THEORETICAL AND COMPUTATIONAL CHEMISTRY

Structural Identification of Local Maxima in Low-Resolution Promolecular Electron Density Distributions

Electron Density / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Low Resolution

Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes

Quantum Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Conformational preferences, experimental and theoretical vibrational spectra of cyclo(Gly–Val) dipeptide

Molecular Mechanics / Normal Modes / Conformational Analysis / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Energy Distribution / Molecular Structure

Pseudo-Two-Dimensional Structures (HXYH) 3 n 2 H 6 n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1−3): Density Functional Characterization of Structures and Energetics †

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Photofragmentation of Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs. Experiment

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Fifth virial coefficient of a two-component mixture of hard discs

Molecular Physics / Monte Carlo / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Monte Carlo Method

Structure and Energetics of Group 14 (IV-A) Halides: A Comparative Density Functional-Pseudopotential Study

Density Functional Theory / THEORETICAL AND COMPUTATIONAL CHEMISTRY

XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011

Physical Chemistry / Molecular modeling / Mexico / Humans / MEXICO / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Hydrogen Transfer vs Proton Transfer in 7-Hydroxy-quinoline·(NH 3 ) 3 : A CASSCF/CASPT2 Study

Hydrogen / Proton Transfer / The / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Hydrogen Transfer vs Proton Transfer in 7Hydroxyquinoline·(NH 3 ) 3 : A CASSCF/CASPT2 Study

Hydrogen / Proton Transfer / The / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

UV photoelectron spectra of peptide unit model compounds: Methionyl-containing cyclic dipeptides

THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Dipolar Excitonic States of Oligo-Anthrylenes †

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Infrared intensities of pregn-4-ene-3,2o-dione derivatives

Infrared / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Peroxo compounds

Electron Diffraction / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

A separable model of N interacting Particles

Quantum Chemistry / Schrodinger equation / Quantum Harmonic Oscillator / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Dissociative electron attachment and electron energy-loss spectra of phenyl azide

Solid State electronic devices / Optical physics / Cross Section / Kinetic Energy / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electron Impact Ionization / Dissociative Electron Attachment / Electron Energy Loss Spectroscopy / Electron Impact Ionization / Dissociative Electron Attachment / Electron Energy Loss Spectroscopy

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