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Theoretical and Computational Chemistry

Working Paper

ChemVox: Voice-Controlled Quantum Chemistry

Umberto Raucci, alessio Valentini, Elisa Pieri, Hayley Weir, Stefan Seritan, Todd J. Martínez

Version 1 posted 06 October 2020

764

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1

Citations

Catalysis

Working Paper

Correlating Enzymatic Reactivity for Different Substrates using Transferable Data-Driven Collective Variables

Sudip Das, Umberto Raucci, Rui P.P. Neves, Maria J. Ramos, Michele Parrinello

Version 1 posted 03 June 2024

350

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1

Citations

Catalysis

Working Paper

A Bulk Phase Transformation Drives Ammonia Synthesis on Barium Hydride

Axel Tosello Gardini, Umberto Raucci, Michele Parrinello

Version 1 posted 28 June 2024

402

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Catalysis

Working Paper

Reactant-Induced Dynamics of Lithium Imide Surfaces during the Ammonia Decomposition Process

Manyi Yang, Umberto Raucci, Michele Parrinello

Version 2 posted 02 August 2023

1,576

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Earth, Space, and Environmental Chemistry

Working Paper

Unveiling an Unexpected Branching Point in α-pinene Ozonolysis via Molecular Dynamics Guided Reaction Discovery

Huan Yang, Umberto Raucci, Siddharth Iyer, Galib Hasan, Thomas Golin Almeida, Shawon Barua, Anni Savolainen, Juha Kangasluoma, Matti Rissanen, Hanna Vehkamaki, Theo Kurten

Version 2 posted 05 July 2024

324

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Catalysis

Working Paper

How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-Stoichiometric Lithium Imide

Francesco Mambretti, Umberto Raucci, Manyi Yang, Michele Parrinello

Version 1 posted 09 November 2023

328

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Physical Chemistry

Working Paper

Enhanced Sampling Aided Design of Molecular Photoswitches

Umberto Raucci, David M. Sanchez, Todd J. Martinez, Michele Parrinello

Version 2 posted 12 October 2022

711

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Theoretical and Computational Chemistry

Working Paper

How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques

Sudip Das, Umberto Raucci, Rui Neves, Maria Ramos, Michele Parrinello

Version 1 posted 03 April 2023

662

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Theoretical and Computational Chemistry

Working Paper

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

David M. Sanchez, Umberto Raucci, Todd J. Martínez

Version 1 posted 19 August 2021

419

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Chemical Education

Working Paper

MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning

Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, Todd J. Martínez

Version 1 posted 06 September 2021

880

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Refine Search

12 results in Umberto Raucci in Authors: Umberto Raucci

ChemVox: Voice-Controlled Quantum Chemistry

Correlating Enzymatic Reactivity for Different Substrates using Transferable Data-Driven Collective Variables

A Bulk Phase Transformation Drives Ammonia Synthesis on Barium Hydride

Reactant-Induced Dynamics of Lithium Imide Surfaces during the Ammonia Decomposition Process

Unveiling an Unexpected Branching Point in α-pinene Ozonolysis via Molecular Dynamics Guided Reaction Discovery

How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-Stoichiometric Lithium Imide

Enhanced Sampling Aided Design of Molecular Photoswitches

How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning

12 results in Authors: Umberto Raucci