Search Results - "ROY DIPANKAR" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters

Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters

by Roy, Dipankar, Kovalenko, Andriy
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.05.2019)

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Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water Prediction

Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water Prediction

by Roy, Dipankar, Patel, Chandan
Published in Molecules (Basel, Switzerland) (13.01.2023)

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Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory

Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory

by Roy, Dipankar, Kovalenko, Andriy
Published in International journal of molecular sciences (11.05.2021)

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Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory

Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory

by Roy, Dipankar, Kovalenko, Andriy
Published in Molecules (Basel, Switzerland) (04.10.2022)

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Evaluating performance of the approximate 3D-RISM-KH molecular solvation theory for solvation free energies in alkanes and alkane-water partition coefficients

Evaluating performance of the approximate 3D-RISM-KH molecular solvation theory for solvation free energies in alkanes and alkane-water partition coefficients

by Roy, Dipankar, Kovalenko, Andriy
Published in Journal of molecular liquids (15.05.2023)

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Poly(Ionic Liquid)-Derived Graphitic Nanoporous Carbon Membrane Enables Superior Supercapacitive Energy Storage

Poly(Ionic Liquid)-Derived Graphitic Nanoporous Carbon Membrane Enables Superior Supercapacitive Energy Storage

by Zhang, Weiyi, Wei, Shen, Wu, Yongneng, Wang, Yong-Lei, Zhang, Miao, Roy, Dipankar, Wang, Hong, Yuan, Jiayin, Zhao, Qiang
Published in ACS nano (24.09.2019)

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Predicting Accurate Solvation Free Energy in n‑Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices

Predicting Accurate Solvation Free Energy in n‑Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices

by Roy, Dipankar, Blinov, Nikolay, Kovalenko, Andriy
Published in The journal of physical chemistry. B (05.10.2017)

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Optimization and prediction of paver block properties with ceramic waste as fine aggregate using response surface methodology

Optimization and prediction of paver block properties with ceramic waste as fine aggregate using response surface methodology

by Kiran, G. Uday, Nakkeeran, G., Roy, Dipankar, Alaneme, George Uwadiegwu
Published in Scientific reports (08.10.2024)

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Journal Article

Investigating the potential of waste glass in paver block production using RSM

Investigating the potential of waste glass in paver block production using RSM

by Naik, Bhukya Govardhan, Nakkeeran, G., Roy, Dipankar, Alaneme, George Uwadiegwu
Published in Scientific reports (14.09.2024)

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Experimental Strategies for Studying Tribo-Electrochemical Aspects of Chemical–Mechanical Planarization

Experimental Strategies for Studying Tribo-Electrochemical Aspects of Chemical–Mechanical Planarization

by Gamagedara, Kassapa, Roy, Dipankar
Published in Lubricants (01.02.2024)

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Journal Article

Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?

Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?

by Roy, Dipankar, Kovalenko, Andriy
Published in Thermo (01.09.2023)

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To Pass or Not To Pass: Predicting the Blood–Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory

To Pass or Not To Pass: Predicting the Blood–Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory

by Roy, Dipankar, Hinge, Vijaya Kumar, Kovalenko, Andriy
Published in ACS omega (15.10.2019)

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A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations

A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations

by Patel, Chandan, Roy, Dipankar
Published in Physchem (01.12.2021)

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Cloning and high-level expression of monomeric human superoxide dismutase 1 (SOD1) and its interaction with pyrimidine analogs

Cloning and high-level expression of monomeric human superoxide dismutase 1 (SOD1) and its interaction with pyrimidine analogs

by LeVatte, Marcia, Lipfert, Matthias, Roy, Dipankar, Kovalenko, Andriy, Wishart, David Scott
Published in PloS one (26.02.2021)

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Extension of the approximate 3D-RISM-KH molecular solvation theory to liquid aniline and pyridines

Extension of the approximate 3D-RISM-KH molecular solvation theory to liquid aniline and pyridines

by Roy, Dipankar, Kovalenko, Andriy
Published in Results in Chemistry (01.01.2022)

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Journal Article

Low Carbon Sinter Making: Use of Inert Gas to Improve Sinter RDI

Low Carbon Sinter Making: Use of Inert Gas to Improve Sinter RDI

by Sinha, Moni, Chaudhary, Pradeep, Mondal, Meghna, Roy, Dipankar, Singh, Amit, Sinha, Surajit
Published in ISIJ International (15.10.2021)

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A decomposition analysis to understand the wealth-based inequalities in child vaccination in rural Southern Assam: A cross-sectional study

A decomposition analysis to understand the wealth-based inequalities in child vaccination in rural Southern Assam: A cross-sectional study

by Roy, Dipankar, Debnath, Avijit, Sarma, Munmi, Roy, Dipanjan, Das, Kinnor
Published in Indian journal of community medicine (01.01.2023)

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Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory

Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory

by Roy, Dipankar, Kovalenko, Andriy
Published in J (13.10.2021)

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Mechanistic Insights and the Role of Cocatalysts in Aza-Morita−Baylis−Hillman and Morita−Baylis−Hillman Reactions

Mechanistic Insights and the Role of Cocatalysts in Aza-Morita−Baylis−Hillman and Morita−Baylis−Hillman Reactions

by Roy, Dipankar, Patel, Chandan, Sunoj, Raghavan B
Published in Journal of organic chemistry (18.09.2009)

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Ab Initio and Density Functional Theory Evidence on the Rate-Limiting Step in the Morita−Baylis−Hillman Reaction

Ab Initio and Density Functional Theory Evidence on the Rate-Limiting Step in the Morita−Baylis−Hillman Reaction

by Roy, Dipankar, Sunoj, Raghavan B
Published in Organic letters (08.11.2007)

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