On the gas phase fragmentation of protonated uracil: a statistical perspective

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

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

HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen–deuterium exchange reactions and a new pathway

(2015) Saulo A. Vázquez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An automated transition state search using classical trajectories initialized at multiple minima

(2015) Emilio Martínez-Núñez   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical and experimental study of the fragmentation of protonated uracil

(2014) Leila Sadr-Arani et al.   CHEMICAL PHYSICS LETTERS

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Understanding Energy Transfer in Gas–Surface Collisions from Gas-Phase Models

(2014) Juan J. Nogueira et al.   Journal of Physical Chemistry C

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

Algorithms for computer detection of symmetry elements in molecular systems

(2013) Otávio Beruski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Energy Transfer and Thermal Accommodation in Ozone Scattering from a Perfluorinated Self-Assembled Monolayer

(2012) Manuel Monge-Palacios et al.   Journal of Physical Chemistry C

Revisiting the Reactivity of Uracil During Collision Induced Dissociation: Tautomerism and Charge-Directed Processes

(2012) Daniel G. Beach et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

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

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

Ab Initio and RRKM Study of the HCN/HNC Elimination Channels from Vinyl Cyanide

(2011) Zahra Homayoon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

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

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