 2006, Volume 2, Issue 4, pp. 1009 - 1018
In the present study, we report tests of 57 model chemistry methods for calculating binding energies of 31 diverse van der Waals molecules arranged in five... 
QUADRATIC CONFIGURATION-INTERACTION | GAUSSIAN-3X G3X THEORY | MULTI-COEFFICIENT CORRELATION | AB-INITIO METHODS | THERMOCHEMICAL KINETICS | POTENTIAL-ENERGY SURFACES | COMPLETE BASIS SET-QB3 | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | BASIS-SET | STRUCTURE METHODS MLSEN
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2010, Volume 6, Issue 9, pp. 2872 - 2887
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 01/2002, Volume 124, Issue 1, pp. 104 - 112
A model chemistry for the evaluation of intermolecular interaction between aromatic molecules (AIMI Model) has been developed. The CCSD(T) interaction energy... 
QUADRATIC CONFIGURATION-INTERACTION | INTERMOLECULAR POTENTIAL MODELS | ELECTROSTATIC INTERACTIONS | CCSD(T) CALCULATIONS | PI-PI-INTERACTIONS | VANDERWAALS MOLECULES | CORRELATED MOLECULAR CALCULATIONS | AROMATIC AROMATIC INTERACTIONS | DONOR-ACCEPTOR COMPLEXES | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2009, Volume 5, Issue 4, pp. 808 - 821
The diverse barrier height database DBH24 is updated by using W4 and W3.2 data (Karton, A.; Tarnopolsky, A.; Lamere, J.-F.; Schatz, G. C.; Martin, J. M. L. J.... 
QUADRATIC CONFIGURATION-INTERACTION | VALENCE BASIS-SETS | MOLECULAR-ORBITAL METHODS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | ADJUSTABLE-PARAMETERS | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2008, Volume 4, Issue 8, pp. 1208 - 1219
By combining the generalized valence bond ansatz of correlated participating orbitals (CPO) with the complete-active-space prescription for selecting... 
WAVE-FUNCTIONS | CORRELATED MOLECULAR CALCULATIONS | COUPLED-CLUSTER METHOD | POTENTIAL-ENERGY SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BARRIER HEIGHTS | GAUSSIAN-BASIS SETS | 2ND-ORDER PERTURBATION-THEORY | ELECTRONIC-STRUCTURE | ATOMIZATION ENERGY
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 10/2002, Volume 124, Issue 41, pp. 12200 - 12209
The intermolecular interaction energies of thiophene dimers have been calculated by using an aromatic intermolecular interaction (AIMI) model (a model... 
CCSD(T) CALCULATIONS | BENZENE DIMER | CONJUGATED POLYMERS | CORRELATED MOLECULAR CALCULATIONS | POTENTIAL-ENERGY SURFACE | CRYSTAL-STRUCTURE | OPTICAL-PROPERTIES | X-RAY STRUCTURE | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | INTERMOLECULAR INTERACTIONS | Research | Thiophene | Polymers | Structure | Crystals | Electric properties
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2011, Volume 7, Issue 4, pp. 852 - 856
The objective of this paper is to examine the minimal requirements for obtaining semiquantitative polarizabilities of molecules, in order to provide a... 
POLARIZABILITIES | ELEMENTS | SEMIEMPIRICAL METHODS | PRESSURE VIRIAL-COEFFICIENTS | APPROXIMATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | BASIS-SETS | OPTIMIZATION | PARAMETERS | IMPERFECT GASES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2013, Volume 9, Issue 1, pp. 33 - 45
The polarized molecular orbital (PMO) method, a neglect-of-diatomic-differential-overlap (NDDO) semiempirical molecular orbital method previously parametrized... 
DISPERSION CORRECTIONS | SEMIEMPIRICAL METHODS | AM1 | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | FORCE-FIELD | TIGHT-BINDING | SCC-DFTB | PARAMETERS | BASIS-SET
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 1995, Volume 117, Issue 45, pp. 11299 - 11308
The energies of 166 molecules, radicals, anions, and cations have been calculated using four recently developed model chemistries: G2, G2(MP2), CBS-4, and... 
GAUSSIAN-2 THEORY | BORON | 1ST-ROW | CHEMISTRY | ATOMS | SET CORRELATION ENERGIES | PROTON AFFINITIES | Thermodynamics | Research | Analysis | Chemical models
Journal Article