Search

Theoretical and Computational Chemistry

Working Paper

Gas-phase reactivity of protonated oxazolone: chemical dynamics simulations and graph theory-based analysis reveal the importance of ion-molecule complexes

Ariel Francis Perez Mellor, Thomas Bürgi, Riccardo Spezia

Version 1 posted 28 October 2024

94

Downloads

Theoretical and Computational Chemistry

Working Paper

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Riccardo Spezia, Hichem Dammak

Version 2 posted 04 September 2019

781

Downloads

Physical Chemistry

Working Paper

Infra-Red Assisted Synthesis of Prebiotic Glycine

Debora Scuderi, Ariel F. Perez-Mellor, Joël Lemaire, Suvasthika Indrajith, Jean-Xavier Bardaud, Antonio Largo, Yannick Jeanvoine, Riccardo Spezia

Version 1 posted 15 November 2019

356

Downloads

Organic Chemistry

Working Paper

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataigner, Jean-Philip Piquemal

Version 1 posted 10 March 2020

578

Downloads

Physical Chemistry

Working Paper

Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

Yanghune Ha, Riccardo Spezia, Kihyung Song

Version 2 posted 13 August 2020

613

Downloads

Theoretical and Computational Chemistry

Working Paper

Collisional Dynamics Simulations Revealing Fragmentation Properties of Zn(II)-Bound Poly-Peptide

Abdul Malik, Laurence A. Angel, Riccardo Spezia, William L. Hase

Version 1 posted 04 May 2020

349

Downloads

Theoretical and Computational Chemistry

Working Paper

Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair

Federica Angiolari, Simon Huppert, Fabio Pietrucci, Riccardo Spezia

Version 2 posted 24 May 2023

792

Downloads

Analytical Chemistry

Working Paper

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Abdul Malik, Riccardo Spezia, William L. Hase

Version 3 posted 07 October 2020

796

Downloads

Theoretical and Computational Chemistry

Working Paper

Determination of Kinetic Properties in Unimolecular Dissociation of Complex Systems from Graph-Theory Based Analysis of an Ensemble of Reactive Trajectories.

Ariel F. Perez-Mellor, Riccardo Spezia

Version 2 posted 13 September 2021

420

Downloads

Theoretical and Computational Chemistry

Working Paper

Efficient and accurate description of Diels-Alder reactions using density functional theory

Daniele Loco, Isabelle Chataigner, Jean-Philip Piquemal, Riccardo Spezia

Version 1 posted 18 March 2022

955

Downloads

Refine Search

13 results in Riccardo Spezia in Authors: Riccardo Spezia

Gas-phase reactivity of protonated oxazolone: chemical dynamics simulations and graph theory-based analysis reveal the importance of ion-molecule complexes

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Infra-Red Assisted Synthesis of Prebiotic Glycine

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

Collisional Dynamics Simulations Revealing Fragmentation Properties of Zn(II)-Bound Poly-Peptide

Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Determination of Kinetic Properties in Unimolecular Dissociation of Complex Systems from Graph-Theory Based Analysis of an Ensemble of Reactive Trajectories.

Efficient and accurate description of Diels-Alder reactions using density functional theory

13 results in Authors: Riccardo Spezia