Meenu Upadhyay

activity

20202026

most citedTomography of Feshbach Resonance States

40 citations · 70 across the 17 of their papers we have counts for

collaborators

19 papers

physics.chem-ph2026

Observing Phase Space Evolution During Unimolecular Decay

Abhirami Vijayakumar, Raidel Martin Barrios, Meenu Upadhyay +4

Direct time-resolved observation of large amplitude dynamics during ground state statistical unimolecular decay remains an experimental challenge. Here, an experimental Time-Resolv…

physics.chem-ph2026

Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H $_{2}^{+}$ /HD $^{+}$ Complexes

Meenu Upadhyay, Baruch Margulis, Octavio Roncero +3

Penning ionization allows {\it in situ} generation of ionic complexes to launch vibrational relaxation and dissociation dynamics for rare gas--H $_{2}^{+}$ /HD $^{+}$ complexes. The ensuing…

physics.chem-ph2025

Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous Environments

Cangtao Yin, Meenu Upadhyay, Markus Meuwly

The dynamics and spectroscopy of the small (H $_{2}$ COO) and large (CH $_{3}$ CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW)…

physics.chem-ph2025

Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations

JingChun Wang, Meenu Upadhyay, Eric D. Boittier +7

Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy…

physics.chem-ph2025

End-to-End Photodissociation Dynamics of Energized H $_{2}$ COO

Cangtao Yin, Silvan Käser, Meenu Upadhyay +1

The end-to-end dynamics of the smallest energized Criegee intermediate, H $_{2}$ COO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hyd…

physics.chem-ph2025

High-Energy Reaction Dynamics of O $_{3}$

JingChun Wang, Juan Carlos San Vicente Veliz, Meenu Upadhyay +1

The high-temperature atom exchange and dissociation reaction dynamics of the O( $^{3}$ P) + O $_{2} (^{3} Σ_{g}^{-})$ system are investigated based on a new reproducing kernel-based representa…

physics.chem-ph2025

Reaction Dynamics of the H + HeH $^{+}$ $\to$ He + H $_{2}^{+}$ System

Meenu Upadhyay, Silvan Käser, Jayakrushna Sahoo +2

The reaction dynamics for the H + HeH $^{+}$ $\to$ He + H $_{2}^{+}$ reaction in its electronic ground state is investigated using two different representations of the potential en…

physics.chem-ph2024★ 5 cited

Feshbach Resonances in Cold Collisions: Benchmarking State of the Art ab initio Potential Energy Surfaces

Karl P. Horn, Meenu Upadhyay, Baruch Margulis +4

High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for t…

physics.chem-ph2024

CO $_{2}$ and NO $_{2}$ Formation on Amorphous Solid Water

Meenu Upadhyay, Markus Meuwly

The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitativ…

physics.chem-ph2024

OH-Formation Following Vibrationally Induced Reaction Dynamics of H $_{2}$ COO

Kaisheng Song, Meenu Upadhyay, Markus Meuwly

The reaction dynamics of H $_{2}$ COO to form linear HCOOH and dioxirane as first steps for OH-elimination is quantitatively investigated. Using a machine learned potential energy surf…

physics.chem-ph2023

Molecular Simulation for Atmospheric Reaction Exploration and Discovery: Non-Equilibrium Dynamics, Roaming and Glycolaldehyde Formation Following Photo-Induced Decomposition of syn-Acetaldehyde Oxide

Meenu Upadhyay, Kai Töpfer, Markus Meuwly

The decomposition and chemical dynamics for vibrationally excited syn-CH $_{3}$ CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a n…

physics.atom-ph2022★ 40 cited

Tomography of Feshbach Resonance States

Baruch Margulis, Karl P. Horn, Daniel M. Reich +8

Feshbach resonances are fundamental to interparticle interactions and become particularly important in cold collisions with atoms, ions, and molecules. Here we present the detectio…

physics.chem-ph2022★ 8 cited

Quantum and Quasi-classical Dynamics of the C( $^{3}$ P) + O $_{2}$ ( $^{3} Σ_{g}^{-}$ ) $\to$ CO( $^{1} Σ^{+}$ )+ O( $^{1}$ D) Reaction on Its Electronic Ground State

Sugata Goswami, Juan Carlos San Vicente Veliz, Meenu Upadhyay +2

The dynamics of the C( $^{3}$ P) + O $_{2}$ ( $^{3} Σ_{g}^{-}$ ) $\to$ CO( $^{1} Σ^{+}$ )+ O( $^{1}$ D) reaction on its electronic ground state is investigated by using time-dependent wa…

physics.chem-ph2022

Quantitative Molecular Simulations

K. Töpfer, M. Upadhyay, M. Meuwly

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realist…

physics.chem-ph2021

Energy Redistribution following CO $_{2}$ Formation on Cold Amorphous Solid Water

Meenu Upadhyay, Markus Meuwly

The formation of molecules in and on amorphous solid water (ASW) as it occurs in interstellar space releases appreciable amounts of energy that need to be dissipated to the environ…

physics.chem-ph2021

Thermal and Vibrationally Activated Decomposition of the syn-CH $_{3}$ CHOO Criegee Intermediate

Meenu Upadhyay, Markus Meuwly

The full reaction pathway between the syn-CH $_{3}$ CHOO Criegee Intermediate via vinyl hydroxyperoxide to OH+CH $_{2}$ COH is followed for vibrationally excited and thermally prepared rea…

physics.chem-ph2021

Genesis of Polyatomic Molecules in Dark Clouds: CO $_{2}$ Formation on Cold Amorphous Solid Water

Meenu Upadhyay, Marco Pezzella, Markus Meuwly

Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive m…

physics.chem-ph2021★ 2 cited

MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies

Silvan Käser, Eric Boittier, Meenu Upadhyay +1

The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is compu…

physics.chem-ph2020★ 15 cited

Thermal Activation of Methane by MgO $^{+}$ : Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling

Brendan C. Sweeny, Hanqing Pan, Asmaa Kassem +8

The kinetics of MgO $^{+}$ + CH $_{4}$ was studied experimentally using the variable ion source, temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300 $-$ 600 K a…

Observing Phase Space Evolution During Unimolecular Decay

Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H2+​/HD+ Complexes

Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous Environments

Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations

End-to-End Photodissociation Dynamics of Energized H2​COO

High-Energy Reaction Dynamics of O3​

Reaction Dynamics of the H + HeH+ → He + H2+​ System

Feshbach Resonances in Cold Collisions: Benchmarking State of the Art ab initio Potential Energy Surfaces

CO2​ and NO2​ Formation on Amorphous Solid Water

OH-Formation Following Vibrationally Induced Reaction Dynamics of H2​COO

Molecular Simulation for Atmospheric Reaction Exploration and Discovery: Non-Equilibrium Dynamics, Roaming and Glycolaldehyde Formation Following Photo-Induced Decomposition of syn-Acetaldehyde Oxide

Tomography of Feshbach Resonance States

Quantum and Quasi-classical Dynamics of the C(3P) + O2​(3Σg−​) → CO(1Σ+)+ O(1D) Reaction on Its Electronic Ground State

Quantitative Molecular Simulations

Energy Redistribution following CO2​ Formation on Cold Amorphous Solid Water

Thermal and Vibrationally Activated Decomposition of the syn-CH3​CHOO Criegee Intermediate

Genesis of Polyatomic Molecules in Dark Clouds: CO2​ Formation on Cold Amorphous Solid Water

MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies

Thermal Activation of Methane by MgO+: Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling

Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H $_{2}^{+}$ /HD $^{+}$ Complexes

End-to-End Photodissociation Dynamics of Energized H $_{2}$ COO

High-Energy Reaction Dynamics of O $_{3}$

Reaction Dynamics of the H + HeH $^{+}$ $\to$ He + H $_{2}^{+}$ System

CO $_{2}$ and NO $_{2}$ Formation on Amorphous Solid Water

OH-Formation Following Vibrationally Induced Reaction Dynamics of H $_{2}$ COO

Quantum and Quasi-classical Dynamics of the C( $^{3}$ P) + O $_{2}$ ( $^{3} Σ_{g}^{-}$ ) $\to$ CO( $^{1} Σ^{+}$ )+ O( $^{1}$ D) Reaction on Its Electronic Ground State

Energy Redistribution following CO $_{2}$ Formation on Cold Amorphous Solid Water

Thermal and Vibrationally Activated Decomposition of the syn-CH $_{3}$ CHOO Criegee Intermediate

Genesis of Polyatomic Molecules in Dark Clouds: CO $_{2}$ Formation on Cold Amorphous Solid Water

Thermal Activation of Methane by MgO $^{+}$ : Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling