Journal of Chemical Theory and Computation

Top Research Topics at Journal of Chemical Theory and Computation?

The topics of Molecular dynamics, Statistical physics, Density functional theory, Computational chemistry and Molecule are the focal point of discussions in the journal. Molecular dynamics research presented in Journal of Chemical Theory and Computation encompasses a variety of subjects, including Chemical physics, Biological system, Nanotechnology and Thermodynamics. Some problems in Statistical physics that were presented in the journal overlapped with concepts under Basis (linear algebra), Work (thermodynamics), Data mining, Energy (signal processing) and Basis set.

While the journal focused on Density functional theory, it was also able to explore topics like Molecular physics and Excited state. The featured Excited state research is covered under the field of Atomic physics. The work on Computational chemistry tackled in Journal of Chemical Theory and Computation brings together disciplines like Solvation and Ab initio.

Wave function and Atomic orbital are all subfields of Quantum mechanics research that were featured in the journal.

• Molecular dynamics (22.72%)
• Statistical physics (17.74%)
• Density functional theory (16.26%)

What are the most cited papers published in the journal?

• GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation (11686 citations)
• ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB (3794 citations)
• Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. (2804 citations)

Research areas of the most cited articles at Journal of Chemical Theory and Computation:

The most cited papers facilitate discussions on Molecular dynamics, Density functional theory, Computational chemistry, Statistical physics and Molecule. The published papers feature works in Molecular dynamics, more specifically Force field (chemistry), and explore their relation to disciplines like Replica. The works on Density functional theory tackled in the journal publications bring together disciplines like Molecular physics and Excited state, Atomic physics.

Papers citation over time

A key indicator for each journal is its effectiveness in reaching other researchers with the papers published at that venue.

The chart below presents the interquartile range (first quartile 25%, median 50% and third quartile 75%) of the number of citations of articles over time.

Top authors and change over time

The top authors publishing in Journal of Chemical Theory and Computation (based on the number of publications) are:

• Donald G. Truhlar (150 papers) published 8 papers at the last edition, 2 less than at the previous edition,
• Vincenzo Barone (72 papers) published 4 papers at the last edition, 1 less than at the previous edition,
• Denis Jacquemin (50 papers) published 4 papers at the last edition, 2 more than at the previous edition,
• Frank Neese (49 papers) published 6 papers at the last edition, 2 more than at the previous edition,
• Martin Head-Gordon (49 papers) published 3 papers at the last edition, 4 less than at the previous edition.

The overall trend for top authors publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top authors.

Top affiliations and change over time

Only papers with recognized affiliations are considered

The top affiliations publishing in Journal of Chemical Theory and Computation (based on the number of publications) are:

• Max Planck Society (267 papers) published 21 papers at the last edition, 3 less than at the previous edition,
• University of Minnesota (188 papers) published 11 papers at the last edition, 5 less than at the previous edition,
• Academy of Sciences of the Czech Republic (139 papers) published 6 papers at the last edition, 4 less than at the previous edition,
• École Polytechnique Fédérale de Lausanne (118 papers) published 3 papers at the last edition, 8 less than at the previous edition,
• ETH Zurich (113 papers) published 5 papers at the last edition, 5 less than at the previous edition.

The overall trend for top affiliations publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top affiliations.

Publication chance based on affiliation

The publication chance index shows the ratio of articles published by the best research institutions in the journal edition to all articles published within that journal. The best research institutions were selected based on the largest number of articles published during all editions of the journal.

The chart below presents the percentage ratio of articles from top institutions (based on their ranking of total papers).Top affiliations were grouped by their rank into the following tiers: top 1-10, top 11-20, top 21-50, and top 51+. Only articles with a recognized affiliation are considered.

During the most recent 2021 edition, 2.71% of publications had an unrecognized affiliation. Out of the publications with recognized affiliations, 12.43% were posted by at least one author from the top 10 institutions publishing in the journal. Another 10.39% included authors affiliated with research institutions from the top 11-20 affiliations. Institutions from the 21-50 range included 18.92% of all publications and 58.26% were from other institutions.

Returning Authors Index

A very common phenomenon observed among researchers publishing scientific articles is the intentional selection of journals they have already attended in the past. In particular, it is worth analyzing the case when the authors participate in the same journal from year to year.

The Returning Authors Index presented below illustrates the ratio of authors who participated in both a given as well as the previous edition of the journal in relation to all participants in a given year.

Returning Institution Index

The graph below shows the Returning Institution Index, illustrating the ratio of institutions that participated in both a given and the previous edition of the conference in relation to all affiliations present in a given year.

The experience to innovation index

Our experience to innovation index was created to show a cross-section of the experience level of authors publishing in a journal. The index includes the authors publishing at the last edition of a journal, grouped by total number of publications throughout their academic career (P) and the total number of citations of these publications ever received (C).

The group intervals were selected empirically to best show the diversity of the authors' experiences, their labels were selected as a convenience, not as judgment. The authors were divided into the following groups:

• Novice - P < 5 or C < 25 (the number of publications less than 5 or the number of citations less than 25),
• Competent - P < 10 or C < 100 (the number of publications less than 10 or the number of citations less than 100),
• Experienced - P < 25 or C < 625 (the number of publications less than 25 or the number of citations less than 625),
• Master - P < 50 or C < 2500 (the number of publications less than 50 or the number of citations less than 2500),
• Star - P ≥ 50 and C ≥ 2500 (both the number of publications greater than 50 and the number of citations greater than 2500).

The chart below illustrates experience levels of first authors in cases of publications with multiple authors.