Computational and Theoretical Chemistry

Top Research Topics at Computational and Theoretical Chemistry?

The topics of Computational chemistry, Density functional theory, Molecule, Crystallography and Atomic physics are the focal point of discussions in Computational and Theoretical Chemistry. Topics in Computational chemistry explored in it were investigated in conjunction with research in Ab initio, Hydrogen bond and Reaction mechanism. The research on Hydrogen bond featured in the journal combines topics in other fields like Intramolecular force and Intermolecular force.

While Density functional theory is the focus of Computational and Theoretical Chemistry, it also provided insights into the studies of Chemical physics, Adsorption, Physical chemistry, Cluster (physics) and Photochemistry. The study on Adsorption presented in it intersects with the topics under Inorganic chemistry. In the journal, Catalysis and Medicinal chemistry are investigated in conjunction with one another to address concerns in Photochemistry research.

The studies tackled, which mainly focus on Molecule, apply to Molecular dynamics as well. Issues in Crystallography were discussed, taking into consideration concepts from other disciplines like Metal, Stereochemistry, Binding energy and Aromaticity. The work tackled in the journal goes beyond the discipline of Atomic physics as it also encompasses Dipole.

• Computational chemistry (32.95%)
• Density functional theory (32.03%)
• Molecule (23.10%)

What are the most cited papers published in the journal?

• Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor) (295 citations)
• A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules (124 citations)
• Atomic structure, comparative stability and electronic properties of hydroxylated Ti2C and Ti3C2 nanotubes (100 citations)

Research areas of the most cited articles at Computational and Theoretical Chemistry:

The journal articles investigate studies in Computational chemistry, Density functional theory, Molecule, Crystallography and Atomic physics. The works on Computational chemistry tackled in the most cited publications bring together disciplines like Ab initio, Intramolecular force, Hydrogen bond and Physical chemistry. The published articles facilitate discussions on Density functional theory that incorporate concepts from other fields like Doping, Adsorption, Photochemistry, Molecular physics and Binding energy.

What topics the last edition of the journal is best known for?

• Organic chemistry
• Quantum mechanics
• Catalysis

The previous edition focused in particular on these issues:

The journal primarily tackles Density functional theory, Molecule, Adsorption, Physical chemistry and Computational chemistry. The Density functional theory works featured in Computational and Theoretical Chemistry incorporate elements from Molecular physics, HOMO/LUMO and Binding energy. The journal explores topics in Molecule which can be helpful for research in disciplines like Chemical physics, Photochemistry, Acceptor and Band gap.

Computational and Theoretical Chemistry focuses on Adsorption but the discussions also offer insight into other areas such as Monolayer, Atom, Nanosheet and Doping. The study on Physical chemistry presented is investigated in conjunction with research in Density of states. Many of the studies tackled connect Computational chemistry with a similar field of study like Reactivity (chemistry).

The most cited articles from the last journal are:

• Shermo: A general code for calculating molecular thermochemistry properties (17 citations)
• Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene – A DFT outlook (16 citations)
• Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell (12 citations)

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 Computational and Theoretical Chemistry (based on the number of publications) are:

• V. Nagarajan (21 papers) published 6 papers at the last edition, 2 more than at the previous edition,
• R. Chandiramouli (20 papers) published 5 papers at the last edition, 1 more than at the previous edition,
• Javed Iqbal (19 papers) published 13 papers at the last edition, 9 more than at the previous edition,
• Qingzhong Li (17 papers) absent at the last edition,
• Yong-Cheng Wang (17 papers) absent at the last 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 Computational and Theoretical Chemistry (based on the number of publications) are:

• Islamic Azad University (81 papers) published 17 papers at the last edition, 8 more than at the previous edition,
• Russian Academy of Sciences (67 papers) published 2 papers at the last edition, 2 less than at the previous edition,
• Chinese Academy of Sciences (61 papers) published 6 papers at the last edition, 5 more than at the previous edition,
• Jilin University (55 papers) published 2 papers at the last edition, 1 less than at the previous edition,
• Sichuan University (55 papers) published 3 papers at the last edition, 1 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, 9.69% of publications had an unrecognized affiliation. Out of the publications with recognized affiliations, 14.53% were posted by at least one author from the top 10 institutions publishing in the journal. Another 5.88% included authors affiliated with research institutions from the top 11-20 affiliations. Institutions from the 21-50 range included 11.42% of all publications and 68.17% 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.