Computational And Theoretical Chemistry

SCI SCIE

国际简称：COMPUT THEOR CHEM 参考译名：计算与理论化学

主要研究方向：CHEMISTRY, PHYSICAL 非预警期刊审稿周期：约2月

《计算与理论化学》(Computational And Theoretical Chemistry)是一本由Elsevier BV出版的以CHEMISTRY, PHYSICAL为研究特色的国际期刊，发表该领域相关的原创研究文章、评论文章和综述文章，及时报道该领域相关理论、实践和应用学科的最新发现，旨在促进该学科领域科学信息的快速交流。该期刊是一本未开放期刊，近三年没有被列入预警名单。

3区中科院分区
Q3 JCR分区
478 年发文量
2.9 IF影响因子
未开放 是否OA
82 H-index
2011 创刊年份
12 issues/year 出版周期
English 出版语言

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.

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Computational And Theoretical Chemistry期刊信息

ISSN：2210-271X
出版语言：English
是否OA：未开放
E-ISSN：1872-7999
出版地区：NETHERLANDS
是否预警：否
出版商：Elsevier BV
出版周期：12 issues/year
创刊时间：2011
开源占比：0.0096
Gold OA文章占比：6.41%
OA被引用占比：0.0038...
出版国人文章占比：0.25
出版撤稿占比：0
研究类文章占比：100.00%

Computational And Theoretical Chemistry CiteScore评价数据（2026年6月最新版）

CiteScore

SJR

SNIP

CiteScore 指数

4.8

0.432

0.642

学科类别	分区	排名	百分位
大类：Physics and Astronomy 小类：Condensed Matter Physics	Q2	162 / 446	63%
大类：Physics and Astronomy 小类：Physical and Theoretical Chemistry	Q2	85 / 194	56%
大类：Physics and Astronomy 小类：Biochemistry	Q3	232 / 448	48%

名词解释：CiteScore 是衡量期刊所发表文献的平均受引用次数，是在 Scopus 中衡量期刊影响力的另一个指标。当年CiteScore 的计算依据是期刊最近4年（含计算年度）的被引次数除以该期刊近四年发表的文献数。例如，2022年的 CiteScore 计算方法为：2022年的 CiteScore =2019-2022年收到的对2019-2022年发表的文件的引用数量÷2019-2022年发布的文献数量注：文献类型包括：文章、评论、会议论文、书籍章节和数据论文。

Computational And Theoretical Chemistry中科院评价数据

《新锐期刊分区表》（2026年3月发布）

Top期刊	综述期刊	大类学科		小类学科
否	否	化学	3区	CHEMISTRY, PHYSICAL 物理化学	3区

Computational And Theoretical Chemistry JCR评价数据

2025-2026年最新版

按JCI指标学科分区	收录子集	分区	排名	百分位
学科：CHEMISTRY, PHYSICAL	SCIE	Q3	122 / 191	36.4
学科：CHEMISTRY, PHYSICAL	SCIE	Q3	138 / 191	28.01

Computational And Theoretical Chemistry历年数据统计

影响因子

中科院分区

Computational And Theoretical Chemistry中国学者发文选摘

1、Tailoring graphene-based diatomic catalysts via structural descriptors toward efficient CO2 reduction reaction: A DFT-ML stud
Author: Yu, Xuanyao; Chen, Juan; Tang, Haizhong; Wang, Shujuan; Jing, Chao; Xiong, Xiaolu; Wang, Jian-Qiang; Zhang, Linjuan

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1261, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115822
2、Microstructure, dislocation behavior and precipitation evolution in Al-Mg-Si-Yb alloys: experiments and first-principles insight
Author: Ye, Junfeng; Zhao, Hongjin; Zhang, Bing; Liang, Xiaoxia

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115782
3、Computational design and mechanistic insights into donor-engineered triplet CT/LE hybrid type-I photosensitizer
Author: Cao, Jianfang; Zhang, Donglei; Wang, Guilong; Wang, Di; Sun, Wen

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115780
4、ReaxFF MD simulations of thermolysis mechanism of 1,3,5-trinitrobenzen
Author: Zhang, Jing-Hang; Wang, Yuan-Qi; Chen, Jian-Gang; Ma, Yiding; Liu, Yingzhe; Wang, Kuan; Wang, Yinglei; Liu, Zhao-Tie; Wang, Bozhou; Liu, Zhong-Wen

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115788
5、Investigation of photoionization dynamics of a doubly confined system: H@C60 under plasma screenin
Author: Chen, Zhanbin; Zhu, Liming

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115784
6、Pressure-induced metallic and magnetic transformation for CuCrP2S6 and V-doped CuCrP2S
Author: Zhang, Ling; Tao, HuaLong; Lu, TengFei; Cui, Yan; He, Ming; Zheng, HaiYing; Wei, Zheng; Song, Bo; Zhang, ZhiHua

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115792
7、Single transition metal atoms anchored on BHS-SN2 nanosheet for CO2 electrochemical reduction to CH
Author: Zhang, Ruotong; Fu, Jiaqi; Xiang, Yaowei; Li, Yameng

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115799
8、Insights into chalcogen-substitution-associated ESDPT behaviors for 2,7-bis-(5-ethyl-benzooxazol-2-yl)-pyrene-1,6-diol fluorophore: A computational investigatio
Author: Chen, Jiahe; Liu, Jimin; Liu, Chang; Zhao, Zhan; Zhao, Jinfeng

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115804