Gas-phase reactivity of [Ca(formamide)]2+complex: an example of different dynamical behaviours

Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales

(2016) Riccardo Spezia et al.   FARADAY DISCUSSIONS

Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation

(2016) Ana Martín-Sómer et al.   Journal of Chemical Theory and Computation

Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales

(2016) Riccardo Spezia et al.   FARADAY DISCUSSIONS

Collision-induced dissociation pathways of protonated Gly 2 NH 2 and Gly 3 NH 2 in the short time-scale limit by chemical dynamics and ion spectroscopy

(2015) Riccardo Spezia et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Collision-induced dissociation mechanisms of protonated penta- and octa-glycine as revealed by chemical dynamics simulations

(2015) Riccardo Spezia et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments

(2015) Estefanía Rossich Molina et al.   JOURNAL OF MASS SPECTROMETRY

Unimolecular Fragmentation Induced By Low-Energy Collision: Statistically or Dynamically Driven?

(2014) Ana Martín-Sómer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Biosynthetic consequences of multiple sequential post-transition-state bifurcations

(2014) Young Joo Hong et al.   Nature Chemistry

A RRKM study and a DFT assessment on gas-phase fragmentation of formamide–M2+ (M = Ca, Sr)

(2014) Ana Martín-Sómer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Galactose-6-Sulfate collision induced dissociation using QM+MM chemical dynamics simulations and ESI-MS/MS experiments

(2013) Daniel Ortiz et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Unimolecular Reactivity of the [Urea-Sr]2+ Complex, a Metastable Dication in the Gas Phase: An Experimental and Theoretical Perspective

(2013) Ane Eizaguirre et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Collision-induced dissociation mechanisms of [Li(uracil)]+

(2013) Roberto Rodríguez-Fernández et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gas-phase collision induced dissociation mechanisms of peptides: Theoretical and experimental study of N-formylalanylamide fragmentation

(2012) Daniel Ortiz et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Electrostatically Guided Dynamics—The Root of Fidelity in a Promiscuous Terpene Synthase?

(2012) Dan Thomas Major et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modelling peptide–metal dication interactions: formamide–Ca2+ reactions in the gas phase

(2012) Ane Eizaguirre et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Collision induced dissociation of doubly-charged ions: Coulomb explosion vs. neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations

(2012) Riccardo Spezia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

(2012) K. Black et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN

(2012) Benjamin Schmidt et al.   THEORETICAL CHEMISTRY ACCOUNTS

Collision induced dissociation of protonated urea with N2: Effects of rotational energy on reactivity and energy transfer via chemical dynamics simulations

(2011) Yannick Jeanvoine et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

(2011) Matthew R. Siebert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling the interactions between peptide functions and Sr2+: formamide–Sr2+ reactions in the gas phase

(2011) Ane Eizaguirre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Do we fully understand what controls chemical selectivity?

(2011) Julia Rehbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An empirical, variational method of approach to unsymmetric valley-ridge inflection points

(2010) Wolfgang Quapp et al.   THEORETICAL CHEMISTRY ACCOUNTS

Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations

(2009) Riccardo Spezia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bifurcations on Potential Energy Surfaces of Organic Reactions

(2008) Daniel H. Ess et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational study on the kinetics of the reaction between Ca2+ and urea

(2008) Alvaro Cimas et al.   CHEMICAL PHYSICS LETTERS

Classical trajectory simulations of post-transition state dynamics

(2008) Upakarasamy Lourderaj et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Statistical Rate Theory and Kinetic Energy-Resolved Ion Chemistry: Theory and Applications†

(2008) P. B. Armentrout et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Selenourea−Ca2+Reactions in Gas Phase. Similarities and Dissimilarities with Urea and Thiourea

(2008) Cristina Trujillo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Control Elements in Dynamically Determined Selectivity on a Bifurcating Surface

(2008) Jacqueline B. Thomas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interaction of Ca2+ with uracil and its thio derivatives in the gas phase

(2008) Cristina Trujillo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY