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Journal of Computational Chemistry, ISSN 0192-8651, 09/2016, Volume 37, Issue 25, pp. 2304 - 2315
Energy fitting schemes based on informatics techniques using hierarchical basis sets with small cardinal numbers were numerically investigated to estimate... 
energy fitting scheme | correlation energy | hierarchical basis set | composite model | extrapolation model | TOTAL ATOMIZATION ENERGIES | CORRELATION CUSP | STRUCTURE METHODS MLSEN | CHEMISTRY, MULTIDISCIPLINARY | EXTRAPOLATION | WAVE-FUNCTIONS | ACCURATE CALCULATIONS | CONVERGENCE | ATOMS | MOLECULAR ELECTRONIC-STRUCTURE | GAUSSIAN-BASIS SETS
Journal Article
Russian Journal of Physical Chemistry B, ISSN 1990-7931, 3/2019, Volume 13, Issue 2, pp. 225 - 230
We consider a quantitative framework that joins together a series of key energy parameters of chemical compounds: enthalpy of formation, atomization enthalpy,... 
bond dissociation energy | Chemistry | enthalpy of formation | Physical Chemistry | energy of chemical bonds | atomization enthalpy | enthalpy of formation of radicals | radical reorganization energy
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 12/2016, Volume 135, Issue 12, pp. 1 - 6
Journal Article
Fuel, ISSN 0016-2361, 09/2013, Volume 111, pp. 836 - 844
The paper qualitatively describes processes during the internal flow, discharge of two-phase mixture as well as spray formation with a particular focus on the... 
Effervescent atomization | Atomization efficiency | Two-phase flow | Energy conversion | Twin-fluid atomization | 2-PHASE FLOW | ENERGY & FUELS | PERFORMANCE | LIQUID | NOZZLE | SUSPENSION PLASMA SPRAY | ATOMIZER | BREAKUP | REGIMES | ENGINEERING, CHEMICAL | UNSTEADINESS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 6, p. 064110
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2018, Volume 149, Issue 4, p. 044306
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 2, p. 024302
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 10/2000, Volume 104, Issue 40, pp. 9062 - 9080
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2016, Volume 12, Issue 9, pp. 4296 - 4302
The spurious interaction of an electron with itself self-interaction error-is one of the biggest problems in modern density-functional theory. Some of its most... 
EXCHANGE-ENERGY | HYDROGEN | ACCURATE | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTERACTION ERROR | ELECTRON-AFFINITIES | ATOMS | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS | Orbitals | Energy use | Energy conservation | Minimization | Density functional theory | Atomization | Atomizing | Optimization
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2013, Volume 138, Issue 7, p. 074103
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 03/2014, Volume 140, Issue 11
A purely ab initio potential energy surface (PES) was refined with selected (SO2)-S-32-O-16 HITRAN data. Compared to HITRAN, the root- mean- squares error (... 
HIGH-RESOLUTION ANALYSIS | CORRELATED MOLECULAR CALCULATIONS | MICROWAVE SPECTRUM | SULFUR-DIOXIDE | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXCITED VIBRATIONAL-STATES | COLOGNE DATABASE | ROTATIONAL LEVELS | GAUSSIAN-BASIS SETS | ATOMIZATION ENERGY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2000, Volume 113, Issue 2, pp. 485 - 493
Journal Article