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The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2016, Volume 120, Issue 28, pp. 5706 - 5714
Owing to the steep scaling behavior, highly accurate CCSD­(T) calculations, the contemporary gold standard of quantum chemistry, are prohibitively difficult... 
RELATIVE ENERGIES | ORBITAL METHOD | MOLECULAR TAILORING APPROACH | MINIMA | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LEVEL | LOW-LYING FAMILIES | BASIS-SET CONVERGENCE | AB-INITIO TREATMENT | ELECTRON CORRELATION | Water | Chemical properties | Research | Quantum chemistry | Chemical compounds
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 07/2020, Volume 120, Issue 13, p. n/a
Structures and relative stabilities of neutral acetonitrile clusters up to decamer have been investigated. We used the ABCluster code to thoroughly explore the... 
molecular clusters | relative energy | ABCluster code | temperature effects | DFT functionals | binding energy | acetonitrile clusters
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2015, Volume 143, Issue 21, p. 214103
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2016, Volume 12, Issue 7, pp. 3160 - 3175
In this article, we develop an understanding of how errors from exchange–correlation functionals affect the modeling of noncovalent interactions in... 
RELATIVE ENERGIES | WATER CLUSTERS | LOCALIZATION | WAVE-FUNCTION | ACCURATE | SET | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | BINDING-ENERGIES | DER-WAALS INTERACTIONS | Exchange | Errors | Approximation | Deformation | Computation | Error correction | Monomers | Dispersion
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2017, Volume 13, Issue 9, pp. 4205 - 4215
The ability of atom-centered potentials (ACPs) to improve the modeling of water clusters using density-functional methods is explored. Water-specific ACPs were... 
RELATIVE ENERGIES | CONSISTENT BASIS-SETS | BENCHMARK | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BINDING-ENERGIES | OPTIMIZATION | NONCOVALENT INTERACTIONS | MAIN-GROUP THERMOCHEMISTRY | DER-WAALS INTERACTIONS | WAVE-FUNCTION METHODS
Journal Article
Industrial & Engineering Chemistry Research, ISSN 0888-5885, 12/2018, Volume 57, Issue 51, pp. 17488 - 17495
Density functional theory was used to study the interaction of methyl bromide (MeBr) and water with a large number metal catecholates. Differences in the... 
ENGINEERING, CHEMICAL | BROMOMETHANE | ACTIVATED CARBON | EMISSIONS | CO2 | GAS | DECOMPOSITION | ORGANIC FRAMEWORKS | CAPTURE | AMMONIA ADSORPTION | RELATIVE-HUMIDITY | Engineering
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2017, Volume 146, Issue 1, p. 014105
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2017, Volume 13, Issue 5, pp. 2010 - 2020
The many-body expansion (MBE) method is the basis of many fragment-based methods and is widely applied to the computation of large molecular systems. To reach... 
DENSITY FUNCTIONALS | QUANTUM-MECHANICAL CALCULATION | RELATIVE ENERGIES | MOLECULAR-ORBITAL METHOD | FRAGMENTATION APPROACH | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | COMPUTATIONAL METHOD | BINDING-ENERGIES | WAVE-FUNCTION METHODS
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 11/2011, Volume 76, Issue 21, pp. 8913 - 8921
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2013, Volume 9, Issue 11, pp. 4844 - 4852
The many-body convergence of the dipole moment and the dipole–dipole polarizability of water is investigated. It is found that, for systems of low symmetry... 
RELATIVE ENERGIES | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SUM-FREQUENCY GENERATION | CHEMISTRY, PHYSICAL | FORCE-FIELD | BINDING-ENERGIES | GAUSSIAN-BASIS SETS | INTERMOLECULAR INTERACTIONS | DIPOLE-MOMENTS | CELL BIOLOGY
Journal Article
THEORETICAL CHEMISTRY ACCOUNTS, ISSN 1432-881X, 10/2011, Volume 130, Issue 2-3, pp. 341 - 352
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2011, Volume 135, Issue 21, pp. 214308 - 214308-18
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 01/2005, Volume 11, Issue 2, pp. 619 - 627
Solutions of FeIII salts and β‐keto esters have been investigated by means of electrospray ionization mass spectrometry. The complexes formed in such solutions... 
Michael addition | iron | mass spectrometry | enolates | electrospray ionization | keto esters | Keto esters | Iron | Mass spectrometry | Electrospray ionization | Enolates | ORGANIC-MOLECULES | 1,3-DICARBONYL COMPOUNDS | CHEMISTRY, MULTIDISCIPLINARY | 2-LIGAND COMPLEXES | AQUEOUS-SOLUTION | BOND-DISSOCIATION ENERGIES | RELATIVE BINDING-ENERGIES | GAS-PHASE | ENONES | IONIZATION | ACIDITY
Journal Article
ChemistryOpen, ISSN 2191-1363, 02/2019, Volume 8, Issue 2, pp. 210 - 218
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2012, Volume 131, Issue 3, pp. 1 - 18
Journal Article
Food and Bioproducts Processing, ISSN 0960-3085, 01/2015, Volume 93, pp. 58 - 68
Journal Article