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Theoretical Chemistry Accounts
H-index 14

Theoretical Chemistry Accounts

1432-881X

Published by: Springer

https://www.springer.com/journal/214

Ranking & Metrics

Discipline name Position Best Scientists Publications D-Index
Chemistry 534 108 133 14

Additional Metrics

Number of Best Scientists*: 132
Documents by Best Scientists*: 145
Top 100 Ranked Scientists*: 6
SCIMAGO H-index: 121
SCIMAGO SJR: 0.298
Impact Factor: 1.5

Overview

Top Research Topics at Theoretical Chemistry Accounts?

The journal facilitates discussions on Computational chemistry, Atomic physics, Molecule, Density functional theory and Quantum mechanics. The research on Computational chemistry featured in it combines topics in other fields like Chemical physics, Crystallography, Molecular physics, Ab initio and Molecular orbital. Theoretical Chemistry Accounts concentrates on Molecular orbital topics that focus on Linear combination of atomic orbitals and Molecular orbital theory.

It explores issues in Atomic physics which can be linked to other research areas like Electron and Basis set. The journal is focused mainly on Molecule, particularly Hydrogen bond. The Quantum mechanics research dealing mostly with Atomic orbital is the focus of the journal.

  • Computational chemistry (26.80%)
  • Atomic physics (22.86%)
  • Molecule (17.17%)

What are the most cited papers published in the journal?

  • The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals (17849 citations)
  • The influence of polarization functions on molecular orbital hydrogenation energies (11343 citations)
  • Energy-adjustedab initio pseudopotentials for the second and third row transition elements (6124 citations)

Research areas of the most cited articles at Theoretical Chemistry Accounts:

The journal articles cover a variety of subjects, including Computational chemistry, Atomic physics, Quantum mechanics, Molecule and Basis set. While work presented in the journal publications provide substantial information on Computational chemistry, it also covers topics in Crystallography, Molecular physics, Ab initio and Chemical physics. In addition to Atomic physics research, the journal papers aim to explore topics under Valence (chemistry) and Molecular orbital.

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

  • Quantum mechanics
  • Organic chemistry
  • Enzyme

The previous edition focused in particular on these issues:

The journal mostly deals with topics like Density functional theory, Molecule, Molecular physics, Computational chemistry and Chemical physics. Theoretical Chemistry Accounts facilitates discussions on Density functional theory that incorporate concepts from other fields like Doping, Crystallography, Physical chemistry, Catalysis and Ground state. The featured Crystallography studies mainly concentrate on Electron but also cover areas of interest in Atomic physics.

Molecule research in the journal involves the investigation of Atom studies, all of which are linked to disciplines such as Ab initio. Molecular physics research featured in the journal incorporates concerns from various other topics such as Dipole, Polarizability, Spectral line, Excited state and Molecular orbital. While Theoretical Chemistry Accounts focused on Computational chemistry, it was also able to explore topics like Radical, Electrophile, Cycloaddition and Nucleophile.

The most cited articles from the last journal are:

  • Electrostatic potentials at the nuclei of atoms and molecules (7 citations)
  • Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models (3 citations)
  • Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions (3 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.

The top authors publishing in Theoretical Chemistry Accounts (based on the number of publications) are:

  • Toshikatsu Koga (57 papers) absent at the last edition,
  • Jacopo Tomasi (42 papers) absent at the last edition,
  • Karl Jug (40 papers) absent at the last edition,
  • Alberte Pullman (40 papers) absent at the last edition,
  • Bernard Pullman (37 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.

Only papers with recognized affiliations are considered

The top affiliations publishing in Theoretical Chemistry Accounts (based on the number of publications) are:

  • University of Paris (123 papers) published 1 paper at the last edition,
  • Max Planck Society (111 papers) published 1 paper at the last edition,
  • Centre national de la recherche scientifique (81 papers) published 3 papers at the last edition,
  • University of Minnesota (78 papers) absent at the last edition,
  • Jilin University (70 papers) published 1 paper 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, 8.33% of publications had an unrecognized affiliation. Out of the publications with recognized affiliations, 6.99% were posted by at least one author from the top 10 institutions publishing in the journal. Another 2.80% included authors affiliated with research institutions from the top 11-20 affiliations. Institutions from the 21-50 range included 14.69% of all publications and 75.52% 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.

Top Publications

  • Conceptual density functional theory: status, prospects, issues

    Paul Geerlings;Eduardo Chamorro;Pratim Kumar Chattaraj;Frank De Proft

    (2020)
    432 Citations
  • On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study

    (2022)
    54 Citations
  • Electrostatic potentials at the nuclei of atoms and molecules

    Peter Politzer;Jane S. Murray

    (2021)
    34 Citations
  • Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11

    Osvaldo Yañez;Diego Inostroza;Brandon Usuga-Acevedo;Alejandro Vásquez-Espinal

    (2020)
    30 Citations
  • Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study.

    Sebastian Mai;Sebastian Mai;Maximilian F. S. J. Menger;Marco Marazzi;Dario L. Stolba

    (2020)
    26 Citations
  • A molecular electron density theory investigation of the molecular mechanism, regioselectivity, stereoselectivity and chemoselectivity of cycloaddition reaction between acetonitrile N-oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole

    Abdellah Zeroual;Mar Ríos-Gutiérrez;Mohamed El Ghozlani;Mohammed El Idrissi

    (2020)
    25 Citations
  • Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation

    Leticia O. Laier;Marcelo Assis;Camila C. Foggi;Amanda F. Gouveia

    (2020)
    24 Citations
  • Quantitative assessment of intramolecular hydrogen bonds in neutral histidine

    Seth F. Yannacone;Daniel Sethio;Elfi Kraka

    (2020)
    21 Citations
  • Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study

    Iogann Tolbatov;Cecilia Coletti;Alessandro Marrone;Nazzareno Re

    (2020)
    19 Citations
  • Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory

    Gurjot Singh;Stefani Gamboa;Maylis Orio;Dimitrios A. Pantazis

    (2021)
    16 Citations

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Best Scientists Contributing to This Journal