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S

Sandip De

basf se

22H-index
85Paper Count
4.6KCitation Count
Published Papers 27
Publication Date
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From global optimization to transition state search: an automated workflow for surface reaction barriers
errnpj Computational Materials
IF11.9
err2026-09-04
err0
errOAAI
errHyunwook Jung; Emanuel Colombi Manzi; Tiago J. Goncalves; Vanessa J. Bukas; Sandip De; Johannes T. Margraf; Karsten Reuter; Hendrik H. Heenen
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Surface-Engineered Mo2TiC2Tx MXene for Moisture-Resilient High-Performance Energy Storage
errj. mater. chem. a
IF0
err2026-05-29
err0
PREAI
errDurga Madhab Pani; SANDIP DE; Olivier Plantevin; Yashodhan Iyer; Brahmananda Chakraborty; Shyamal Chatterjee
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Seed-Mediated Colloidal Synthesis of Multimetallic and High-Entropy Alloy Nanocrystal Libraries with Enhanced Catalytic Performance
errJournal of the American Chemical Society
IF15.6
err2026-04-09
err0
PREAI
errJinwon Oh; Shuang Han; Evan J. Gardner; Rohan Parekh; Audrey Dannar; Pin-Hung Chung; Kaifeng Zheng; Anna Mian; Karen C. Bustillo; Christian Reece; Anatoly I. Frenkel; Colin Ophus; Carlos Lizandara-Pueyo; Sandip De; Matteo Cargnello
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errSave
Simple Heuristics for Advanced Sampling of Reactive Species on Surfaces
errACS Catalysis
IF13.1
err2026-02-03
err0
PREAI
errEdvin Fako; Sandip De
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errSave
Data as a Key Resource in Catalysis: A Community Account
errCHEMCATCHEM
IF3.9
err2025-12-01
err0
PREAI
errMendes, Pedro S. F.; Lopez, Nuria; De, Sandip; Fushimi, Rebecca; Yildirim, Ramazan; Trunschke, Annette
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errSave
Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
errScientific Data
IF6.9
err2025-11-21
err0
errOAAI
errArslan Mazitov; Sofiia Chorna; Guillaume Fraux; Marnik Bercx; Giovanni Pizzi; Sandip De; Michele Ceriotti
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errSave
Copper Gallium Aluminum Mixed Metal Oxides as Alternative Catalyst Candidates for Efficient Conversion of Carbon Dioxide to Methanol and Dimethyl Ether
errACS Catalysis
IF13.1
err2025-10-30
err0
PREAI
errSebastian Weber; Edvin Fako; Tiago J. Goncalves; Sandip De; Chiara Boscagli; Matthias Müller; Shuang Han; Ivana Jevtovikj; Robert Baumgarten; Michael Geske; Raoul Naumann d’Alnoncourt; Sheena Agarwal; Mohammad Khatamirad; Ansgar Schäfer; Frank Rosowski; Elias Frei; Stephan A. Schunk
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errSave
MLIPX: machine-learned interatomic potential eXploration
errJOURNAL OF PHYSICS-CONDENSED MATTER
IF2.6
err2025-09-22
err0
PREAI
errZills, Fabian; Agarwal, Sheena; Goncalves, Tiago J.; Gupta, Srishti; Fako, Edvin; Han, Shuang; Mueller, Imke Britta; Holm, Christian; De, Sandip
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errSave
Stabilizing Ru in Multicomponent Alloy as Acidic Oxygen Evolution Catalysts with Machine Learning-Enabled Structural Insights and Screening
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-03-12
err0
PREAI
errMaulana, Arifin Luthfi; Han, Shuang; Shan, Yu; Chen, Peng-Cheng; Lizandara-Pueyo, Carlos; De, Sandip; Schierle-Arndt, Kerstin; Yang, Peidong
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Exploring the Intricacies of Glycerol Hydrodeoxygenation on Copper Surface: A Comprehensive Investigation with the Aid of Machine Learning Force Field
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2025-03-01
err0
PREAI
errGupta, Srishti; Rajan, Ajin; Fako, Edvin; Goncalves, Tiago J.; Mueller, Imke B.; Varghese, Jithin John; Schaefer, Ansgar; De, Sandip
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errSave
From Poison to Promotor: Spatially Isolated Metal Sites in Supported Rhodium Sulfides as Hydroformylation Catalysts
errSMALL STRUCTURES
IF11.3
err2024-11-28
err0
PREAI
errNeyyathala, Arjun; Fako, Edvin; De, Sandip; Gashnikova, Daria; Maurer, Florian; Grunwaldt, Jan-Dierk; Schunk, Stephan A.; Hanf, Schirin
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errSave
Improved ammonia gas adsorption of surface engineered WS2 nanoflakes
errJOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
IF7.2
err2024-10-01
err0
PREAI
errDe, Sandip; Rajbhar, Manoj K.; Rawat, Ashima; Sahoo, Deepak Kumar; Pani, Durga Madhab; Pandey, Ravindra; Chatterjee, Shyamal
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Augmented ammonia sensing of ion-beam modified MoSe 2
errSURFACES AND INTERFACES
IF6.3
err2024-06-01
err1
PREAI
errDe, Sandip; Rajbhar, Manoj K.; Sanyal, Gopal; Chakraborty, Brahmananda; Sharma, Chandra Shekhar; Chatterjee, Shyamal
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errSave
Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2023-10-04
err21
errOAAI
errSchaaf, Lars L.; Fako, Edvin; De, Sandip; Schaefer, Ansgar; Csanyi, Gabor
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errSave
Data-driven Design of Enhanced In-based Catalyst for CO2 to Methanol Reaction
errCHEMCATCHEM
IF3.9
err2023-07-26
err2
errOAAI
errKhatamirad, Mohammad; Fako, Edvin; De, Sandip; Mueller, Matthias; Boscagli, Chiara; Baumgarten, Robert; Ingale, Piyush; d'Alnoncourt, Raoul Naumann; Rosowski, Frank; Schunk, Stephan Andreas
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errSave
Modeling high-entropy transition metal alloys with alchemical compression
errPHYSICAL REVIEW MATERIALS
IF3.4
err2023-04-26
err30
errOAAI
errLopanitsyna, Nataliya; Fraux, Guillaume; Springer, Maximilian A.; De, Sandip; Ceriotti, Michele
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errSave
A data-driven high-throughput workflow applied to promoted In-oxide catalysts for CO2 hydrogenation to methanol
errCATALYSIS SCIENCE & TECHNOLOGY
IF4.2
err2023-01-01
err4
errOAAI
errKhatamirad, Mohammad; Fako, Edvin; Boscagli, Chiara; Mueller, Matthias; Ebert, Fabian; d'Alnoncourt, Raoul Naumann; Schaefer, Ansgar; Schunk, Stephan Andreas; Jevtovikj, Ivana; Rosowski, Frank; De, Sandip
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errSave
Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence
errACS CATALYSIS
IF13.1
err2022-01-31
err26
errOAAI
errFoppa, Lucas; Sutton, Christopher; Ghiringhelli, Luca M.; De, Sandip; Loeser, Patricia; Schunk, Stephan A.; Schaefer, Ansgar; Scheffler, Matthias
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An assessment of the structural resolution of various fingerprints commonly used in machine learning
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2021-04-06
err49
errOAAI
errParsaeifard, Behnam; De, Deb Sankar; Christensen, Anders S.; Faber, Felix A.; Kocer, Emir; De, Sandip; Behler, Joerg; von Lilienfeld, Anatole; Goedecker, Stefan
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Machine Learning-Guided Approach for Studying Solvation Environments
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-12-06
err61
errOAAI
errBasdogan, Yasemin; Groenenboom, Mitchell C.; Henderson, Ethan; De, Sandip; Rempe, Susan B.; Keith, John A.
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errSave

Research Directions

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Co-authors
Cooperation Journals
P
Peidong Yang
H-index: 192 · Papers: 685
M
Michele Parrinello
H-index: 155 · Papers: 924
M
Matthias Scheffler
H-index: 133 · Papers: 1.0K
G
Gregory A. Voth
H-index: 114 · Papers: 990
L
Lyndon Emsley
H-index: 106 · Papers: 739
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