Sagarmoy Mandal
Physics and Astronomy · Purdue University West Lafayette
Publications
25
Citations
240
Est. group size
~1
Recurring co-author estimate
Active years
8
Publishing since 2017
Sagarmoy Mandal works on computational chemistry and physics, using computer simulations (ab initio molecular dynamics) to study chemical reactions, water interfaces with materials, and electronic structure of crystals. A recurring focus is developing faster, more efficient simulation methods, such as speeding up calculations that use 'hybrid functionals' (a type of quantum chemistry approximation) to model proton transfer, redox reactions, and free energy changes in solution and at surfaces.
Publication output has grown over the past decade, rising from about one paper per year in 2017-2018 to a peak of eight in 2023, with a mean of roughly 3.2 papers per year over the last five years.
Generated by claude-sonnet-5 from public bibliographic data · Jul 20, 2026
- Pressure induced structural and electronic band transition in CsPbBr3
Communications Chemistry · 2024
- Molecular insights into the water dissociation and proton dynamics at the β-TaON (100)/water interface
Physical Chemistry Chemical Physics · 2024
- Molecular Insights into the Water Dissociation and Proton Dynamics at the $β$-TaON (100)/Water Interface
arXiv (Cornell University) · 2024
- Speeding-up Hybrid Functional-Based <i>Ab Initio</i> Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat
Journal of Chemical Theory and Computation · 2023
- Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
arXiv (Cornell University) · 2023
- Hybrid Functional and Plane Waves based <i>Ab Initio</i> Molecular Dynamics Study of the Aqueous Fe<sup>2+</sup>/Fe<sup>3+</sup> Redox Reaction**
ChemPhysChem · 2022
- Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe$^{2+}$/Fe$^{3+}$ Redox Reaction
arXiv (Cornell University) · 2022
- Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals
Journal of Computational Chemistry · 2022
- Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based <i>Ab Initio</i> Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution
Journal of Chemical Theory and Computation · 2021
- Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane\n Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer\n Reactions in Enzymes and in Solution
arXiv (Cornell University) · 2021
- Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in Enzymes and in Solution
arXiv (Cornell University) · 2021
- Improving the Scaling and Performance of Multiple Time Stepping based\n Molecular Dynamics with Hybrid Density Functionals
arXiv (Cornell University) · 2021
- Efficient computation of free energy surfaces of chemical reactions using <i>ab initio</i> molecular dynamics with hybrid functionals and plane waves
Journal of Computational Chemistry · 2020
- Efficient Computation of Free Energy Surfaces of Chemical Reactions\n using Ab Initio Molecular Dynamics with Hybrid Functionals and Plane Waves
arXiv (Cornell University) · 2020
- Efficient Computation of Free Energy Surfaces of Chemical Reactions using Ab Initio Molecular Dynamics with Hybrid Functionals and Plane Waves
PubMed · 2020
- arXiv (Cornell University)×8
- The Cambridge Structural Database×4
- Journal of Chemical Theory and Computation×3
- Journal of the American Chemical Society×2
- Journal of Computational Chemistry×2
- John M. Herbert
Physics and Astronomy · The Ohio State University
- Lyudmila V. Slipchenko
Physics and Astronomy · Purdue University West Lafayette
- Biswajit Biswas
Physics and Astronomy · The Ohio State University
- Saswata Dasgupta
Physics and Astronomy · The Ohio State University
- Suranjan K. Paul
Physics and Astronomy · The Ohio State University
This profile was generated automatically from public scholarly data (OpenAlex). Group size and activity levels are estimates derived from co-authorship patterns.
Last updated Jul 20, 2026.
Claim or correct this profile