Leaderboards/Chemical Thermodynamics and Molecular Structure

Chemical Thermodynamics and Molecular Structure

Last updated July 7, 2026

Rising Stars

New and hot

Rising Stars Researchers

1
Philipp Pracht
Heidelberg University
2
Jonathan C. Bennion
United States Army Combat Capabilities Development Command
3
Yunsie Chung
Massachusetts Institute of Technology
4
Matthew S. Johnson
Sandia National Laboratories
5
E. S. Eyube
Modibbo Adama University of Technology
6
Andrea Daolio
Politecnico di Milano
7
Qiang Xu
Nanjing Brain Hospital
8
Elmira Ghanbari
Delft University of Technology
9
Ayesh Madushanka
Southern Methodist University
10
Carlos G. Albà
Khalifa University of Science and Technology

Rising Stars Papers

1
CREST—A program for the exploration of low-energy molecular chemical space
The Journal of Chemical Physics|2024
450 cit.
2
New modified Arrhenius equation to describe the temperature dependence of liquid phase reaction rates
Chemical Engineering Journal|2025
33 cit.
3
Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates
Chemical Science|2024
28 cit.
4
A machine learning based approach to reaction rate estimation
Reaction Chemistry & Engineering|2024
24 cit.
5
Mapping the Flammability Space of Sustainable Refrigerant Mixtures through an Artificial Neural Network Based on Molecular Descriptors
ACS Sustainable Chemistry & Engineering|2024
18 cit.
6
SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability
Journal of Chemical Information and Modeling|2024
15 cit.
7
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation
The Journal of Physical Chemistry B|2024
14 cit.
8
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
Journal of Chemical Theory and Computation|2024
14 cit.
9
A novel approach for designing efficient and sustainable cooling cycles with low global warming potential refrigerants
Applied Thermal Engineering|2024
13 cit.
10
QM40, Realistic Quantum Mechanical Dataset for Machine Learning in Molecular Science
Scientific Data|2024
10 cit.

Emerging Leaders

Gaining momentum

Emerging Leaders Researchers

1
Qinxue Chen
Beijing Museum of Natural History
2
Stephen M. Todd
Dassault Systèmes (United Kingdom)
3
Seyed Ali Sajadian
University of Kashan
4
Derek Craston
Office of Chief Medical Examiner
5
David A. Sheen
National Institute of Standards and Technology
6
Fariba Razmimanesh
University of Kashan
7
Marcel Stahn
University of Bonn
8
Z Zhang
National Institute of Metrology
9
Mikhail I. Yagofarov
Kazan Federal University
10
Shang‐Hao Liu
Anhui University of Science and Technology

Emerging Leaders Papers

1
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
Journal of Computational Chemistry|2022
3.5k cit.
2
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory
The Journal of Physical Chemistry A|2023
449 cit.
3
Experimental study of ketoconazole impregnation into polyvinyl pyrrolidone and hydroxyl propyl methyl cellulose using supercritical carbon dioxide: Process optimization
The Journal of Supercritical Fluids|2022
66 cit.
4
Solubility of favipiravir (as an anti-COVID-19) in supercritical carbon dioxide: An experimental analysis and thermodynamic modeling
The Journal of Supercritical Fluids|2022
59 cit.
5
Measurement and modeling of metoclopramide hydrochloride (anti-emetic drug) solubility in supercritical carbon dioxide
Arabian Journal of Chemistry|2022
52 cit.
6
Experimental analysis and thermodynamic modelling of lenalidomide solubility in supercritical carbon dioxide
Arabian Journal of Chemistry|2022
51 cit.
7
Experimental and modeling investigation of Glibenclamide solubility in supercritical carbon dioxide
Fluid Phase Equilibria|2022
49 cit.
8
Solubility of Pholcodine (antitussive drug) in supercritical carbon dioxide: Experimental data and thermodynamic modeling
Fluid Phase Equilibria|2022
42 cit.
9
Solubility measurement of the fludrocortisone acetate in supercritical carbon dioxide: Experimental and modeling assessments
The Journal of Supercritical Fluids|2022
41 cit.
10
Solubility measurement of verapamil for the preparation of developed nanomedicines using supercritical fluid
Scientific Reports|2023
41 cit.

Current Senior Leaders

Established & currently active

Current Senior Leaders Researchers

1
John M. Prausnitz
University of California, Berkeley
2
Robert J. Harrison
Stony Brook University
3
Julian Tirado‐Rives
Queen's University Belfast
4
J. Ilja Siepmann
University of Minnesota System
5
Stefan Grimme
Center for Theoretical Physics
6
Gabriele Sadowski
TU Dortmund University
7
Nicolas Sbirrazzuoli
Centre National de la Recherche Scientifique
8
Mark A. Spackman
The University of Western Australia
9
Sergey P. Verevkin
University of Rostock
10
Donald G. Truhlar
University of Minnesota System

Current Senior Leaders Papers

1
A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
The Journal of Chemical Physics|2010
56.9k cit.
2
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Journal of Computational Chemistry|2006
30.8k cit.
3
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
Theoretical Chemistry Accounts|2007
30k cit.
4
Effect of the damping function in dispersion corrected density functional theory
Journal of Computational Chemistry|2011
27.1k cit.
5
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
The Journal of Physical Chemistry B|2009
17.4k cit.
6
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
The Journal of Chemical Physics|1992
15.5k cit.
7
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
Journal of the American Chemical Society|1996
15.3k cit.
8
Hirshfeld surface analysis
CrystEngComm|2008
7.8k cit.
9
Density Functionals with Broad Applicability in Chemistry
Accounts of Chemical Research|2008
7.1k cit.
10
Local compositions in thermodynamic excess functions for liquid mixtures
AIChE Journal|1968
6.7k cit.

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