Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
Modeling and spectral simulation of formic acid dimer in Ar matrix using ONIOM calculations
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.06.005
Genoprotection by complexation: The case of Phyllanthus orbicularis K extract
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.112555
Theoretical characterization of (CuF)n (n = 1–12) clusters
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.04.001
Influence of charge state and active site structure of tetrahedral copper and silver clusters on the methane activation
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2018.12.006
First-principle studies on the gas phase OH-initiated oxidation of O-toluidine
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/j.comptc.2019.112634
Computational study of electronic and optical properties of p-group atomic adsorption on α-Al2O3 (0001)
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.03.026
Spectroscopic, vibrational and structural properties analysis of CaXen (n = 1–4) clusters
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.02.006
The effect of electric fields in methane hydrate growth and dissociation: A molecular dynamics simulation
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2018.12.018
Multicenter Bonding in s-Block Metals: An Insight from Theory
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/j.comptc.2019.112606
The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.02.004
Improvement of antioxidative activity of resveratrol by calix[4]arene-like tetramer: A theoretical study
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2018.12.011
Dibenzo-p-dioxin. Twisted and puckered excited state molecular geometries
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.112551
Introduction of polar or nonpolar groups at the hydroquinone units can lead to the destruction of the columnar structure of Pillar[5]arenes
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.05.011
Molecular motors with high quantum efficiency and visible-light responsiveness: Meeting two challenges in one design
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2018.12.012
First-principles studies on the doping effect of Nin−1TM (n = 13, 19, 55)
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.01.024
Quantum Chemical Study on Gas-phase Oligomerization in AlGaN MOCVD Growth
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/j.comptc.2019.112573
Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.01.002
Hydrogen bonding interaction of N5H with water: A first principle calculations
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.112560
Structural and electronic properties of nanosize semiconductor CeSin0/- (n=4–20)material: A double-hybrid density functional theory investigation
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/j.comptc.2019.112635
Theoretical study on the gas phase reaction of methyl chavicol with hydroxyl radical
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.02.005
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Structures, metallophilic interactions and electronic excitation energy of linear metal chain complexes PdmPtn[PH2(CH2PH)m+n-2CH2PH2]3, a theoretical investigation
来源期刊：Computational and Theoretical ChemistryDOI：10.1016/J.COMPTC.2019.01.012
