Search Results - "Biswas, Sohag" :: K.UTB vyhledávací portál

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Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate

by Biswas, Sohag, Mallik, Bhabani S
Published in The journal of physical chemistry. B (07.03.2019)

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Nonthermal Plasma Activation of Adsorbates: The Case of CO on Pt

by Kim, Minseok, Biswas, Sohag, Barraza Alvarez, Isabel, Christopher, Phillip, Wong, Bryan M., Mangolini, Lorenzo
Published in JACS Au (26.08.2024)

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Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study

by Biswas, Sohag, Chakraborty, Debashree, Mallik, Bhabani S
Published in ACS omega (28.02.2018)

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Surface‐modified Ag@Ru‐P25 for photocatalytic CO2 conversion with high selectivity over CH4 formation at the solid–gas interface

by Hiragond, Chaitanya B., Biswas, Sohag, Powar, Niket S., Lee, Junho, Gong, Eunhee, Kim, Hwapyong, Kim, Hong Soo, Jung, Jin‐Woo, Cho, Chang‐Hee, Wong, Bryan M., In, Su‐Il
Published in Carbon energy (01.01.2024)

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Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

by Biswas, Sohag, Wong, Bryan M.
Published in Journal of physical chemistry. C (20.06.2024)

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Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics

by Biswas, Sohag, Wong, Bryan M.
Published in Journal of molecular liquids (15.05.2021)

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Degradation of Perfluorooctanoic Acid on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

by Biswas, Sohag, Wong, Bryan M.
Published in Environmental science & technology (25.04.2023)

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High-Temperature Decomposition of Diisopropyl Methylphosphonate on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

by Biswas, Sohag, Wong, Bryan M
Published in Journal of physical chemistry. C (14.10.2021)

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Aqueous hydroxyl group as the vibrational probe to access the hydrophobicity of amide derivatives

by Biswas, Sohag, Mallik, Bhabani S.
Published in Journal of molecular liquids (01.03.2020)

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Solvent-mediated dynamics and stretching profile of amide modes: QM/MM simulations of N-methylacetamide in ionic and various molecular liquids

by Biswas, Sohag, Mallik, Bhabani S.
Published in Journal of molecular liquids (01.11.2020)

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Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics

by Biswas, Sohag, Wong, Bryan M.
Published in Journal of molecular liquids (11.02.2021)

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Differing preferential ion binding to the peptide bond in ionic environment from classical and first principles molecular dynamics simulations

by Biswas, Sohag, Mallik, Bhabani S.
Published in Journal of molecular liquids (15.11.2020)

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Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

by Biswas, Sohag, Yamijala, Sharma S. R. K. C., Wong, Bryan M.
Published in Environmental science & technology (21.06.2022)

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Aqueous solvation of an amide molecule from first principles molecular simulations: Structure, hydrogen bond dynamics and spectral signature

by Biswas, Sohag, Mallik, Bhabani S.
Published in Journal of molecular liquids (01.12.2015)

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Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

by Biswas, Sohag, Mallik, Bhabani S
Published in Physical chemistry chemical physics : PCCP (12.04.2017)

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Advanced experimental and computational approaches for advanced reduction of per- and polyfluoroalkyl substances

by Biswas, Sohag, Wang, Xian, Wong, Bryan M
Published in Current opinion in chemical engineering (01.06.2024)

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Proton transfer from water to anion: Free energy profile from first principles metadynamics simulations

by Biswas, Sohag, Mallik, Bhabani S.
Published in Journal of molecular liquids (01.07.2016)

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Reduced Energy Cost of Ammonia Synthesis Via RF Plasma Pulsing

by Kim, Minseok, Biswas, Sohag, Nava, Giorgio, Wong, Bryan M., Mangolini, Lorenzo
Published in ACS sustainable chemistry & engineering (21.11.2022)

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Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules

by Biswas, Sohag, Mallik, Bhabani S
Published in The journal of physical chemistry. B (16.05.2019)

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Beyond Conventional Density Functional Theory: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances

by Biswas, Sohag, Wong, Bryan M.
Published in ACS ES&T engineering (12.01.2024)

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