Physical and Theoretical Chemistry papers
Pofolia’s corpus holds 84 papers from Physical and Theoretical Chemistry (1866–2026), each with a short summary. Below, the 20 most-cited, then the most recently added.
At a glance
- Most cited: CRC Handbook of Chemistry and Physics (2016, 13,961 citations).
- The 20 papers listed have 84,216 citations between them.
- 9 of the 13 with a known journal quartile appeared in a Q1 journal.
- 4 have a free full text (open access).
- Most frequent journals: Journal of Computational Chemistry, Physical Chemistry Chemical Physics, Acta Crystallographica Section B Structural Science Crystal Engineering and Materials.
- Published between 1985 and 2024.
Most cited
Ranked by citation count. Because citations accumulate over time, this list naturally leans towards work published a few years ago; for where the field is now, see “recently added”. How to read the signals
CRC Handbook of Chemistry and Physics
2016 · FWCI 174.50 · 13,961 citations
The 97th edition of the CRC Handbook of Chemistry and Physics is now available, featuring 20 new or updated tables and expanded content, continuing its legacy as a leading scientific reference.
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
Journal of the American Chemical Society · 1985 · Q1 · SJR 5.00 · FWCI 86.97 · 13,108 citations
The AM1 method is introduced as a new, general-purpose quantum mechanical molecular model that significantly improves upon the previous Austin 1 (AM1) model.
The Cambridge Structural Database
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2016 · Q2 · FWCI 1174.97 · 10,167 citations · Open access
The Cambridge Structural Database (CSD) is a comprehensive, 50-year-old repository of organic and metal-organic small-molecule crystal structures, serving as the primary platform for sharing structural chemistry data.
Comprehensive organic synthesis
Elsevier eBooks · 2014 · FWCI 123.96 · 6,250 citations
The second edition of Comprehensive Organic Synthesis is a fully revised and updated reference work offering a comprehensive overview of organic chemistry, essential for practitioners and students alike.
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
Journal of Applied Crystallography · 2021 · Q1 · FWCI 518.34 · 4,765 citations · Open access
CrystalExplorer21 is a free, cross-platform software for visualizing and analyzing molecular crystal structures, now featuring enhanced capabilities for calculating intermolecular interactions and interfacing with quantum-mechanical programs.
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
The Journal of Chemical Physics · 2024 · Q1 · FWCI 1287.05 · 4,181 citations
The Multiwfn program, after over a decade of development, now offers a comprehensive suite of tools for analyzing electron wavefunctions, essential for diverse quantum chemistry problems.
Molecular Fluorescence
2012 · FWCI 153.00 · 4,025 citations
This text is a preface and table of contents for a book on molecular fluorescence, outlining its key topics.
The Halogen Bond
Chemical Reviews · 2016 · Q1 · SJR 16.00 · FWCI 468.75 · 3,918 citations
The halogen bond is a directional, non-covalent interaction involving an electrophilic halogen atom and a nucleophilic region, with applications spanning material sciences to drug design.
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Journal of Chemical Theory and Computation · 2015 · Q1 · SJR 1.00 · FWCI 151.88 · 3,152 citations
The OPLS3 force field significantly improves accuracy in modeling small molecules and proteins, achieving less than 1 kcal/mol RMS error in predicting protein-ligand binding, a 30% enhancement over previous versions.
- Analytic combinatorics
2015 · FWCI 610.30 · 2,413 citations
This abstract describes a comprehensive textbook on analytic combinatorics, a mathematical field crucial for analyzing discrete structures in computer science, physics, biology, and chemistry.
Inorganic Chemistry: Principles of Structure and Reactivity
Bright Sky Publications eBooks · 2024 · FWCI 75.64 · 2,395 citations · Open access
This abstract is a product listing for a textbook titled 'Inorganic Chemistry: Principles of Structure and Reactivity'. It provides purchasing information rather than research findings.
11. Introduction to Spectroscopy
2018 · FWCI 752.85 · 2,069 citations
This abstract outlines a comprehensive textbook chapter covering fundamental spectroscopic techniques for molecular analysis, including Infrared, Nuclear Magnetic Resonance (NMR), Ultraviolet, and Mass Spectrometry.
The calculations of excited-state properties with Time-Dependent Density Functional Theory
Chemical Society Reviews · 2012 · Q1 · SJR 11.00 · FWCI 50.22 · 1,971 citations
Time-Dependent Density Functional Theory (TD-DFT) is now a widely adopted computational method for calculating molecular properties related to optical spectra, such as absorption and emission.
Introduction to Solid State Physics
WORLD SCIENTIFIC eBooks · 2018 · FWCI 55.53 · 1,936 citations
This is an introductory textbook on solid state physics, translated from Hebrew and designed for self-study.
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Physical Chemistry Chemical Physics · 2017 · Q2 · FWCI 58.14 · 1,799 citations
A new method derives a unique signature from the reduced density gradient (RDG) versus electron density (ED) plot to specifically identify and isolate intermolecular interaction regions.
NBO 6.0: Natural bond orbital analysis program
Journal of Computational Chemistry · 2013 · Q1 · SJR 1.00 · FWCI 64.66 · 1,709 citations
The new NBO 6.0 program offers "link-free" interactivity with electronic structure systems, enhancing its usability and expanding its analytical capabilities for a wider array of chemical species.
Rethinking the term “pi-stacking”
Chemical Science · 2012 · Q1 · SJR 2.00 · FWCI 64.61 · 1,653 citations
The commonly used terms “pi-stacking” and “pi–pi interactions” are misleading and should be abandoned as they do not accurately describe the forces driving association between aromatic molecules.
Halogen bonding and other σ-hole interactions: a perspective
Physical Chemistry Chemical Physics · 2013 · Q2 · FWCI 143.81 · 1,623 citations
σ-hole bonds are noncovalent interactions involving a positively charged region (σ-hole) on an atom and a negative site, with halogen bonding being a specific type. These interactions are primarily driven by electrostatics and polarization.
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
Journal of Computational Chemistry · 2019 · Q1 · SJR 1.00 · FWCI 92.98 · 1,563 citations
This study proposes a new classification of hydrogen bonds (HBs) based on their interaction energies and dominant forces, and develops predictive equations using electron density at the bond critical point.
A cartography of the van der Waals territories
Dalton Transactions · 2013 · Q2 · FWCI 65.62 · 1,558 citations · Open access
A comprehensive analysis of over five million interatomic non-bonded distances has yielded a consistent set of van der Waals radii for most naturally occurring elements.
Recently added
Hydrogen Bonds Determining the Conformation of Isolated Amino Acid Residues in Proteins: Re‐Examination of the Fully Extended C5 Structures
Journal of Peptide Science · 2026 · Q2
Intraresidue C5 hydrogen bonds stabilize fully extended amino acid conformations (φ, ψ ≈ ±180°) in proteins, with Gly showing the highest propensity and branched residues like Leu, Val, and Ile being disfavored.
Synthesis, Photophysical Properties, and Ab Initio Calculations of 2-(2-Hydroxy/methoxyphenyl)pyrimidines Substituted by Sterically Hindered Electron-Donating Groups
The Journal of Organic Chemistry · 2026 · Q2
Methoxy-substituted pyrimidines with bulky electron-donating groups exhibit tunable fluorescence, with NPh2 derivatives showing the highest quantum yields, driven by steric effects and twisted geometries that balance charge transfer and proton transfer pathways.
First principles reactive flux theory for surface reactions revealing multiple channels and recrossing dynamics
Nature Communications · 2026 · Q1 · SJR 4.00
A new first-principles reactive flux theory accurately calculates surface reaction rate coefficients, revealing distinct recrossing dynamics for CO oxidation and CO desorption on Pt(111) that align with experimental data.
Asymptotics for Graphically Divergent Series: Dense Digraphs and 2-SAT Formulae
The Electronic Journal of Combinatorics · 2026 · Q1 · 2 citations · Open access
A new method systematically derives complete asymptotic expansions for counting graph families in the dense regime by encoding coefficients into a bivariate 'coefficient generating function'.
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
The Journal of Chemical Physics · 2024 · Q1 · FWCI 1287.05 · 4,181 citations
The Multiwfn program, after over a decade of development, now offers a comprehensive suite of tools for analyzing electron wavefunctions, essential for diverse quantum chemistry problems.
Inorganic Chemistry: Principles of Structure and Reactivity
Bright Sky Publications eBooks · 2024 · FWCI 75.64 · 2,395 citations · Open access
This abstract is a product listing for a textbook titled 'Inorganic Chemistry: Principles of Structure and Reactivity'. It provides purchasing information rather than research findings.
Charge and Energy Transfer Dynamics in Molecular Systems
2023 · FWCI 18.59 · 973 citations
This comprehensive resource offers a unified description of charge and energy transfer phenomena in molecular systems, bridging coherent and dissipative dynamics from classic rate theories to ultrafast phenomena.
Physical Chemistry of Polymers
2023 · FWCI 2.16 · 817 citations
This book bridges polymer chemistry and engineering by introducing the physical chemistry of polymers, covering single chain statistics, multi-chain interactions, and chain dynamics.
Journals in this field
The journals that publish most of this field’s papers. Quartile (Q1–Q4), SJR and h-index are from SCImago Journal Rank; “in this field” is how many of the journal’s pooled papers belong here. What is a Q1 journal? · What is the h-index?
| Journal | Quartile | SJR | h-index | In this field | Summaries |
|---|---|---|---|---|---|
| Chemical Reviews | Q1 | 16.00 | 905 | 8 | 124 |
| Chemical Society Reviews | Q1 | 11.00 | 709 | 6 | 90 |
| Angewandte Chemie - International Edition | Q1 | 5.00 | 697 | 5 | 49 |
| Accounts of Chemical Research | Q1 | 5.00 | 495 | 4 | 19 |
| Journal of Computational Chemistry | Q1 | 1.00 | 226 | 3 | 6 |
| Journal of the American Chemical Society | Q1 | 5.00 | 759 | 2 | 43 |
| Nature Communications | Q1 | 4.00 | 634 | 2 | 94 |
| Chemical Science | Q1 | 2.00 | 255 | 2 | 6 |
Every journal in Physical and Theoretical Chemistry (Q1–Q4) →
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