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Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2018, Volume 14, Issue 8, pp. 4097 - 4108
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2019, Volume 123, Issue 9, pp. 1840 - 1850
We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [Copan, A. V.; Sokolov, A. Yu. J.... 
SHAKE-UP STATES | WAVE | FUNCTIONAL THEORY | ENERGY | FINE-STRUCTURE | CARBON-MONOXIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | K-SHELL EXCITATION | CHEMISTRY, PHYSICAL | EXCITED-STATES | POLARIZATION PROPAGATOR | Physics - Chemical Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 1, p. 014305
The methylene amidogen radical (H2CN) plays a role in high-energy material combustion and extraterresterial atmospheres. Recent theoretical work has struggled... 
Sensitivity analysis | Energy levels | Contaminants | Clusters | Infrared radiation | Anharmonicity | Vibrational spectra | Investigations | Methylene | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 5, p. 054303
Journal Article
Molecular Physics, ISSN 0026-8976, 10/2015, Volume 113, Issue 19-20, pp. 2992 - 2998
Peroxy radicals (RO 2 ) are intermediates in fuel combustion, where they engage in efficiency-limiting autoignition reactions. They also participate in... 
transition energy | methyl peroxy radical | anharmonic frequencies | equation-of-motion | coupled-cluster
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 5
Peroxyacetyl radical [CH{sub 3}C(O)O{sub 2}] is among the most abundant peroxy radicals in the atmosphere and is involved in OH-radical recycling along with... 
BENCHMARKS | EXCITED STATES | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | CALCULATION METHODS | PEROXYACETYL NITRATE | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | JAHN-TELLER EFFECT | CONFORMATIONAL CHANGES | HYDROXYL RADICALS | SYMMETRY BREAKING | PEROXY RADICALS | SURFACES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2014, Volume 10, Issue 6, pp. 2389 - 2398
We present an extensive benchmark study of density cumulant functional theory (DCFT) for thermochemistry and kinetics of closed- and open-shell molecules. The... 
IRREDUCIBLE BRILLOUIN CONDITIONS | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FERMION SYSTEMS | CHEMISTRY, PHYSICAL | 2 LOWEST STATES | CONTRACTED SCHRODINGER-EQUATIONS | ELECTRON-PAIR APPROXIMATION | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | NATURAL ORBITALS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 2930 - 2938
Density functional theory (DFT) is a widely used method for predicting equilibrium geometries of organometallic compounds involving transition metals, with a... 
VIBRATIONAL FREQUENCIES | CRYSTAL-STRUCTURE | MOLECULAR-STRUCTURES | CHROMIUM HEXACARBONYL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DICOBALT OCTACARBONYL | GAS-PHASE | CHEMISTRY, PHYSICAL | DIMANGANESE DECACARBONYL | EXPERIMENTAL CHARGE-DENSITY | M(CO) M=CR | ELECTRONIC-STRUCTURE
Journal Article
Chemical Physics Letters: X, ISSN 2590-1419, 07/2019, Volume 3, p. 100022
There has been a recent surge of interest in using Gaussian process (GP) regression to model chemical energy surfaces. Herein, we discuss an extension of GP... 
Journal Article
04/2018
A.V. Copan and A.Y. Sokolov, J. Chem. Theory Comput. 14, 4097 (2018) We present a linear-response formulation of density cumulant theory (DCT) that provides a... 
Physics - Chemical Physics
Journal Article
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