Journal of Chemical Theory and Computation

Journal Title

Journal of Chemical Theory and Computation

J. Chem. Theory Comput.

ISSN / eISSN

1549-9618 / 1549-9626

Aims and Scope

The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology in quantum electronic structure, molecular dynamics, and statistical mechanics and/or their important applications. Specific topics include advances in ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense, including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding/phase separation. New theories for quantum computers and their applications are welcome, as well as the combination of data science, theory, and computations relevant to chemistry. We also welcome papers on computational chemistry packages that present innovative methods. The Journal does not consider papers that are straightforward applications on only single-class systems of well-established methods, including DFT, traditional wave function theories, and molecular dynamics. The Journal favors submissions that include advances in theory, methodology, and data science with applications to compelling problems in chemistry and materials science.

Subject Area

PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

CHEMISTRY, PHYSICAL

CiteScore

9.90 View Trend

CiteScore Ranking

Category	Quartile	Rank
Chemistry - Physical and Theoretical Chemistry	Q1	#23/189
Chemistry - Computer Science Applications	Q1	#101/817

Web of Science Core Collection

Science Citation Index Expanded (SCIE)	Social Sciences Citation Index (SSCI)
Indexed	-

Category (Journal Citation Reports 2024)	Quartile
CHEMISTRY, PHYSICAL	Q2
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL	Q1

H-index

146

Country/Area of Publication

UNITED STATES

Publisher

American Chemical Society

Publication Frequency

Monthly

Year Publication Started

2005

Annual Article Volume

760

Open Access

NO

Contact

AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, USA, DC, 20036