Leaderboards/X-ray Diffraction in Crystallography

X-ray Diffraction in Crystallography

Last updated July 7, 2026

Rising Stars

New and hot

Rising Stars Researchers

1
Nathan J. Szymanski
University of Minnesota System
2
Bowen Deng
Lawrence Berkeley National Laboratory
3
Javier Fonseca
Institut Català de Nanociència i Nanotecnologia
4
So Takamoto
Preferred Networks (Japan)
5
Yeonghun Kang
University of Toronto
6
Munmun Basak
North Carolina State University
7
Sylwia Głowniak
Military University of Technology in Warsaw
8
Claudio Zeni
Microsoft Research (United Kingdom)
9
Sohrab Nasiri
Kaunas University of Technology
10
Haoyan Huo
Lawrence Berkeley National Laboratory

Rising Stars Papers

1
A generative model for inorganic materials design
Nature|2025
367 cit.
2
ChatMOF: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models
Nature Communications|2024
194 cit.
3
Systematic softening in universal machine learning interatomic potentials
npj Computational Materials|2025
112 cit.
4
Harnessing Large Language Models to Collect and Analyze Metal–Organic Framework Property Data Set
Journal of the American Chemical Society|2025
77 cit.
5
Mechanochemical Synthesis of MOF-303 and Its CO2 Adsorption at Ambient Conditions
Molecules|2024
46 cit.
6
Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification
npj Computational Materials|2024
42 cit.
7
Homochirality to design high-<i>T</i><sub>c</sub>lead-free ferroelastic semiconductors
Journal of Materials Chemistry C|2024
16 cit.
8
Sustainable Agro-Residue-Derived Cellulose Nanofibril Acetylation and Production of Biobased Barrier-Coated Packaging
ACS Sustainable Chemistry & Engineering|2024
16 cit.
9
Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis
Science Advances|2024
15 cit.
10
Metal–Organic Framework‐Based Antimicrobial Touch Surfaces to Prevent Cross‐Contamination
Advanced Materials|2024
8 cit.

Emerging Leaders

Gaining momentum

Emerging Leaders Researchers

1
Suzanna C. Ward
Cambridge Crystallographic Data Centre
2
Michael J. Eller
California State University System
3
Sorelle A. Friedler
Haverford College
4
Peichen Zhong
National University of Singapore
5
Brian DeCost
Material Measurement Laboratory
6
Silke Rehme
FIZ Karlsruhe – Leibniz Institute for Information Infrastructure
7
Sohrab Nasiri
Kaunas University of Technology
8
A. Sumaila
Kogi State University
9
Akinori Hoshikawa
Ibaraki University
10
Alpha A. Lee
Post University

Emerging Leaders Papers

1
Impedance-based forecasting of lithium-ion battery performance amid uneven usage
Nature Communications|2022
205 cit.
2
Rapid discovery of stable materials by coordinate-free coarse graining
Science Advances|2022
55 cit.
3
Discovery of SARS-CoV-2 papain-like protease (PL <sup>pro</sup> ) inhibitors with efficacy in a murine infection model
Science Advances|2024
49 cit.
4
Probing the chemical ‘reactome’ with high-throughput experimentation data
Nature Chemistry|2024
47 cit.
5
Deep learning of experimental electrochemistry for battery cathodes across diverse compositions
Joule|2024
40 cit.
6
Data-driven discovery of molecular photoswitches with multioutput Gaussian processes
Chemical Science|2022
38 cit.
7
Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset
Journal of Chemical Information and Modeling|2023
30 cit.
8
Why is EXAFS for complex concentrated alloys so hard? Challenges and opportunities for measuring ordering with X-ray absorption spectroscopy
Matter|2023
29 cit.
9
Predictive Minisci late stage functionalization with transfer learning
Nature Communications|2024
28 cit.
10
<i>CSD Communications</i> of the Cambridge Structural Database
IUCrJ|2022
27 cit.

Current Senior Leaders

Established & currently active

Current Senior Leaders Researchers

1
Horst Puschmann
Durham University
2
Carlos Fiolhais
Tulane University
3
Kristin A. Persson
Lawrence Berkeley National Laboratory
4
Hannes Jónsson
University of Iceland
5
Gerbrand Ceder
Lawrence Berkeley National Laboratory
6
Omar M. Yaghi
University of California, Berkeley
7
Simon J. L. Billinge
Columbia University
8
M. O’Keeffe
Arizona State University
9
Shilie Pan
Xinjiang Technical Institute of Physics & Chemistry
10
R. B. Von Dreele
Argonne National Laboratory

Current Senior Leaders Papers

1
<i>OLEX2</i>: a complete structure solution, refinement and analysis program
Journal of Applied Crystallography|2009
31.6k cit.
2
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Physical review. B, Condensed matter|1992
22k cit.
3
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
The Journal of Chemical Physics|2000
21.2k cit.
4
The Chemistry and Applications of Metal-Organic Frameworks
Science|2013
16.5k cit.
5
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
The Journal of Physical Chemistry B|2004
12.7k cit.
6
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
APL Materials|2013
12.7k cit.
7
A fast and robust algorithm for Bader decomposition of charge density
Computational Materials Science|2005
10.4k cit.
8
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
The Journal of Chemical Physics|2000
9.4k cit.
9
Reticular synthesis and the design of new materials
Nature|2003
9k cit.
10
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
Nature|1999
8.4k cit.

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