Search Results - "Malpathak, Shreyas" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Non-linear correlation functions and zero-point energy flow in mixed quantum-classical semiclassical dynamics

Non-linear correlation functions and zero-point energy flow in mixed quantum-classical semiclassical dynamics

by Malpathak, Shreyas, Ananth, Nandini
Published in The Journal of chemical physics (14.03.2023)

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Journal Article

Transition-Metal-Free C–H Hydroxylation of Carbonyl Compounds

Transition-Metal-Free C–H Hydroxylation of Carbonyl Compounds

by Chaudhari, Moreshwar B, Sutar, Yogesh, Malpathak, Shreyas, Hazra, Anirban, Gnanaprakasam, Boopathy
Published in Organic letters (07.07.2017)

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Journal Article

A Linearized Semiclassical Dynamics Study of the Multiquantum Vibrational Relaxation of NO Scattering from a Au(111) Surface

A Linearized Semiclassical Dynamics Study of the Multiquantum Vibrational Relaxation of NO Scattering from a Au(111) Surface

by Malpathak, Shreyas, Ananth, Nandini
Published in The journal of physical chemistry letters (25.01.2024)

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Journal Article

A Semiclassical Framework for Mixed Quantum Classical Dynamics

A Semiclassical Framework for Mixed Quantum Classical Dynamics

by Malpathak, Shreyas, Church, Matthew S., Ananth, Nandini
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.09.2022)

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Journal Article

Direct dynamics simulations of the unimolecular dissociation of dioxetane: Probing the non-RRKM dynamics

Direct dynamics simulations of the unimolecular dissociation of dioxetane: Probing the non-RRKM dynamics

by Malpathak, Shreyas, Ma, Xinyou, Hase, William L
Published in The Journal of chemical physics (28.04.2018)

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Journal Article

Unimolecular Rate Constants versus Energy and Pressure as a Convolution of Unimolecular Lifetime and Collisional Deactivation Probabilities. Analyses of Intrinsic Non-RRKM Dynamics

Unimolecular Rate Constants versus Energy and Pressure as a Convolution of Unimolecular Lifetime and Collisional Deactivation Probabilities. Analyses of Intrinsic Non-RRKM Dynamics

by Malpathak, Shreyas, Hase, William L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.03.2019)

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Journal Article

Addressing an instability in unrestricted density functional theory direct dynamics simulations

Addressing an instability in unrestricted density functional theory direct dynamics simulations

by Malpathak, Shreyas, Ma, Xinyou, Hase, William L.
Published in Journal of computational chemistry (30.03.2019)

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Journal Article

Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner Dynamics

Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner Dynamics

by Malpathak, Shreyas, Ananth, Nandini
Published in arXiv.org (12.06.2024)

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Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics

Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics

by Malpathak, Shreyas, Ananth, Nandini
Published in arXiv.org (12.06.2024)

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A Linearized Semiclassical dynamics study of the multi-quantum vibrational relaxation of NO scattering from a Au(111) Surface

A Linearized Semiclassical dynamics study of the multi-quantum vibrational relaxation of NO scattering from a Au(111) Surface

by Malpathak, Shreyas, Ananth, Nandini
Published in arXiv.org (30.10.2023)

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Paper Journal Article

Non-Linear Correlation Functions and Zero-Point Energy Flow in Mixed Quantum-Classical Semiclassical Dynamics

Non-Linear Correlation Functions and Zero-Point Energy Flow in Mixed Quantum-Classical Semiclassical Dynamics

by Malpathak, Shreyas, Ananth, Nandini
Published in arXiv.org (04.11.2022)

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A Semiclassical Framework for Mixed Quantum Classical Dynamics

A Semiclassical Framework for Mixed Quantum Classical Dynamics

by Malpathak, Shreyas, Church, Matthew S, Ananth, Nandini
Published in arXiv.org (21.07.2022)

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