Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction

Negligible photodesorption of methanol ice and active photon-induced desorption of its irradiation products

(2016) G. A. Cruz-Diaz et al.   ASTRONOMY & ASTROPHYSICS

Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications

(2016) Yury V. Suleimanov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mode-Specific SN2 Reaction Dynamics

(2016) Yan Wang et al.   Journal of Physical Chemistry Letters

Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature

(2016) Willem Siebrand et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum and quasi-classical calculations for the S+ + H2(v,j) → SH+(v′,j′) + H reactive collisions

(2016) Alexandre Zanchet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Negligible photodesorption of methanol ice and active photon-induced desorption of its irradiation products

(2016) G. A. Cruz-Diaz et al.   ASTRONOMY & ASTROPHYSICS

Non-adiabatic couplings and dynamics in proton transfer reactions of Hn+ systems: Application to H2+H2+→H+H3+ collisions

(2015) Cristina Sanz-Sanz et al.   JOURNAL OF CHEMICAL PHYSICS

A comparative study of the Au + H2, Au+ + H2, and Au− + H2 systems: Potential energy surfaces and dynamics of reactive collisions

(2015) Anaís Dorta-Urra et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water

(2015) Riccardo Conte et al.   Journal of Chemical Theory and Computation

Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH

(2015) Mohamad Akbar Ali et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Low Temperature Kinetics of the CH3OH + OH Reaction

(2014) J. C. Gómez Martín et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-lived complexes and chaos in ultracold molecular collisions

(2014) James F. E. Croft et al.   PHYSICAL REVIEW A

Full dimensional potential energy surface for the ground state of H4+ system based on triatomic-in-molecules formalism

(2013) Cristina Sanz-Sanz et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerated chemistry in the reaction between the hydroxyl radical and methanol at interstellar temperatures facilitated by tunnelling

(2013) Robin J. Shannon et al.   Nature Chemistry

Classical Reactive Molecular Dynamics Implementations: State of the Art

(2012) Karim Farah et al.   CHEMPHYSCHEM

Roaming Radicals

(2011) Joel M. Bowman et al.   Annual Review of Physical Chemistry

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3

(2011) Yury V. Suleimanov et al.   JOURNAL OF CHEMICAL PHYSICS

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytic functional form

(2010) A. Aguado et al.   JOURNAL OF CHEMICAL PHYSICS

Complex Organic Interstellar Molecules

(2009) Eric Herbst et al.   Annual Review of Astronomy and Astrophysics

Hydrogenation reactions in interstellar CO ice analogues

(2009) G. W. Fuchs et al.   ASTRONOMY & ASTROPHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Study of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction: fully global ab initio potential energy surfaces of the 12A″ and 14A″ excited states and non adiabatic couplings

(2009) Alexandre Zanchet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Classical trajectory simulations of post-transition state dynamics

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

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS