1986, ISBN 0471812412, xviii, 548
Book
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 321 - 370
TRANSITION-METAL-COMPLEXES | INTRAMOLECULAR ELECTRON-TRANSFER | GENERALIZED-GRADIENT-APPROXIMATION | POTENTIAL-ENERGY SURFACES | TRANSFER EXCITED-STATES | AB-INITIO CALCULATIONS | MOLECULAR-ORBITAL THEORY | KOHN-SHAM METHOD | CHEMISTRY, MULTIDISCIPLINARY | EXCHANGE COUPLING-CONSTANTS | SELF-INTERACTION CORRECTION | Usage | Spin coupling | Analysis | Density functionals | Research | Charge transfer | Electron spin | Excited state chemistry
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2015, Volume 11, Issue 2, pp. 568 - 580
We introduce embedded mean-field theory (EMFT), an approach that flexibly allows for the embedding of one mean-field theory in another without the need to...
HYDROGEN EVOLUTION | AUXILIARY BASIS-SETS | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | WALLED CARBON NANOTUBES | HARTREE-FOCK | DIRECT INVERSION
HYDROGEN EVOLUTION | AUXILIARY BASIS-SETS | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | WALLED CARBON NANOTUBES | HARTREE-FOCK | DIRECT INVERSION
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2014, Volume 4, Issue 4, pp. 325 - 362
Subsystem density‐functional theory (subsystem DFT) has developed into a powerful alternative to Kohn–Sham DFT for quantum chemical calculations of complex...
CORRECT ASYMPTOTIC-BEHAVIOR | EXCITATION-ENERGIES | EXCHANGE-CORRELATION POTENTIALS | ATOMIC DEFORMATION MODEL | BONDING-INDUCED SHIFTS | KOHN-SHAM EQUATIONS | MOLECULAR-ORBITAL METHOD | MATHEMATICAL & COMPUTATIONAL BIOLOGY | OPTIMIZED EFFECTIVE POTENTIALS | KINETIC-ENERGY FUNCTIONALS | CONSTRAINED ELECTRON-DENSITY | CHEMISTRY, MULTIDISCIPLINARY | Quantum chemistry | Mathematical analysis | Theories | Computer applications | Embedding | Materials science | Density functional theory | Materials technology | Electron density | Polymers | Complex systems | Density
CORRECT ASYMPTOTIC-BEHAVIOR | EXCITATION-ENERGIES | EXCHANGE-CORRELATION POTENTIALS | ATOMIC DEFORMATION MODEL | BONDING-INDUCED SHIFTS | KOHN-SHAM EQUATIONS | MOLECULAR-ORBITAL METHOD | MATHEMATICAL & COMPUTATIONAL BIOLOGY | OPTIMIZED EFFECTIVE POTENTIALS | KINETIC-ENERGY FUNCTIONALS | CONSTRAINED ELECTRON-DENSITY | CHEMISTRY, MULTIDISCIPLINARY | Quantum chemistry | Mathematical analysis | Theories | Computer applications | Embedding | Materials science | Density functional theory | Materials technology | Electron density | Polymers | Complex systems | Density
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3669 - 3680
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions...
PERTURBATION-THEORY | WAVE-FUNCTIONS | SELF-CONSISTENT-FIELD | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY-LEVELS | CHEMISTRY, PHYSICAL | CAS-DFT | BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK
PERTURBATION-THEORY | WAVE-FUNCTIONS | SELF-CONSISTENT-FIELD | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY-LEVELS | CHEMISTRY, PHYSICAL | CAS-DFT | BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK
Journal Article
Nanoscale, ISSN 2040-3364, 12/2014, Volume 6, Issue 24, pp. 14617 - 14621
Our studies show that VSi12- adopts a V-centered hexagonal prism with a singlet spin state. The addition of the second V atom leads to a capped hexagonal...
GENETIC ALGORITHMS | STATES | PHYSICS, APPLIED | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | RULE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-ORBITAL CALCULATIONS
GENETIC ALGORITHMS | STATES | PHYSICS, APPLIED | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | RULE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-ORBITAL CALCULATIONS
Journal Article
2004, 2nd ed., ISBN 0470091827, xx, 596
Book
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 9, pp. 971 - 979
In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1–3)...
NLO | DFT | alkaline‐earth | double cage excess electron compounds | transition metal | alkaline-earth | ATOMS K | MOLECULAR-ORBITAL METHODS | NANOMATERIALS | CATALYST | CHEMISTRY, MULTIDISCIPLINARY | INTRAMOLECULAR CHARGE-TRANSFER | NLO RESPONSES | HYPERPOLARIZABILITIES | DYNAMIC DIPOLE POLARIZABILITIES | BASIS-SETS | FORMALDEHYDE
NLO | DFT | alkaline‐earth | double cage excess electron compounds | transition metal | alkaline-earth | ATOMS K | MOLECULAR-ORBITAL METHODS | NANOMATERIALS | CATALYST | CHEMISTRY, MULTIDISCIPLINARY | INTRAMOLECULAR CHARGE-TRANSFER | NLO RESPONSES | HYPERPOLARIZABILITIES | DYNAMIC DIPOLE POLARIZABILITIES | BASIS-SETS | FORMALDEHYDE
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2008, Volume 112, Issue 2, pp. 405 - 413
We introduce a new method for optimizing minimal energy conical intersections (MECIs), based on a sequential penalty constrained optimization in conjunction...
BASIS SETS | LOCATION | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | ANALYTIC EVALUATION | POTENTIAL-ENERGY SURFACES | AB-INITIO | CHEMISTRY, PHYSICAL | EXCITED-STATE DYNAMICS | CIS-TRANS PHOTOISOMERIZATION | INTERACTION WAVE-FUNCTIONS | Usage | Perturbation (Mathematics)
BASIS SETS | LOCATION | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | ANALYTIC EVALUATION | POTENTIAL-ENERGY SURFACES | AB-INITIO | CHEMISTRY, PHYSICAL | EXCITED-STATE DYNAMICS | CIS-TRANS PHOTOISOMERIZATION | INTERACTION WAVE-FUNCTIONS | Usage | Perturbation (Mathematics)
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2010, Volume 132, Issue 11, pp. 110902 - 110902-7
Current and emerging research areas in electronic structure theory promise to greatly extend the scope and quality of quantum chemical computations. Two...
AUXILIARY BASIS-SETS | dispersion relations | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | quantum chemistry | CHEMISTRY, PHYSICAL | SIZE-EXTENSIVE MODIFICATION | FRAGMENT POTENTIAL METHOD | KOHN-SHAM ORBITALS | extrapolation | electron correlations | MOLECULAR-ORBITAL METHOD | density functional theory | electronic structure | DENSITY-FUNCTIONAL-THEORY | ADAPTED PERTURBATION-THEORY | CONSISTENT WAVE-FUNCTIONS | VAN-DER-WAALS | COUPLED-CLUSTER THEORY
AUXILIARY BASIS-SETS | dispersion relations | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | quantum chemistry | CHEMISTRY, PHYSICAL | SIZE-EXTENSIVE MODIFICATION | FRAGMENT POTENTIAL METHOD | KOHN-SHAM ORBITALS | extrapolation | electron correlations | MOLECULAR-ORBITAL METHOD | density functional theory | electronic structure | DENSITY-FUNCTIONAL-THEORY | ADAPTED PERTURBATION-THEORY | CONSISTENT WAVE-FUNCTIONS | VAN-DER-WAALS | COUPLED-CLUSTER THEORY
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2017, Volume 8, Issue 10, pp. 2200 - 2205
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods....
MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | INFINITE DIMENSIONS | GREENS-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LIMIT | PERTURBATION-THEORY | MEAN-FIELD THEORY | BENCHMARK | EXPANSION | SYSTEMS | BASIS-SETS
MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | INFINITE DIMENSIONS | GREENS-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LIMIT | PERTURBATION-THEORY | MEAN-FIELD THEORY | BENCHMARK | EXPANSION | SYSTEMS | BASIS-SETS
Journal Article
1965, Frontiers in chemistry, ix, 273 p. illus.
Book
1975, ISBN 0306307790, xiii, 576
Book
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2018, Volume 122, Issue 38, pp. 7620 - 7627
Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines...
AXIALLY SUBSTITUTED SUBPHTHALOCYANINES | DESIGN | APPROXIMATION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | HETEROJUNCTION SOLAR-CELLS | EXCHANGE | INHOMOGENEOUS ELECTRON-GAS | ORGANIC PHOTOVOLTAICS
AXIALLY SUBSTITUTED SUBPHTHALOCYANINES | DESIGN | APPROXIMATION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | HETEROJUNCTION SOLAR-CELLS | EXCHANGE | INHOMOGENEOUS ELECTRON-GAS | ORGANIC PHOTOVOLTAICS
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 06/2019, Volume 123, Issue 22, pp. 4785 - 4795
Research within density functional theory (DFT) has led to a large set of conceptual and computational methodologies to explore and understand the electronic...
CONSISTENT-FIELD THEORY | APPROXIMATION | MOLECULAR-ORBITAL METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | SCHEMES
CONSISTENT-FIELD THEORY | APPROXIMATION | MOLECULAR-ORBITAL METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | SCHEMES
Journal Article