Search research articles
Contact Us
Filters
Showing results (1-10 of 12) with videos related to
Page
of 2
Sort By:
The Journal of Chemical Physics
|
October 24, 2019
Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping
Sagarmoy Mandal, Nisanth N Nair
Physical Chemistry Chemical Physics : PCCP
|
August 12, 2024
Molecular insights into the water dissociation and proton dynamics at the β-TaON (100)/water interface
Sagarmoy Mandal, Tushar Kanti Ghosh
Journal of Computational Chemistry
|
May 15, 2020
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves
Sagarmoy Mandal, Nisanth N Nair
Journal of Chemical Theory and Computation
|
March 19, 2021
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
Sagarmoy Mandal, Vaishali Thakkur, Nisanth N Nair
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 28, 2022
Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe<sup>2+</sup> /Fe<sup>3+</sup> Redox Reaction
Sagarmoy Mandal, Ritama Kar, Bernd Meyer, et al.
The Journal of Chemical Physics
|
October 15, 2018
Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions
Sagarmoy Mandal, Jayashrita Debnath, Bernd Meyer, et al.
Journal of Computational Chemistry
|
February 11, 2022
Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals
Sagarmoy Mandal, Ritama Kar, Tobias Klöffel, et al.
Journal of Chemical Theory and Computation
|
November 7, 2023
Speeding-up Hybrid Functional-Based <i>Ab Initio</i> Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat
Ritama Kar, Sagarmoy Mandal, Vaishali Thakkur, et al.
Journal of Chemical Theory and Computation
|
June 20, 2017
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
Giuseppe Fisicaro, Luigi Genovese, Oliviero Andreussi, et al.
Communications Chemistry
|
August 8, 2024
Pressure induced structural and electronic band transition in CsPbBr<sub>3</sub>
Dongzhou Zhang, Sagarmoy Mandal, Duck Young Chung, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 12) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
October 24, 2019
Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping
Sagarmoy Mandal, Nisanth N Nair
Physical Chemistry Chemical Physics : PCCP
|
August 12, 2024
Molecular insights into the water dissociation and proton dynamics at the β-TaON (100)/water interface
Sagarmoy Mandal, Tushar Kanti Ghosh
Journal of Computational Chemistry
|
May 15, 2020
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves
Sagarmoy Mandal, Nisanth N Nair
Journal of Chemical Theory and Computation
|
March 19, 2021
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
Sagarmoy Mandal, Vaishali Thakkur, Nisanth N Nair
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 28, 2022
Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe<sup>2+</sup> /Fe<sup>3+</sup> Redox Reaction
Sagarmoy Mandal, Ritama Kar, Bernd Meyer, et al.
The Journal of Chemical Physics
|
October 15, 2018
Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions
Sagarmoy Mandal, Jayashrita Debnath, Bernd Meyer, et al.
Journal of Computational Chemistry
|
February 11, 2022
Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals
Sagarmoy Mandal, Ritama Kar, Tobias Klöffel, et al.
Journal of Chemical Theory and Computation
|
November 7, 2023
Speeding-up Hybrid Functional-Based <i>Ab Initio</i> Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat
Ritama Kar, Sagarmoy Mandal, Vaishali Thakkur, et al.
Journal of Chemical Theory and Computation
|
June 20, 2017
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
Giuseppe Fisicaro, Luigi Genovese, Oliviero Andreussi, et al.
Communications Chemistry
|
August 8, 2024
Pressure induced structural and electronic band transition in CsPbBr<sub>3</sub>
Dongzhou Zhang, Sagarmoy Mandal, Duck Young Chung, et al.
Page
of 2