- Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: the Effect of Solvation, Method, Basis Set, and Transition Moment Gauge
2024/08/14 by Jorge C. Garcia-Alvarez, Samer Gozem · 1 voice
Physics and Astronomy · Chemistry · Mathematics · #Spectroscopy and Quantum Chemical Studies #Photochemistry and Electron Transfer Studies #Advanced Chemical Physics Studies #Solvation #Basis set #Moment (physics) #Basis (linear algebra) #Gauge (firearms) #Set (abstract data type) #Chemical physics #Molecule #Organic molecules #Computational chemistry #Absorption (acoustics) #Chemistry #Electronic structure #Statistical physics #Materials science #Molecular physics #Atomic physics #Physics #Computer science #Quantum mechanics #Mathematics #Organic chemistry
- Relativistic effects on inversion barriers of pyramidal group 15 hydrides
2018/01/04 by Régis T. Santiago, Roberto L. A. Haiduke · 2 citations
Physics and Astronomy · Chemistry · Mathematics · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Inorganic Fluorides and Related Compounds #Relativistic quantum chemistry #Chemistry #Scalar (mathematics) #Planar #Basis set #Ground state #Coupled cluster #Molecule #Electronic structure #Wave function #Atomic physics #Physics #Computational chemistry #Geometry #Density functional theory #Mathematics
- 4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra
2016/09/13 by Davi H. T. Amador, Davi H.T. Amador, Heibbe C.B. de Oliveira +6 · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic orbital #Atomic physics #Basis set #Chemistry #Computational chemistry #Diatomic molecule #Electron #Inorganic Fluorides and Related Compounds #Molecular orbital #Molecular physics #Molecule #Physics #Quantum mechanics #Rotational–vibrational spectroscopy #Spectral line
- Understanding density functional theory (DFT) and completing it in practice
2014/12/01 by Diola Bagayoko · 1 citation
Physics and Astronomy · Materials Science · Mathematics · Chemistry · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Surface and Thin Film Phenomena #Density functional theory #Basis set #Maxima and minima #Band gap #Basis (linear algebra) #Computation #Statistical physics #Set (abstract data type) #Physics #Quantum mechanics #Theoretical physics #Computational chemistry #Mathematics #Chemistry #Computer science #Mathematical analysis #Algorithm #Geometry
- Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)
2012/06/01 by Patrícia S. Miranda, Anna Paula S. Mendes, Jose S. Gomes +5 · 2 citations
Chemistry · Physics and Astronomy · #Inorganic Fluorides and Related Compounds #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Ab initio #Basis set #Ionic bonding #Chemistry #Atomic physics #Bond-dissociation energy #Ab initio quantum chemistry methods #Relativistic quantum chemistry #Fock space #Dissociation (chemistry) #Ion #Computational chemistry #Molecule #Physics #Physical chemistry #Quantum mechanics #Density functional theory
- Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
2006/12/21 by Petr Jurečka, Jiří Černý, Pavel Hobza +1 · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · Mathematics · #DNA and Nucleic Acid Chemistry #Crystallography and molecular interactions #Advanced Chemical Physics Studies #Basis set #Density functional theory #van der Waals force #Ab initio #Dispersion (optics) #Wave function #Chemistry #Scaling #London dispersion force #Computational chemistry #Linear scale #Function (biology) #Statistical physics #Molecular physics #Quantum mechanics #Physics #Mathematics #Molecule #Geometry
- Semiempirical hybrid density functional with perturbative second-order correlation
2006/01/13 by Stefan Grimme · 5 citations
Physics and Astronomy · Chemistry · Mathematics · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Molecular Spectroscopy and Structure #Hybrid functional #Density functional theory #Atomic orbital #Basis set #Molecule #Chemistry #Order (exchange) #Computational chemistry #Møller–Plesset perturbation theory #Correlation #Thermodynamics #Physics #Quantum mechanics #Mathematics #Perturbation theory (quantum mechanics) #Geometry
- Incomplete GammaFm(x) Functions for Real Negative and Complex Arguments
1998/06/01 by Petr Čársky, Petr Čárský, Martin Polášek · 2 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Argument (complex analysis) #Basis (linear algebra) #Basis function #Basis set #Chemistry #Complex plane #Computer science #Electron #Electronic structure #Gaussian #Geometry #Mathematical analysis #Mathematical functions and polynomials #Mathematics #Molecule #Physics #Plane (geometry) #Plane wave #Quantum mechanics #Scattering #Set (abstract data type) #Statistical physics #Theoretical physics #Wave function #X-ray Diffraction in Crystallography
- Element 118: The First Rare Gas with an Electron Affinity
1996/12/30 by Ephraim Eliav, Uzi Kaldor, Yasuyuki Ishikawa +1 · 9 citations
Physics and Astronomy · Chemistry · Mathematics · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Atomic and Molecular Physics #Physics #Electron affinity (data page) #Electron #Hamiltonian (control theory) #Atomic physics #Atomic orbital #Coulomb #Electronic correlation #Basis set #Relativistic quantum chemistry #Gaussian #Coupled cluster #Atom (system on chip) #Quantum mechanics #Molecule #Mathematics
- Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
1996/04/01 by J.R. Cheeseman, James R. Cheeseman, M.J. Frisch +5 · 17 citations
Chemistry · Mathematics · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Atomic orbital #Atomic physics #Basis (linear algebra) #Basis set #Chemistry #Computational chemistry #Density functional theory #Geometry #Hybrid functional #Mathematics #Molecular physics #Molecular spectroscopy and chirality #Physics #Quantum mechanics #Thermodynamics #Yield (engineering)
- Ground State Electron Configuration of Rutherfordium: Role of Dynamic Correlation
1995/02/13 by Ephraim Eliav, Uzi Kaldor, Yasuyuki Ishikawa · 7 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic orbital #Atomic physics #Basis set #Configuration interaction #Coulomb #Coupled cluster #Electron #Electronic correlation #Excited state #Gaussian #Ground state #Hamiltonian (control theory) #Inorganic Chemistry and Materials #Molecule #Physics #Quantum mechanics
- Kohn—Sham density-functional theory within a finite basis set
1992/11/01 by John A. Pople, Peter M. W. Gill, Peter M.W. Gill +1 · 29 citations
Chemistry · Earth and Planetary Sciences · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Applied mathematics #Basis (linear algebra) #Basis set #Classical mechanics #Computer science #Consistency (knowledge bases) #Density functional theory #Energy (signal processing) #Energy density #Geometry #High-pressure geophysics and materials #Kohn–Sham equations #Mathematical analysis #Mathematics #Physics #Quantum mechanics #Set (abstract data type) #Statistical physics #Theoretical physics
- Scavenging of hypochlorous acid by lipoic acid
1991/11/01 by Guido R.M.M. Haenen, Aalt Bast · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Environmental Science · #Aqueous solution #Basis set #Chemical Reaction Mechanisms #Chemistry #Computational chemistry #Cysteine #Density functional theory #Enzyme #Hypochlorite #Hypochlorous acid #Intermolecular force #Kinetic energy #Kinetics #Molecule #Organic chemistry #Per- and polyfluoroalkyl substances research #Physical chemistry #Reaction rate constant #Sulfur Compounds in Biology
- A b i n i t i o model potential study of the equilibrium geometry of alkaline earth dihalides: MX2 (M=Mg, Ca, Sr, Ba; X=F, Cl, Br, I)
1991/03/01 by Luis Seijo, Zoila Barandiarán, Sigeru Huzinaga · 3 citations
Chemistry · Materials Science · #Ab initio #Alkali metal #Alkaline earth metal #Atomic orbital #Atomic physics #Barium #Basis set #Bent molecular geometry #Bond length #Boron and Carbon Nanomaterials Research #Chemistry #Computational chemistry #Density functional theory #Geometry #Ground state #Inorganic Chemistry and Materials #Inorganic chemistry #MXene and MAX Phase Materials #Molecular geometry #Molecule #Physics #Quantum mechanics #Valence (chemistry)
- The basis set superposition error in correlated electronic structure calculations
1986/01/01 by M. Gutowski, Maciej Gutowski, Joop H. van Lenthe +7 · 14 citations
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Basis (linear algebra) #Basis set #Chemistry #Computational chemistry #Computer science #Counterpoise #Density functional theory #Dimer #Geometry #Interaction energy #Mathematical analysis #Mathematics #Molecule #Perturbation theory (quantum mechanics) #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Quantum, superfluid, helium dynamics #Scheme (mathematics) #Set (abstract data type) #Statistical physics #Superposition principle
- Charge, bond order and valence in the AB initio SCF theory
1983/05/01 by I. Mayer · 61 citations
Chemistry · Materials Science · Mathematics · #Ab initio #Atom (system on chip) #Atomic physics #Basis set #Bond length #Bond order #Charge (physics) #Chemistry #Computational chemistry #Density functional theory #Generalized valence bond #History and advancements in chemistry #Inorganic and Organometallic Chemistry #Linear combination of atomic orbitals #Mathematics #Modern valence bond theory #Molecular orbital #Molecule #Mulliken population analysis #Multiplicity (mathematics) #Physics #Quantum mechanics #Thermal and Kinetic Analysis #Valence (chemistry) #Valence bond theory
- Ab initio SCF calculations for azulene and naphthalene
1969/01/01 by R.J. Buenker, Robert J. Buenker, Sigrid D. Peyerimhoff +1 · 1 citation
Chemistry · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Atomic physics #Azulene #Basis set #Charge (physics) #Chemistry #Computational chemistry #Density functional theory #Excited state #Gaussian #Gaussian orbital #Ionization #Ionization energy #Molecular physics #Molecule #Naphthalene #Organic chemistry #Photochemistry #Photochemistry and Electron Transfer Studies #Physics #Quantum mechanics