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journal of computational chemistry

ISSN 1096-987X· EN

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41.0/100
Journament Score
#6,230
Journament Rank
22
Articles Indexed

About This Journal

Nom Abrégé j comput chem
Nom Abrégé j comput chem
ISSN 1096-987X
URL http://www3.interscience.wiley.com/cgi-bin/jhome/33822

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scopus ncbi ulakbim sci

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Publications Per Year

Articles (22)

2020
Spin-inversion mechanisms in O 2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations
Saito K;Watabe Y;Miyazaki T;Takayanagi T;Hasegawa JY;;
, pp. -
461 views Abstract
2019
Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.
Vikramaditya, Talapunur;Lin, Shiang-Tai;
Vol. 40 , pp. 2810-2818
403 views DOI Abstract
2019
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids.
Beata, Giorgia;Perego, Gianpaolo;Civalleri, Bartolomeo;
382 views DOI Abstract
2009
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase
Geerke DP;Luber S;Marti KH;Van Gunsteren WF;;
Vol. 30 , No. 4 , pp. -
374 views Abstract
2020
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.
Šebesta, Filip;Šebera, Jakub;Sychrovský, Vladimír;Tanaka, Yoshiyuki;Burda, Jaroslav V;
370 views DOI Abstract
2020
Anisotropic charge carrier transport of optoelectronic functional selenium-containing organic semiconductor materials.
Zheng, Daoyuan;Guo, Yurong;Zhang, Mingxing;Feng, Xia;Zhu, Lina;Qiu, Lijuan;Jin, Xiaoning;Zhao, Guangjiu;
350 views DOI Abstract
2016
violencia y dolor, voz narrativa y lenguaje: sin aliento de ricardo chávez castañeda.
;Ramón Alvarado Ruiz
Vol. 4 , No. 6 , pp. 50-76
342 views DOI Abstract
2019
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.
Laghuvarapu, Siddhartha;Pathak, Yashaswi;Priyakumar, U Deva;
317 views DOI Abstract
2016
Modeling a halogen dance reaction mechanism: A density functional theory study
Jones, L.
, pp. 1697-1703
304 views DOI
2019
Modulation of membrane permeability by carbon dioxide.
Zhang, Hong;Shao, Xueguang;Dehez, François;Cai, Wensheng;Chipot, Christophe;
302 views DOI Abstract
2023
Large scale peptide screening against main protease of SARS CoV-2.
Uddin, Md Jaish; Akhter, Hasina; Chowdhury, Urmi; Mawah, Jannatul; Karim, Sanzida Tul; Jomel, Mohammad; Islam, Md Sirajul; Islam, Mohammad Raqibul; Onin, Latifa Afrin Bhuiyan; Ali, Md Ackas; Efaz, Faiyaz Md; Halim, Mohammad A
Vol. 44 , pp. 887-901
68 views DOI Abstract
2020
Spin-inversion mechanisms in O 2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations
Saito K;Watabe Y;Miyazaki T;Takayanagi T;Hasegawa JY;;
, pp. -
461 views Abstract
2020
Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree–Fock Exchange for Improved Orbital Energies
Boruah, A.
Vol. 41 , pp. 295-304
127 views DOI
2020
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS from first-principles calculations.
Evarestov, Robert A;Kuzmin, Alexei;
272 views DOI Abstract
2020
Natural transition orbitals for complex two-component excited state calculations.
Kasper, Joseph M;Li, Xiaosong;
237 views DOI Abstract
2020
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.
Šebesta, Filip;Šebera, Jakub;Sychrovský, Vladimír;Tanaka, Yoshiyuki;Burda, Jaroslav V;
370 views DOI Abstract
2020
Anisotropic charge carrier transport of optoelectronic functional selenium-containing organic semiconductor materials.
Zheng, Daoyuan;Guo, Yurong;Zhang, Mingxing;Feng, Xia;Zhu, Lina;Qiu, Lijuan;Jin, Xiaoning;Zhao, Guangjiu;
350 views DOI Abstract
2019
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.
Laghuvarapu, Siddhartha;Pathak, Yashaswi;Priyakumar, U Deva;
317 views DOI Abstract
2019
Modulation of membrane permeability by carbon dioxide.
Zhang, Hong;Shao, Xueguang;Dehez, François;Cai, Wensheng;Chipot, Christophe;
302 views DOI Abstract
2019
Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.
Vikramaditya, Talapunur;Lin, Shiang-Tai;
Vol. 40 , pp. 2810-2818
403 views DOI Abstract
41
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Journament

Overall Quality Score

41.0/100

Tier: Below Average

The Journament Overall Quality Score is a comprehensive metric that evaluates academic journals across multiple dimensions including engagement, accessibility, diversity, innovation, and community impact.

This score helps researchers, institutions, and publishers understand the holistic quality and impact of a journal beyond traditional metrics.

Engagement Score

31.3/100

Measures user interactions, views, citations, and community involvement with this journal's content.

Higher engagement scores indicate that the journal's content is actively being read, cited, and discussed within the academic community.

Accessibility Score

35.0/100

Evaluates how easily researchers can access journal content, including open access availability, ISSN registration, and indexing.

This metric considers factors such as paywalls, open access policies, and availability across different academic databases and search engines.

Diversity Score

30.0/100

Assesses geographic and institutional diversity of authors, editorial board composition, and topic breadth.

A diverse journal publishes work from various geographic regions, institutions, and covers a broad range of topics within its field.

Innovation Score

40.0/100

Evaluates research novelty, interdisciplinary work, and emerging topics based on AI analysis of article abstracts.

This score reflects how much the journal publishes cutting-edge research, explores new methodologies, and bridges different academic disciplines.

Community Impact Score

35.5/100

Measures scholarly contribution and real-world applications of published research.

This metric evaluates how the journal's research translates into practical applications, policy changes, and benefits to society beyond academia.

Timeliness Score

50.0/100

Evaluates recent publication activity, publication frequency, and currency of research topics.

Higher scores indicate consistent publishing schedules and timely coverage of current research trends.

Ethics & Transparency Score

0.0/100

Research Integrity (10% weight)

Assesses COPE standards compliance, ethical considerations in research, transparency in methodologies, and reproducibility practices.

This metric ensures the journal maintains high ethical standards and promotes transparent, trustworthy research.

Content Quality Score

0.0/100

Academic Rigor (20% weight) + Methodology Quality (12%)

Evaluates research methodology soundness, statistical rigor, theoretical framework strength, appropriateness of research methods, data quality, and clarity & readability.

This comprehensive metric ensures published research meets the highest academic standards.

Editorial Diversity Score

0.0/100

Author Diversity + Interdisciplinary Value (8%)

Measures geographic diversity of authors, institutional variety, editorial board composition, and cross-disciplinary connections.

Diverse editorial teams bring varied perspectives and reduce bias in academic publishing.

Publication Regularity Score

0.0/100

Assesses consistency of publication schedule, frequency stability, and predictable output patterns.

Regular publication schedules indicate reliable journal operations and consistent workflow management.

Geographic Reach Score

0.0/100

Evaluates international author representation, global readership distribution, and cross-border research collaboration.

Wide geographic reach indicates global impact and international recognition of the journal's research.