Theoretical Chemistry Accounts, ISSN 1432-881X, 2/2011, Volume 128, Issue 3, pp. 295 - 305

We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe...

Double zeta | Electron affinities | Diffuse functions | Barrier heights | Triple zeta | Quadruple zeta | Theoretical and Computational Chemistry | Chemistry | Electronic structure | Minimally augmented basis set | Physical Chemistry | DBH24/08 database | ma-TZVP | Ionization potentials | Density functional theory | Bond dissociation energies | S22A database | Inorganic Chemistry | Basis sets | Noncovalent interactions | Organic Chemistry | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | ORBITAL METHODS | CONSISTENT BASIS-SETS | ATOMS | DIFFUSE BASIS-SETS | GAUSSIAN-BASIS SETS | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | DENSITY-FUNCTIONAL THEORY | Ionization

Double zeta | Electron affinities | Diffuse functions | Barrier heights | Triple zeta | Quadruple zeta | Theoretical and Computational Chemistry | Chemistry | Electronic structure | Minimally augmented basis set | Physical Chemistry | DBH24/08 database | ma-TZVP | Ionization potentials | Density functional theory | Bond dissociation energies | S22A database | Inorganic Chemistry | Basis sets | Noncovalent interactions | Organic Chemistry | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | ORBITAL METHODS | CONSISTENT BASIS-SETS | ATOMS | DIFFUSE BASIS-SETS | GAUSSIAN-BASIS SETS | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | DENSITY-FUNCTIONAL THEORY | Ionization

Journal Article

Physical Chemistry Chemical Physics, ISSN 1463-9076, 3/2011, Volume 13, Issue 13, pp. 563 - 5641

...) for any type of Gaussian basis set. The ICP is a measure of the momentum density of electrons and it can be obtained from inelastic X-ray scattering experiments employing synchrotron radiation...

ELECTRON MOMENTUM DENSITY | WAVE-FUNCTIONS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | GENERALIZED GRADIENT APPROXIMATION | ASYMPTOTIC-BEHAVIOR | EXPECTATION VALUES

ELECTRON MOMENTUM DENSITY | WAVE-FUNCTIONS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | GENERALIZED GRADIENT APPROXIMATION | ASYMPTOTIC-BEHAVIOR | EXPECTATION VALUES

Journal Article

Physical Chemistry Chemical Physics, ISSN 1463-9076, 05/2015, Volume 17, Issue 18, pp. 12146 - 12160

The goal of this work is to develop a gradient approximation to the exchange-correlation functional of Kohn-Sham density functional theory for treating...

DENSITY FUNCTIONALS | BENCHMARK SET | EFFECTIVE CORE POTENTIALS | CONSISTENT BASIS-SETS | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | ORGANIC FRAMEWORK | CORRELATION ENERGIES | GAUSSIAN-BASIS SETS | GENERALIZED GRADIENT APPROXIMATION | Exchange | Training | Borides | Databases | Approximation | Mathematical analysis | Catalysis | Bond energy

DENSITY FUNCTIONALS | BENCHMARK SET | EFFECTIVE CORE POTENTIALS | CONSISTENT BASIS-SETS | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | ORGANIC FRAMEWORK | CORRELATION ENERGIES | GAUSSIAN-BASIS SETS | GENERALIZED GRADIENT APPROXIMATION | Exchange | Training | Borides | Databases | Approximation | Mathematical analysis | Catalysis | Bond energy

Journal Article

Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 05/2015, Volume 17, Issue 18, pp. 12146 - 12160

The goal of this work is to develop a gradient approximation to the exchange-correlation functional of Kohn-Sham density functional theory for treating...

synthesis (novel materials) | materials and chemistry by design | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | catalysis (heterogeneous)

synthesis (novel materials) | materials and chemistry by design | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | catalysis (heterogeneous)

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2011, Volume 7, Issue 1, pp. 10 - 18

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z...

Quantum Electronic Structure | AUXILIARY BASIS-SETS | ORBITAL METHODS | CONSISTENT BASIS-SETS | BENCHMARK | ATOMS ALUMINUM | PERTURBATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLLER-PLESSET CALCULATIONS | DIFFUSE BASIS-SETS | ENERGIES | GAUSSIAN-BASIS SETS

Quantum Electronic Structure | AUXILIARY BASIS-SETS | ORBITAL METHODS | CONSISTENT BASIS-SETS | BENCHMARK | ATOMS ALUMINUM | PERTURBATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLLER-PLESSET CALCULATIONS | DIFFUSE BASIS-SETS | ENERGIES | GAUSSIAN-BASIS SETS

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2010, Volume 6, Issue 9, pp. 2872 - 2887

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies and zero-point energies have been determined for 145 electronic model...

Thermodynamics | QUADRATIC CONFIGURATION-INTERACTION | SEMIEMPIRICAL METHODS | CORRELATED MOLECULAR CALCULATIONS | ZERO-POINT ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | GENERALIZED GRADIENT APPROXIMATION | HYBRID META

Thermodynamics | QUADRATIC CONFIGURATION-INTERACTION | SEMIEMPIRICAL METHODS | CORRELATED MOLECULAR CALCULATIONS | ZERO-POINT ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | GENERALIZED GRADIENT APPROXIMATION | HYBRID META

Journal Article

Chemical Physics Letters, ISSN 0009-2614, 06/2019, Volume 724, pp. 29 - 34

....•We evidenced the robustness of dual descriptor with ten basis sets. The finite difference approximation (FDA...

FMOA | Diffuse functions | Orbital relaxation effects | Local reactivity | Dual descriptor | Conceptual DFT | WAVE-FUNCTIONS | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | FORMULA

FMOA | Diffuse functions | Orbital relaxation effects | Local reactivity | Dual descriptor | Conceptual DFT | WAVE-FUNCTIONS | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | FORMULA

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2011, Volume 7, Issue 6, pp. 1667 - 1676

We introduce a new database called TSG48 containing 48 transition state geometrical data (in particular, internuclear distances in transition state structures)...

Quantum Electronic Structure | ADIABATIC CONNECTION | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | POTENTIAL-ENERGY SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | BARRIER HEIGHTS | NONCOVALENT INTERACTIONS | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

Quantum Electronic Structure | ADIABATIC CONNECTION | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | POTENTIAL-ENERGY SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | BARRIER HEIGHTS | NONCOVALENT INTERACTIONS | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

Journal Article

Chemical Science, ISSN 2041-6520, 11/2011, Volume 2, Issue 11, pp. 2199 - 2213

We present a new formulation of variational transition state theory (VTST) called multi-structural VTST (MS-VTST) and the use of this to calculate the rate...

VIBRATIONAL FREQUENCIES | MULTICONFIGURATION MOLECULAR-MECHANICS | CHEMICAL-REACTION RATES | STATISTICAL THERMODYNAMICS | DIFFUSE BASIS-SETS | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | CHEMISTRY, MULTIDISCIPLINARY | MM3 FORCE-FIELD | GAUSSIAN-BASIS SETS | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

VIBRATIONAL FREQUENCIES | MULTICONFIGURATION MOLECULAR-MECHANICS | CHEMICAL-REACTION RATES | STATISTICAL THERMODYNAMICS | DIFFUSE BASIS-SETS | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | CHEMISTRY, MULTIDISCIPLINARY | MM3 FORCE-FIELD | GAUSSIAN-BASIS SETS | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 6, p. 064110

As electronic structure methods are being used to obtain quantitatively accurate reaction energies and barrier heights for increasingly larger systems, the choice of an efficient basis set is becoming more critical...

MOLECULAR CALCULATIONS | THERMOCHEMICAL KINETICS | BENCHMARK DATABASE | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIZATION ENERGIES | MOLLER-PLESSET THEORY | DIFFUSE BASIS FUNCTIONS | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | 2ND-ORDER PERTURBATION-THEORY | Correlation | Electronic structure | Basis functions | Mathematical analysis | Barriers | Estimating | Strategy | Excitation

MOLECULAR CALCULATIONS | THERMOCHEMICAL KINETICS | BENCHMARK DATABASE | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIZATION ENERGIES | MOLLER-PLESSET THEORY | DIFFUSE BASIS FUNCTIONS | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | 2ND-ORDER PERTURBATION-THEORY | Correlation | Electronic structure | Basis functions | Mathematical analysis | Barriers | Estimating | Strategy | Excitation

Journal Article

The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2011, Volume 115, Issue 13, pp. 2811 - 2829

...s. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation...

A: Molecular Structure, Quantum Chemistry, General Theory | DENSITY FUNCTIONALS | VIBRATIONAL FREQUENCIES | MECHANISM | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | CLUSTER CONNECTED-QUADRUPLES | MAIN-GROUP THERMOCHEMISTRY | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | Computational chemistry | Chemical reactions | Chemical properties | Analysis | Methanol | Electric properties | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

A: Molecular Structure, Quantum Chemistry, General Theory | DENSITY FUNCTIONALS | VIBRATIONAL FREQUENCIES | MECHANISM | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | CLUSTER CONNECTED-QUADRUPLES | MAIN-GROUP THERMOCHEMISTRY | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | Computational chemistry | Chemical reactions | Chemical properties | Analysis | Methanol | Electric properties | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 12/2013, Volume 139, Issue 21, p. 214109

In the development and application of dispersion-corrected density-functional theory, the effects of basis set incompleteness have been largely mitigated through the use of very large, nearly-complete basis sets...

HARTREE-FOCK MODEL | THERMOCHEMICAL KINETICS | MOLECULAR-ORBITAL METHODS | CONSISTENT BASIS-SETS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | ZETA-VALENCE QUALITY | DER-WAALS INTERACTIONS | GAUSSIAN-BASIS SETS | INTERMOLECULAR INTERACTIONS | Polarization | Electronics | Density functional theory | Dipole moments | Quantum theory | Dispersion | Personal computers | Density

HARTREE-FOCK MODEL | THERMOCHEMICAL KINETICS | MOLECULAR-ORBITAL METHODS | CONSISTENT BASIS-SETS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | ZETA-VALENCE QUALITY | DER-WAALS INTERACTIONS | GAUSSIAN-BASIS SETS | INTERMOLECULAR INTERACTIONS | Polarization | Electronics | Density functional theory | Dipole moments | Quantum theory | Dispersion | Personal computers | Density

Journal Article

The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2012, Volume 116, Issue 1, pp. 297 - 308

We propose a new formulation of variational transition state theory called multipath variational transition state theory (MP-VTST). We employ this new...

A: Kinetics, Spectroscopy | VIBRATIONAL FREQUENCIES | CHEMICAL-REACTIONS | ORBITAL METHODS | MULTICONFIGURATION MOLECULAR-MECHANICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | MM3 FORCE-FIELD | GAUSSIAN-BASIS SETS | Potential energy | Measurement | Density functionals | Usage | Research | Transition state (Chemistry) | Formulations | Rate constants | Mathematical analysis | Isomerization | Anharmonicity | Density | Radicals | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

A: Kinetics, Spectroscopy | VIBRATIONAL FREQUENCIES | CHEMICAL-REACTIONS | ORBITAL METHODS | MULTICONFIGURATION MOLECULAR-MECHANICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | MM3 FORCE-FIELD | GAUSSIAN-BASIS SETS | Potential energy | Measurement | Density functionals | Usage | Research | Transition state (Chemistry) | Formulations | Rate constants | Mathematical analysis | Isomerization | Anharmonicity | Density | Radicals | biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

Journal Article

ORGANOMETALLICS, ISSN 0276-7333, 01/2020, Volume 39, Issue 1, pp. 25 - 33

Despite the wide use of transmetalation reactions in organic and organometallic synthesis, little is known about the involved intermediates and mechanisms....

HYBRID DFT | AUXILIARY BASIS-SETS | COUPLING REACTIONS | CONSISTENT BASIS-SETS | GAS-PHASE | CHEMISTRY, ORGANIC | DIFFUSE BASIS-SETS | HARTREE-FOCK | EFFICIENT | MASS-SPECTROMETRY | RI-MP2 | CHEMISTRY, INORGANIC & NUCLEAR

HYBRID DFT | AUXILIARY BASIS-SETS | COUPLING REACTIONS | CONSISTENT BASIS-SETS | GAS-PHASE | CHEMISTRY, ORGANIC | DIFFUSE BASIS-SETS | HARTREE-FOCK | EFFICIENT | MASS-SPECTROMETRY | RI-MP2 | CHEMISTRY, INORGANIC & NUCLEAR

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 08/2013, Volume 113, Issue 15, pp. 1899 - 1918

Numerical atom-centered basis sets (orbitals) (NAO) are known for their compactness and rapid convergence in the Hartree-Fock and density-functional theory (DFT...

hydrogen bonding | basis set convergence | correlation-consistent basis sets | water dimmer | methane dimmer | basis set superposition error | numerical atom-centered basis sets | noncovalent interactions | diffuse functions | random phase approximation | QUANTUM SCIENCE & TECHNOLOGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | VIBRATIONAL-SPECTRA | MOLECULAR-ORBITAL CALCULATIONS | PERTURBATION-THEORY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CONSISTENT BASIS-SETS | SUPERPOSITION ERROR | DENSITY-FUNCTIONAL THEORY | EFFICIENT | GAUSSIAN-BASIS SETS | 2ND-ORDER MOLLER-PLESSET

hydrogen bonding | basis set convergence | correlation-consistent basis sets | water dimmer | methane dimmer | basis set superposition error | numerical atom-centered basis sets | noncovalent interactions | diffuse functions | random phase approximation | QUANTUM SCIENCE & TECHNOLOGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | VIBRATIONAL-SPECTRA | MOLECULAR-ORBITAL CALCULATIONS | PERTURBATION-THEORY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CONSISTENT BASIS-SETS | SUPERPOSITION ERROR | DENSITY-FUNCTIONAL THEORY | EFFICIENT | GAUSSIAN-BASIS SETS | 2ND-ORDER MOLLER-PLESSET

Journal Article

The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2018, Volume 9, Issue 21, pp. 6185 - 6190

Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the...

STATES | ATTACHMENT | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE INTERSTELLAR BANDS | NANOSCIENCE & NANOTECHNOLOGY | SPECTROSCOPY | ATOMS | BASIS-SETS | SPECTRUM | EQUATION | VALENCE | MP2 ENERGY

STATES | ATTACHMENT | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE INTERSTELLAR BANDS | NANOSCIENCE & NANOTECHNOLOGY | SPECTROSCOPY | ATOMS | BASIS-SETS | SPECTRUM | EQUATION | VALENCE | MP2 ENERGY

Journal Article

Journal of the American Chemical Society, ISSN 0002-7863, 02/2013, Volume 135, Issue 7, pp. 2845 - 2852

Fructose has been examined under isolation conditions using a combination of UV ultrafast laser vaporization and Fourier-transform microwave (FT-MW)...

DENSITY FUNCTIONALS | HYDRATED MONOSACCHARIDES | MOLECULAR-STRUCTURE | CRYSTAL-STRUCTURE | AB-INITIO | GAS-PHASE | DIFFUSE BASIS-SETS | SPECTRAL SIGNATURES | ALPHA-L-FUCOPYRANOSIDE | CHEMISTRY, MULTIDISCIPLINARY | BETA-FURANOSE FORM | Quantum Theory | Molecular Conformation | Fructose - chemistry | Usage | Analysis | Density functionals | Fourier transform infrared spectroscopy | Research | Structure | Hydrogen bonding | Fructose

DENSITY FUNCTIONALS | HYDRATED MONOSACCHARIDES | MOLECULAR-STRUCTURE | CRYSTAL-STRUCTURE | AB-INITIO | GAS-PHASE | DIFFUSE BASIS-SETS | SPECTRAL SIGNATURES | ALPHA-L-FUCOPYRANOSIDE | CHEMISTRY, MULTIDISCIPLINARY | BETA-FURANOSE FORM | Quantum Theory | Molecular Conformation | Fructose - chemistry | Usage | Analysis | Density functionals | Fourier transform infrared spectroscopy | Research | Structure | Hydrogen bonding | Fructose

Journal Article

The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2015, Volume 119, Issue 41, pp. 23373 - 23378

In the past decade, radical polymers have been confirmed as promising materials for secondary batteries. Thanks to their processability and structure...

OXIDATION POTENTIALS | ELECTRODE MATERIALS | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | GREENS-FUNCTION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CATHODE MATERIALS | MP2 CALCULATIONS | MOLECULES | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | RECHARGEABLE LITHIUM BATTERIES | Physics

OXIDATION POTENTIALS | ELECTRODE MATERIALS | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | GREENS-FUNCTION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CATHODE MATERIALS | MP2 CALCULATIONS | MOLECULES | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | RECHARGEABLE LITHIUM BATTERIES | Physics

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 02/2017, Volume 146, Issue 6, p. 064301

Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in...

DIATOMIC-MOLECULES | POLYATOMIC-MOLECULES | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DEGENERATE PERTURBATION-THEORY | CONICAL INTERSECTION DYNAMICS | DIFFUSE BASIS FUNCTIONS | GAUSSIAN-BASIS SETS | DIRECT DIABATIZATION | ELECTRONIC STATES | Angles (geometry) | Potential energy | Anchors | Perturbation theory | Couplings | Electronic structure | Mathematical analysis | Molecular dynamics | Photodissociation | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

DIATOMIC-MOLECULES | POLYATOMIC-MOLECULES | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DEGENERATE PERTURBATION-THEORY | CONICAL INTERSECTION DYNAMICS | DIFFUSE BASIS FUNCTIONS | GAUSSIAN-BASIS SETS | DIRECT DIABATIZATION | ELECTRONIC STATES | Angles (geometry) | Potential energy | Anchors | Perturbation theory | Couplings | Electronic structure | Mathematical analysis | Molecular dynamics | Photodissociation | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Journal Article

<