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The Journal of chemical physics, ISSN 1089-7690, 2010, Volume 133, Issue 13, pp. 134105 - 134105-11
With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules... 
LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2013, Volume 138, Issue 2, p. 024111
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2009, Volume 130, Issue 6, pp. 064108 - 064108-6
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 12, p. 124902
In this work, we apply quantum mechanics/molecular mechanics (QM/MM) approach to predict core-electron binding energies and chemical shifts of polymers, obtainable via X-ray photoelectron spectroscopy (XPS... 
ELECTRON-BINDING-ENERGIES | POLARIZABILITIES | WAVE-FUNCTIONS | MODEL MOLECULES | POLY(METHYL METHACRYLATE) | PMMA | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | XPS | GAUSSIAN-BASIS SETS | Coupling (molecular) | Organic chemistry | Spectrum analysis | Binding energy | Quantum mechanics | Mechanics | X ray photoelectron spectroscopy | X ray spectra | Polymers | Charge transfer | Polymethyl methacrylate | Monomers
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2007, Volume 126, Issue 23, pp. 234105 - 234105-8
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2011, Volume 134, Issue 17, pp. 171103 - 171103-4
Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF... 
IONIZATION-POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | APPLICABILITY | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | ATOMS | IONS | ENERGIES | GAUSSIAN-BASIS SETS | PHOTOELECTRON-SPECTROSCOPY | Quantum Theory | Anions - chemistry | Electrons
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 04/2015, Volume 17, Issue 16, pp. 10438 - 10453
.... The focus in this part is on high-level quantum chemical calculations of the thermochemical quantities of relatively heavy metabolites such as amino acids/oligopeptides, nucleosides, saccharides... 
Thermodynamics | Solvation | Quantum chemistry | Metabolites | Searching | Mathematical analysis | Tautomers | Metabolism
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 04/2015, Volume 17, Issue 16, pp. 10438 - 10453
.... The focus in this part is on high-level quantum chemical calculations of the thermochemical quantities of relatively heavy metabolites such as amino acids/oligopeptides, nucleosides, saccharides... 
GAS-PHASE BASICITIES | NUCLEIC-ACID BASES | MICROHYDRATED ENVIRONMENT | AMINO-ACIDS | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PART 1 | DENSITY-FUNCTIONAL THERMOCHEMISTRY | PROTON AFFINITIES | CORRELATED AB-INITIO | AQUEOUS-SOLUTION | Models, Molecular | Quantum Theory | Hot Temperature | Hydrogen Bonding | Metabolic Networks and Pathways | Molecular Conformation
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 12/2007, Volume 111, Issue 48, pp. 12057 - 12068
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2018, Volume 149, Issue 16, p. 164102
.... We provide benchmark calculations for NiO and compare our results to both experimental measurements and existing theoretical methods. 
MOLECULAR-SYSTEMS | ENERGY | GROUND-STATE | NIO | INSULATOR | STABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | EXCHANGE | SPECTRA | Nickel oxides | Computer simulation | Size effects
Journal Article