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Computational and Theoretical Chemistry

Resumen/Descripción – provisto por la editorial en inglés

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. Reports on new algorithms and comprehensive assessments of existing ones, and applications to new types of problems are especially welcome. Manuscripts that apply standard methods to specific chemical problems and/or to specific molecules are appropriate if they report novel results for an important problem of high interest and/or if they are used to develop significant new insights.

Palabras clave – provistas por la editorial

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Disponibilidad

Institución detectada	Período	Navegá	Descargá	Solicitá
No detectada	desde ene. 2011 / hasta dic. 2023	ScienceDirect

Información

Tipo de recurso:

revistas

ISSN impreso

2210-271X

ISSN electrónico

2210-2728

Editor responsable

Elsevier

País de edición

Países Bajos

Fecha de publicación

2011-

Cobertura temática

Ciencias químicas

Tabla de contenidos

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doi: 10.1016/j.comptc.2010.12.024

Study of structures, energetics, IR spectra and 13C and 1H NMR chemical shifts of the conformations of isopropyl cation by ab initio calculations

Golam Rasul; Jonathan L. Chen; G.K. Surya Prakash; George A. Olah

Palabras clave: Physical and Theoretical Chemistry; Biochemistry; Condensed Matter Physics.

Pp. 193-198

doi: 10.1016/j.comptc.2015.06.030

Molecular dynamic simulation of high-quality hydrogen storage in pillared bilayer graphene bubble structure

Hao Jiang; Xin-Lu Cheng; Hong Zhang; Yong-Jian Tang; Chen-Xu Zhao

Palabras clave: Physical and Theoretical Chemistry; Condensed Matter Physics; Biochemistry.

Pp. 97-103

doi: 10.1016/j.comptc.2021.113481

Effect of solvent on absorption and emission spectra of 2,2′-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study

Amrani Salma; Madi Fatiha; Nouar Leila

Pp. 113481