Works matching DE "ATOMIC orbitals"
Results: 899
Electronic Structure of Bismuth Ferromanganite BiFe<sub>0.5</sub>Mn<sub>0.5</sub>O<sub>3</sub>.
- Published in:
- Semiconductors, 2024, v. 58, n. 13, p. 1054, doi. 10.1134/S1063782624700040
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- Article
Generation of six-lobe photoelectron angular distribution via three-leaf clover laser field.
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- Optical & Quantum Electronics, 2024, v. 56, n. 11, p. 1, doi. 10.1007/s11082-024-07768-8
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- Article
The first-principles study on electronic transport mechanism in palladium decorated graphene for inert gas sensing.
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- Optical & Quantum Electronics, 2024, v. 56, n. 3, p. 1, doi. 10.1007/s11082-023-05934-y
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- Article
Why do prima facie intuitive theories work in organic chemistry?
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- Foundations of Chemistry, 2023, v. 25, n. 3, p. 359, doi. 10.1007/s10698-023-09470-1
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- Article
Charles S. McCaw: Orbitals with applications in atomic spectra, 2nd edition: World Scientific Press, Singapore, 2020.
- Published in:
- 2021
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- Book Review
Response to Geoffrey Neuss on how to teach the 4s and 3d orbital conundrum.
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- Foundations of Chemistry, 2021, v. 23, n. 2, p. 247, doi. 10.1007/s10698-021-09395-7
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- Article
Wave-mechanical model for chemistry.
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- Foundations of Chemistry, 2015, v. 17, n. 3, p. 247, doi. 10.1007/s10698-015-9225-0
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- Article
Using logic to define the Aufbau-Hund-Pauli relation: a guide to teaching orbitals as a single, natural, unfragmented rule-set.
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- Foundations of Chemistry, 2014, v. 16, n. 2, p. 93, doi. 10.1007/s10698-012-9176-7
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- Article
Studies on the structural and electronic characteristics of alkaline-earth metal Mg<sub>n+1</sub> and BaMg<sub>n</sub> (n = 2–10) clusters and their anions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02928-z
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- Article
The reliability of the small-core lanthanide effective core potentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02867-9
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- Article
Molecular fingerprints based on Jacobi expansions of electron densities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 2, p. 1, doi. 10.1007/s00214-020-02708-7
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- Article
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02645-5
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- Article
Bonding analysis of the effect of strain on trigger bonds in organic-cage energetic materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 6, p. 1, doi. 10.1007/s00214-020-02604-0
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- Article
Instability in pyramidal-tetrahedral structure including elements from group 14 induced by pseudo-Jahn-Teller effect.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2402-1
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- Article
Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2386-x
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- Article
Ground-state energy for confined H<sub>2</sub>: a variational approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 5, p. 1, doi. 10.1007/s00214-018-2243-y
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- Article
Quantum chemistry as a tool to assess energetic and spectroscopic properties of C1 and C2 hydrocarbons in MOF-74-Mg.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2227-y
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- Article
Generalization of the periodic LCAO approach in the CRYSTAL code to <italic>g</italic>-type orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 2, p. 0, doi. 10.1007/s00214-018-2200-9
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- Article
Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1942-5
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- Article
Confined two-electron systems: excited singlet and triplet S states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1598-y
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- Article
Construction of complex STO- NG basis sets by the method of least squares and their applications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 9, p. 1, doi. 10.1007/s00214-014-1521-6
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- Article
DFT-steric-based energy decomposition analysis of intermolecular interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1484-7
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- Article
Atomic three- and four-body recurrence formulas and related summations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1475-8
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- Article
The Wuppertal multireference configuration interaction (MRD-CI) program system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1468-7
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- Article
A perspective on the localizability of Hartree-Fock orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1417-x
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- Article
Electronic spectra of EuF studied by a four-component relativistic configuration interaction method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1230-y
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- Article
Density-functional expansion methods: grand challenges.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1145-7
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- Article
Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 685, doi. 10.1007/s00214-011-0939-3
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- Article
Generalized electron number distribution functions: real space versus orbital space descriptions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 433, doi. 10.1007/s00214-010-0809-4
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- Article
The role of orbital transformations in coupled-pair functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 311, doi. 10.1007/s00214-009-0719-5
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- Article
Relativistic effects on the Fukui function.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 3, p. 195, doi. 10.1007/s00214-009-0722-x
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- Article
Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 3, p. 211, doi. 10.1007/s00214-010-0748-0
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- Article
The optimum contraction of basis sets for calculating spin–spin coupling constants.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 371, doi. 10.1007/s00214-009-0699-5
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- Article
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 289, doi. 10.1007/s00214-010-0733-7
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- Article
Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 1/2, p. 75, doi. 10.1007/s00214-009-0676-z
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- Article
Computational methods for analysis of an unsaturated carbocycle: heptafulvene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 1/2, p. 55, doi. 10.1007/s00214-009-0675-0
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- Article
Theoretical study in gas phase of linear and nonlinear optical properties of the ortho-, meta- and para-nitrophenol isomers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 1/2, p. 27, doi. 10.1007/s00214-009-0668-z
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- Article
A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 269, doi. 10.1007/s00214-009-0514-3
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- Publication type:
- Article
Current functional theory for multi-electron configuration.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 555, doi. 10.1007/s00214-009-0640-y
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- Article
Revised relativistic basis sets for the 5 d elements Hf–Hg.
- Published in:
- 2010
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- Publication type:
- Letter
Ab initio excited states calculations of Kr, probing semi-empirical modelling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 169, doi. 10.1007/s00214-009-0595-z
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- Publication type:
- Article
On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 127, doi. 10.1007/s00214-008-0492-x
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- Publication type:
- Article
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for pentavalent and hexavalent actinide elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 297, doi. 10.1007/s00214-008-0477-9
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- Article
Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH<sub>4</sub> and OsH<sub>4</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 85, doi. 10.1007/s00214-007-0302-x
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- Article
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 281, doi. 10.1007/s00214-007-0308-4
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- Article
Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 119, doi. 10.1007/s00214-007-0309-3
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- Article
A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 1-3, p. 245, doi. 10.1007/s00214-006-0234-x
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- Article
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 845, doi. 10.1007/s00214-007-0330-6
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- Article
Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 959, doi. 10.1007/s00214-007-0379-2
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- Article
Metal–metal bonding in Re<sub>2</sub>Cl from the analysis of domain averaged fermi holes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 4, p. 791, doi. 10.1007/s00214-007-0329-z
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- Publication type:
- Article