Santanu Chaudhuri

Argonne National Laboratory — United States

Materials Science · Physical Sciences

26h-index2.3kcitations177works5.82yr avg
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Research Topics

X-ray Diffraction in Crystallography(25), Energetic Materials and Combustion(24), Crystallization and Solubility Studies(22), Machine Learning in Materials Science(21), Hydrogen Storage and Materials(19)

Publications177 total

The role of moisture in MgCl <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si47.svg" display="inline" id="d1e1365"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> salt: A multiscale approach to TES performance
International Journal of Heat and Mass Transfer·2025
Steering an Active Learning Workflow Towards Novel Materials Discovery via Queue Prioritization
2025
Photochemical CO<sub>2</sub> Reduction by a Postsynthetically Modified Zr-MOF
Inorganic Chemistry·2025· 2 cited
Molecular Simulation-Driven Design of Functionalized Cellulose Nanocrystals toward Improved Dispersibility and Stabilization in Ethanol
Langmuir·2025
Enhancing the OPLS-AA force field for cellulose Iβ: structural stability and surface functionalization capability with the CM5 charge model
Carbohydrate Polymers·2025· 1 citedOpen Access
MOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow
arXiv (Cornell University)·2025· 1 citedOpen Access
The Role of Moisture in Mgcl2 Salt: A Multiscale Approach to Tes Performance
SSRN Electronic Journal·2025Open Access
From Atomistic Models to Machine Learning: Predictive Design of Nanocarbons under Extreme Conditions
SSRN Electronic Journal·2025Open Access
A Sustainable Manufacturing Paradigm to Address Grand Challenges in Sustainability and Climate Change
ACS Sustainable Resource Management·2024· 2 citedOpen Access
Deciphering the Coarse-Grained Model of Ionic Liquid by Tunning the Interaction Level and Bead Types of Martini 3 Force Field
Physchem·2024· 1 citedOpen Access
Biorenewable Exfoliation of Electronic-Grade Printable Graphene Using Carboxylated Cellulose Nanocrystals
ACS Applied Materials & Interfaces·2024· 5 cited
Structure, Bonding, and Vibrational Dynamics of a Triamine High Energy Density Material under Pressure
The Journal of Physical Chemistry C·2024· 2 citedOpen Access
A Multiscale Inelastic Internal State Variable Corrosion Model
Materials·2024· 1 citedOpen Access
Insight into material behavior via surface free energy calculations for common energetic materials
Propellants Explosives Pyrotechnics·2024· 4 citedOpen Access
Nobility vs. mobility: Insights into molten salt corrosion mechanisms of high-entropy alloys via high-throughput experiments and machine learning
Matter·2024· 11 citedOpen Access
A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture
Communications Chemistry·2024· 70 citedOpen Access
Multiscale interface delamination and fracture of oriented HMX/HTPB interfaces using steered molecular dynamics simulations
AIP conference proceedings·2024· 1 citedOpen Access
Environmentally sustainable lithium-ion battery cathode binders based on cellulose nanocrystals
Journal of Materials Chemistry A·2024· 9 citedOpen Access
Improving Molecular Dynamics Simulations of Cellulose I𝛽: A Cm5-Opls Model for Crystalline Integrity and Surfacefunctionalization
SSRN Electronic Journal·2024Open Access
Computational Fluid Dynamics Modeling of the Filtration of 2D Materials Using Hollow Fiber Membranes
ChemEngineering·2023· 8 citedOpen Access
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Frequent Co-authors

Clare P. Grey(7), Kaushik Joshi(6), Jason Graetz(4), Martin Losada(4), Xavier Bidault(4), J.J. Reilly(3), Peter J. Chupas(3), Jason Hattrick‐Simpers(3), Adrien Couet(3), Paul A. Madden(3), Pikee Priya(3), Arash Samaei(3), James T. Muckerman(2), Jie Xiao(2), James T. Muckerman(2), Francis Wang(2), Yafei Wang(2), Bonita Goh(2), Phalgun Nelaturu(2), Michael Moorehead(2)