Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

A velocity-map imaging study of methyl non-resonant multiphoton ionization from the photodissociation of CH3I in the A-band

(2017) Sonia Marggi Poullain et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Phase-space methods for the spin dynamics in condensed matter systems

(2017) Jérôme Hurst et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

(2017) Ana Martin-Somer et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching

(2017) David R. Glowacki et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A global optimization perspective on molecular clusters

(2017) J. M. C. Marques et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Insights into the deactivation of 5-bromouracil after ultraviolet excitation

(2017) Francesca Peccati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming

(2017) Xiaohong Wang et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Perspective: chemical dynamics simulations of non-statistical reaction dynamics

(2017) Xinyou Ma et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions

(2017) Vincenzo Aquilanti et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies

(2017) A. Simon et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

A general method to describe intersystem crossing dynamics in trajectory surface hopping

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model

(2015) David R. Glowacki et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path

(2015) Barry K. Carpenter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational relaxation and microsolvation of DF after F-atom reactions in polar solvents

(2015) G. T. Dunning et al.   SCIENCE

A Short Account of RRKM Theory of Unimolecular Reactions and of Marcus Theory of Electron Transfer in a Historical Perspective

(2014) Francesco Di Giacomo   JOURNAL OF CHEMICAL EDUCATION

Absolute fragmentation cross sections in atom-molecule collisions: Scaling laws for non-statistical fragmentation of polycyclic aromatic hydrocarbon molecules

(2014) T. Chen et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Roaming

(2014) Joel M. Bowman   MOLECULAR PHYSICS

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

Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution

(2013) Valter H.C. Silva et al.   CHEMICAL PHYSICS LETTERS

Non-statistical fragmentation of PAHs and fullerenes in collisions with atoms

(2013) M. Gatchell et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Conical intersection structure and dynamics for a model protonated schiff base photoisomerization in solution

(2012) João Pedro Malhado et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Entropic Intermediates and Hidden Rate-Limiting Steps in Seemingly Concerted Cycloadditions. Observation, Prediction, and Origin of an Isotope Effect on Recrossing

(2012) Ollie M. Gonzalez-James et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic Origin of the Stereoselectivity of a Nucleophilic Substitution Reaction

(2012) Xavier S. Bogle et al.   ORGANIC LETTERS

Heat conduction in chain polymer liquids: Molecular dynamics study on the contributions of inter- and intramolecular energy transfer

(2011) Taku Ohara et al.   JOURNAL OF CHEMICAL PHYSICS

Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules

(2011) Li Yang et al.   Journal of Chemical Theory and Computation

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

An Evolutionary Algorithm for the Global Optimization of Molecular Clusters: Application to Water, Benzene, and Benzene Cation

(2011) J. L. Llanio-Trujillo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Carbon Chain Length on the Dynamics of Heat Transfer at a Gold/Hydrocarbon Interface: Comparison of Simulation with Experiment

(2011) Paranjothy Manikandan et al.   Journal of Physical Chemistry C

Competition between Reaction and Intramolecular Energy Redistribution in Solution: Observation and Nature of Nonstatistical Dynamics in the Ozonolysis of Vinyl Ethers

(2011) Larisa Mae M. Quijano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dissociative photoionization mechanism of methanol isotopologues (CH3OH, CD3OH, CH3OD and CD3OD) by iPEPICO: energetics, statistical and non-statistical kinetics and isotope effects

(2011) Sampada Borkar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Do we fully understand what controls chemical selectivity?

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

Excited-state dynamics

(2011) Benjamin Lasorne et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

(2010) Vincenzo Aquilanti et al.   CHEMICAL PHYSICS LETTERS

Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution

(2010) João Pedro Malhado et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mode selective chemistry at surfaces

(2009) Arthur L. Utz   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Phase Space Theory of Evaporation in Neon Clusters: The Role of Quantum Effects†

(2009) F. Calvo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

(2009) Hongli Tao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics and the Failure of Transition State Theory in Alkene Hydroboration

(2009) Yatsandra Oyola et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bifurcations on Potential Energy Surfaces of Organic Reactions

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

Classical trajectory simulations of post-transition state dynamics

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

Control Elements in Dynamically Determined Selectivity on a Bifurcating Surface

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

Statistical versus non-statistical photo-fragmentation of protonated GWG tri-peptide induced by UV excitation

(2007) B. Lucas et al.   CHEMICAL PHYSICS

Atmospheric photochemical loss of H and H2from formaldehyde: the relevance of ultrafast processes

(2007) Jens B. Simonsen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS