The equilibrium molecular structure of 2-cyanopyridine from combined analysis of gas-phase electron diffraction and microwave data and results of ab initio calculations

The equilibrium molecular structure of 3-cyanopyridine according to gas-phase electron diffraction and microwave data and the results of quantum-chemical calculations

(2018) Leonid S. Khaikin et al.   MENDELEEV COMMUNICATIONS

Experiment and theory at the convergence limit: accurate equilibrium structure of picolinic acid by gas-phase electron diffraction and coupled-cluster computations

(2018) Natalja Vogt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A simple model for calculating atomic charges in molecules

(2018) Alexander A. Voityuk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Equilibrium Molecular Structure of 4-Cyanopyridine According to a Combined Analysis of Gas-Phase Electron Diffraction and Microwave Data and Coupled-Cluster Computations

(2018) L. S. Khaikin et al.   Russian Journal of Physical Chemistry A

Axial–equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane

(2017) Marcos Juanes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interplay of experiment and theory: high resolution infrared spectrum and accurate equilibrium structure of BF2OH

(2015) Natalja Vogt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IR spectra of nitrobenzene and nitrobenzene-15N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry data

(2015) Leonid S. Khaikin et al.   STRUCTURAL CHEMISTRY

Experimental studies of 2-pyridinecarbonitrile as corrosion inhibitor for mild steel in hydrochloric acid solution

(2014) Reşit Yıldız et al.   CORROSION SCIENCE

Organic carbonate synthesis from CO 2 and alcohol over CeO 2 with 2-cyanopyridine: Scope and mechanistic studies

(2014) Masayoshi Honda et al.   JOURNAL OF CATALYSIS

From the Determination of the Accurate Equilibrium Structure of 1-Methylthymine by Gas Electron Diffraction and Coupled Cluster Computations to the Observation of Methylation and Flexibility Effects in Pyrimidine Nucleobases

(2014) Natalja Vogt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of uracil from gas-phase electron diffraction data and coupled-cluster calculations

(2013) Natalja Vogt et al.   JOURNAL OF MOLECULAR STRUCTURE

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

(2011) Toon Verstraelen et al.   Journal of Chemical Theory and Computation