Leaderboards/Crystallography and molecular interactions

Crystallography and molecular interactions

Last updated July 7, 2026

Rising Stars

New and hot

Rising Stars Researchers

1
Sylwia Głowniak
Military University of Technology in Warsaw
2
Peter C. Müller
Czech Academy of Sciences, Institute of Inorganic Chemistry
3
Philipp Erdmann
Heidelberg University
4
Andrea Daolio
Politecnico di Milano
5
Andrew Docker
University of Cambridge
6
Si Nga Wong
Nano and Advanced Materials Institute
7
Kyle R. Bryenton
Dalhousie University
8
Tunde L. Yusuf
Nigerian Defence Academy
9
Jethro Beamish-Cook
University of Reading
10
Benyu Zhou
Cornell University

Rising Stars Papers

1
Mechanochemical Synthesis of MOF-303 and Its CO2 Adsorption at Ambient Conditions
Molecules|2024
46 cit.
2
How to Deal with Charge in the Ranking of Lewis Acidity: Critical Evaluation of an Extensive Set of Cationic Lewis Acids
Angewandte Chemie International Edition|2024
40 cit.
3
Discovery of new cocrystals beyond serendipity: lessons learned from successes and failures
CrystEngComm|2024
27 cit.
4
Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations
Inorganic Chemistry|2024
27 cit.
5
Chemical bonding in phase-change chalcogenides
Journal of Physics Condensed Matter|2024
25 cit.
6
Design of S-Scheme CuInS<sub>2</sub>/CeO<sub>2</sub> Heterojunction for Enhanced Photocatalytic Degradation of Pharmaceuticals in Wastewater
Langmuir|2025
25 cit.
7
Rational design of S‒scheme Cd0.5Zn0.5S/CeO2 heterojunction for enhanced photooxidation of antibiotics and photoreduction of Cr(VI)
Ceramics International|2024
22 cit.
8
Synergistically enhanced photoelectrocatalytic degradation of ciprofloxacin <i>via</i> oxygen vacancies and internal electric field on a NiSe<sub>2</sub>/WO<sub>3</sub> photoanode
Catalysis Science & Technology|2024
21 cit.
9
Charge Redistribution in NiSe<sub>2</sub>/MoS<sub>2</sub> n–n Heterojunction towards the Photoelectrocatalytic Degradation of Ciprofloxacin
ChemElectroChem|2024
19 cit.
10
Development of favipiravir dry powders for intranasal delivery: An integrated cocrystal and particle engineering approach via spray freeze drying
International Journal of Pharmaceutics|2024
17 cit.

Emerging Leaders

Gaining momentum

Emerging Leaders Researchers

1
Suzanna C. Ward
Cambridge Crystallographic Data Centre
2
Qinxue Chen
Beijing Museum of Natural History
3
Philip Shushkov
Indiana University Bloomington
4
Hamidreza Emamian
Islamic Azad University, Tehran
5
Sergey A. Adonin
A.E. Favorsky Irkutsk Institute of Chemistry
6
Manjit K. Bhattacharyya
Cotton University
7
V.R. Vangala
University of Bradford
8
Puthannur K. Anjalikrishna
National Institute for Interdisciplinary Science and Technology
9
Daniil M. Ivanov
St Petersburg University
10
Giovanni Bistoni
University of Perugia

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
Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity
Wiley Interdisciplinary Reviews Computational Molecular Science|2022
455 cit.
3
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory
The Journal of Physical Chemistry A|2023
449 cit.
4
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes
Journal of Chemical Theory and Computation|2023
32 cit.
5
Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset
Journal of Chemical Information and Modeling|2023
30 cit.
6
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies
Accounts of Chemical Research|2024
30 cit.
7
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins <i>via</i> chiral Brønsted acid catalysts
Chemical Science|2022
29 cit.
8
<i>CSD Communications</i> of the Cambridge Structural Database
IUCrJ|2022
27 cit.
9
Accurate theoretical evaluation of strain energy of all-carboatomic ring (cyclo[2n]carbon), boron nitride ring, and cyclic polyacetylene
Chinese Physics B|2022
25 cit.
10
Cu(II) pentaiodobenzoate complexes: “super heavy carboxylates” featuring strong halogen bonding
Polyhedron|2022
23 cit.

Current Senior Leaders

Established & currently active

Current Senior Leaders Researchers

1
Donald G. Truhlar
University of Minnesota System
2
Feiwu Chen
University of Science and Technology Beijing
3
Horst Puschmann
Durham University
4
Lars Goerigk
The University of Melbourne
5
Gautam R. Desiraju
University of Petroleum and Energy Studies
6
Martin Karplus
Harvard University
7
Antonio Frontera
Demos
8
Robert J. Harrison
Stony Brook University
9
Michael J. Zaworotko
University of Limerick
10
Pavel Hobza
Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

Current Senior Leaders Papers

1
Multiwfn: A multifunctional wavefunction analyzer
Journal of Computational Chemistry|2011
43k cit.
2
<i>OLEX2</i>: a complete structure solution, refinement and analysis program
Journal of Applied Crystallography|2009
31.6k 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
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Journal of Computational Chemistry|1983
14.9k cit.
8
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
The Journal of Physical Chemistry B|1998
14.5k cit.
9
Density Functionals with Broad Applicability in Chemistry
Accounts of Chemical Research|2008
7.1k cit.
10
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
The Journal of Chemical Physics|2006
5.1k cit.

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