# SEARCH

** 4.14. Calculated electronic structure **

** AIMD simulation method electronic structure calculations **

** Ab Initio Calculations of Electronic Absorption Spectra **

** Ab initio calculation of electronic **

** Ab initio calculations II electronic states **

** Ab initio calculations electron correlation effects **

** Ab initio calculations estimation of electronic chemical **

** Ab initio calculations first triplet electronic state **

** Ab initio calculations for electronic relaxation effect **

** Ab initio calculations in electron density fragmentation studies **

** Ab initio calculations of electronic structure **

** Ab initio calculations of geometric and electronic structures **

** Ab initio electronic calculations along **

** Ab initio electronic calculations. See **

** Ab initio electronic energy calculation **

** Ab initio techniques electronic structure calculations **

** Ab-initio calculations (electronic structure **

** Active electrons, CASSCF/CASPT2 calculations **

** Adiabatic approximation All-electron calculation **

** Alkali electron affinities, calculation **

** All-electron calculations, ab initio **

** All-electron calculations, ab initio elements **

** All-electron calculations, quantum Monte **

** All-electron local density calculations **

** Antisymmetrized wave function, electronic structure calculations **

** Approximations in Many-Electron Calculations **

** Atomic orbitals electronic structure calculations **

** B3LYP/6-31G calculations electronic effects **

** Band methods to calculate electronic **

** Band methods to calculate electronic structure **

** Basis Sets in the Electron-structure Calculations of Crystals **

** Basis set calculations transition metal electronic structure **

** Basis set for calculations on electronic **

** Beyond Molecular Electronic Calculations **

** Bonds and electronic structure calculations **

** Born-Oppenheimer approximation, electronic structure calculations **

** CCSD calculations transition metal electronic structure **

** Calculated electron densities components **

** Calculated electron-density map **

** Calculation of absorption spectra and electronic **

** Calculation of electron affinities **

** Calculation of electron-phonon interaction **

** Calculation of molecular electronic wave functions and energies **

** Calculation of the Electronic Factor **

** Calculations of electron-density maps **

** Calculations of r-electron stabilization energy **

** Calculations, band theory localized electron **

** Carbon clusters electronic structure calculations **

** Catalysts, electronic structure calculations **

** Comparing all one-electron excitation calculations **

** Complete basis set calculations, electron **

** Complete basis set calculations, electron correlation **

** Computational methods electronic structure calculations **

** Configuration-interaction methods electronic structure calculations **

** Coupled-cluster theory, electron correlation configuration interaction calculations **

** Cubyl cations electronic structure calculations **

** D-electron orbital occupancies calculation **

** DFT calculations electronic energy **

** Density functional methods of electronic structure calculation **

** Density functional theory electronic structure calculations **

** Density functional theory-electron spin resonance calculations **

** Dioxolane, calculations of core-electron **

** Dioxolane, calculations of core-electron binding energies **

** Direct Calculation of Electronic Coupling **

** Doubly excited electron configuration calculation **

** Dyson orbitals electron propagator calculations **

** Electron Calculations and the Analysis of Experimental Data **

** Electron Correlation on Calculated Infrared Intensities **

** Electron affinity, calculation **

** Electron correlation and post-HF calculations **

** Electron correlation calculations **

** Electron correlation calculations Pauli exclusion principle **

** Electron correlation effect shielding calculations of small molecules **

** Electron correlation treatments in MO calculations **

** Electron correlation, intermolecular interaction ab initio calculations **

** Electron densities, calculated, in azoles **

** Electron densities, calculation **

** Electron density calculation by MO methods **

** Electron density distribution, calculations **

** Electron density distributions electrostatic potential calculations **

** Electron density fragmentation studies with ab initio calculations **

** Electron density, calculation by molecular **

** Electron density, calculation by molecular orbital methods **

** Electron density, in energy calculations **

** Electron distributions surface states calculation **

** Electron energy calculations, ( **

** Electron irradiation, energy absorbed calculation **

** Electron pair-bond calculations **

** Electron paramagnetic resonance DFT calculations **

** Electron paramagnetic resonance calculation **

** Electron paramagnetic resonance calculation, Ab-initio and **

** Electron repulsion integrals rapid calculation **

** Electron spectroscopy calculations **

** Electron spin resonance hyperfine calculations **

** Electron transfer calculated and observed **

** Electron transfer calculation progress **

** Electron transfer calculations **

** Electron transfer chain, calculation of the **

** Electron transfer chain, calculation of the cytochrome c and **

** Electron transfer rate constants, calculated by the Marcus **

** Electron transport system activity, calculating **

** Electron-correlated calculations, nuclear **

** Electron-correlated calculations, nuclear applications **

** Electron-correlated calculations, nuclear chemical shifts **

** Electron-correlated calculations, nuclear density functional theory **

** Electron-correlated calculations, nuclear independence **

** Electron-correlated calculations, nuclear magnetic resonance chemical **

** Electron-correlated calculations, nuclear presence **

** Electron-correlated calculations, nuclear shifts **

** Electron-correlated level calculations **

** Electron-structure calculations **

** Electronic Calculations on Large Molecules **

** Electronic Hamiltonian calculation of matrix components **

** Electronic Hamiltonian, use electron transfer rate calculations **

** Electronic Structure Calculations Algebraic Approach **

** Electronic Structure Calculations Numerical Approach **

** Electronic Structure Calculations Via Density Functional Theory **

** Electronic Wavefunctions and Calculation of Matrix Elements **

** Electronic band structure calculations **

** Electronic calculations for molecules **

** Electronic calculator, significant digits **

** Electronic charge density calculation **

** Electronic charge distribution theoretical calculation **

** Electronic energy, sample calculations for **

** Electronic excitation quantum chemical calculations **

** Electronic from ab initio calculations **

** Electronic numerical integrator and calculator **

** Electronic numerical integrator and calculator ENIAC) **

** Electronic options calculating **

** Electronic repulsions, between bonding electrons theoretical calculations and **

** Electronic self-consistent calculation **

** Electronic spectra approximate calculation **

** Electronic spectra calculated from Raman **

** Electronic spectra calculation of in many-electron **

** Electronic spectra, and MO calculations **

** Electronic spectra, calculations **

** Electronic spectra, calculations of azulenes **

** Electronic states Self-consistent field calculations, electron **

** Electronic states calculations **

** Electronic structure DFT calculations **

** Electronic structure calculations **

** Electronic structure calculations - the algebraic approach **

** Electronic structure calculations - the numerical approach **

** Electronic structure calculations experimental vs theoretical **

** Electronic structure calculations geometric optimization **

** Electronic structure calculations on very large systems **

** Electronic structure calculations thermodynamics **

** Electronic structure calculations transition state theory **

** Electronic structure calculations vertical ionization energy **

** Electronic structure calculations water bonds **

** Electronic structure calculations with Gaussian basis functions **

** Electronic structure calculations, H-bond disorde **

** Electronic structure calculations, changes **

** Electronic structure calculations, thiophene **

** Electronic structure electron correlation calculations **

** Electronic structure first-principle calculations **

** Electronic structure geometric calculations **

** Electronic structure minimum energy path calculations **

** Electronic structure of atmospheric systems, calculations **

** Electronic structure perturbation theory calculations **

** Electronic structure programs, ACES calculations **

** Electronic structure wave-function calculations **

** Electronic structure, of C=X groups, calculation **

** Electronic transition, calculation **

** Electronic transition, calculation 2-methylthiothiazole **

** Electrons calculating formal charges and **

** Electrons in Molecular Calculations **

** Energy band calculations itinerant electrons **

** Enthalpy predictions electronic structure calculations **

** Entropy electronic structure calculations, free energy **

** Excited electronic states energy gradient calculations **

** First principles calculations one-electron MO energies **

** First-row transition metals, electronic structure calculations **

** Fragmentation electron density, ab initio calculations **

** Free energies of electron transfer calculations **

** Free energy difference for electron transfer calculation **

** Free energy predictions electronic structure calculations **

** Gaussian basis functions for electronic structure calculations **

** Gaussian basis sets electronic structure calculation. LCAO **

** Gaussian functions, electronic structure calculation **

** Gaussian wavepacket calculations electronic states **

** Geometric calculations transition metal electronic structure **

** H. Stoll, Electronic structure calculations for molecules containing lanthanide atoms **

** Hamiltonian operator electronic structure calculations **

** Hartree-Fock calculation and electron correlation **

** Hartree-Fock calculation electron density with **

** Hartree-Fock calculation for two-electron systems **

** Hartree-Fock calculations electron correlation **

** Hartree-Fock calculations finite basis set, for electron correlation **

** Helium calculation of one-electron term **

** Hydrogen bonds electronic structure calculations **

** Imidazoles, calculations electronic structure **

** Indolizine, calculated electron densities **

** Infrared spectroscopy electronic structure calculations **

** Interfacial electron transfer, calculated **

** Ionization potentials calculation of in many-electron **

** Isotope effects electronic structure calculations **

** Kinetic isotope effects electronic structure calculations **

** LMTO calculations of electronic structure **

** Linear Muffin-Tin Orbital electronic band structure calculation **

** Linear combinations of atomic orbitals-molecular electronic structure calculations **

** MO calculations electron affinity **

** MO calculations electron density function **

** MO calculations electronic chemical potential **

** Many-electron local potential calculation **

** Many-electron wave functions, electronic structure calculations **

** Metals calculation of d electron count **

** Metals calculation of total electron count **

** Methods of electronic structure calculation **

** Methylene electronic structure calculations **

** Model core potential calculation electronic structure, description **

** Molecular binding energies, calculation of in many-electron **

** Molecular binding energies, calculation of in many-electron theory **

** Molecular orbital calculation-constrained electron diffraction **

** Molecular orbital calculations electronic structures **

** Molecular orbital calculations multiple electronic states **

** Molecules, small electron-correlated calculations **

** Multielectron methods one-electron calculations **

** Multiple bonds calculation of electron pairs for **

** Nuclear magnetic resonance chemical shifts, electron-correlated calculations **

** Nuclear-electron attraction, electronic structure calculations **

** Observed and Calculated Parameters for Electron Exchange **

** Odd electrons calculation of electron pairs for **

** One-Electron Energy Terms Calculated at the HF Level **

** Orbitals or Not Ab Initio Calculations and Electron Density Studies **

** Organic molecules electron-correlated calculations **

** Palladium, electronic structure calculation **

** Pauli exclusion principle, electronic structure calculations **

** Periodic calculations electronic structure **

** Post-HF calculations electron correlation **

** Post-Hartree-Fock Calculations Electron Correlation **

** Potential energy surfaces electronic structure calculations, enthalpy **

** Probability of finding an electron calculation **

** Pyrazine calculations of electronic spectra **

** Pyridine all-valence-electron calculation **

** Pyrrole electronic structure calculations **

** Qualitative models, electronic structure calculations **

** Quantum Chemical Calculations of Electronic Excitation **

** Quantum mechanical calculations electronic structure **

** Quantum mechanical calculations of electron **

** Quantum mechanical calculations of electron transfer probability **

** Quantumchemical calculation, update electronic molecular structure **

** Raman intensities, used to calculate electronic spectra **

** Reaction mechanisms electron correlation calculations **

** Reaction mechanisms electronic structure calculations **

** Reduced Gibbs energy calculation of electronic contribution **

** Relativistic Pseudopotential Calculations for Electronic Excited States **

** Schrodinger equation electronic structure calculations **

** Scientific notation electronic calculators **

** Self-consistency Hartree-Fock electronic structure calculations **

** Self-consistent field theory Hartree-Fock electronic structure calculations **

** Semiempirical methods of electronic structure calculation **

** Shielding electron-correlated calculations for **

** Significant digit electronic calculator and **

** Significant figures electronic calculators and **

** Size-consistent calculations, electron correlation **

** Size-consistent calculations, electron correlation configuration interaction **

** Solvent free energy calculations for the electron transfer reaction **

** Spectra calculations electronic circular dichroism **

** Spin-polarized electronic structure calculation **

** Stationary points, electronic structure calculations **

** Stokes shift calculations, electron-transfer **

** Structure, electronic, atmospheric systems calculations **

** THE CHEMISTRY OF. .. Calculated Molecular Models Electron Density Surfaces **

** The Electron Balance and Equilibrium Calculations **

** The estimation of net atomic charges from calculated electron densities **

** Theoretical Calculations of Electronic Spectra **

** Theoretical calculations electronic structure **

** Theory Periodic Electronic Structure Calculations **

** Total electron count, calculation **

** Transition intensities electronic structure calculations **

** Two-electron integral calculations **

** Two-electron operators, Hartree-Fock calculations **

** Two-electron repulsion term calculation for helium atom **

** Valence triple zeta basis set, electronic structure calculation **

** Valence-bond method use in calculating -electronic charge **

** Variational calculation for one-electron state **

** Vertical electron affinity , B3LYP calculations and **