Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

A multi-sheeted three-dimensional potential-energy surface for the H-atom photodissociation of phenol

(2013) Sai G. Ramesh et al.   FARADAY DISCUSSIONS

Perturbative wave-packet spawning procedure for non-adiabatic dynamics in diabatic representation

(2013) Artur F. Izmaylov   JOURNAL OF CHEMICAL PHYSICS

Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure

(2013) Daniel Opalka et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond evolution of the pyrrole molecule excited in the near part of its UV spectrum

(2012) Raúl Montero et al.   JOURNAL OF CHEMICAL PHYSICS

A generalised 17-state vibronic-coupling Hamiltonian model for ethylene

(2012) Joaquim Jornet-Somoza et al.   JOURNAL OF CHEMICAL PHYSICS

Computational determination of the à state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X̃ and à states and full six-dimensional quantum dynamics

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

First principles determination of the NH2/ND2(Ã,X̃) branching ratios for photodissociation of NH3/ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

(2012) Jianyi Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions

(2012) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

(2012) Mario Barbatti et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast Evolution of Imidazole after Electronic Excitation

(2012) Raúl Montero et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of multiple electronic excited state relaxation pathways following 200 nm photolysis of gas-phase imidazole

(2012) Hui Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast Dynamics of UV-Excited Imidazole

(2011) Rachel Crespo-Otero et al.   CHEMPHYSCHEM

A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization

(2011) Christian Evenhuis et al.   JOURNAL OF CHEMICAL PHYSICS

An ab initio quasi-diabatic potential energy matrix for OH(2Σ) + H2

(2011) Michael A. Collins et al.   JOURNAL OF CHEMICAL PHYSICS

Tunnelling under a conical intersection: Application to the product vibrational state distributions in the UV photodissociation of phenols

(2011) Richard N. Dixon et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

(2011) Dana Nachtigallová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Wave Packet Propagation Study of the Photochemistry of Phenol: Isotope Effects (Ph-OD) and the Direct Excitation to the1πσ* State

(2011) Heesun An et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

(2011) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Time-Dependent Picture of the Ultrafast Deactivation of keto-Cytosine Including Three-State Conical Intersections

(2010) Jesús González-Vázquez et al.   CHEMPHYSCHEM

Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings

(2010) Oded Godsi et al.   JOURNAL OF CHEMICAL PHYSICS

Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ∗-πσ∗ energy gap propensity and ortho-substitution effect

(2010) G. A. Pino et al.   JOURNAL OF CHEMICAL PHYSICS

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Permutationally invariant potential energy surfaces in high dimensionality

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

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

(2009) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

High Resolution Photofragment Translational Spectroscopy Studies of the Ultraviolet Photolysis of Phenol-d5

(2009) Graeme A. King et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the Time-Scales of H-Atom Detachment from Photoexcited Phenol-h6and Phenol-d5: Statistical vs Nonstatistical Decay

(2009) Azhar Iqbal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State†

(2009) Jaroslaw J. Szymczak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

πσ* excited states in molecular photochemistry

(2009) Michael N. R. Ashfold et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Observation of geometric phase effect induced photodissociation dynamics in phenol

(2008) M.G.D. Nix et al.   CHEMICAL PHYSICS LETTERS

Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways

(2008) Hanneli R. Hudock et al.   CHEMPHYSCHEM

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Three-state conical intersections in cytosine and pyrimidinone bases

(2008) Kurt A. Kistler et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio characterization of the conical intersections involved in the photochemistry of phenol

(2008) Olivier P. J. Vieuxmaire et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

(2008) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics at conical intersections: The influence of O–H stretching vibrations on the photodissociation of phenol

(2008) Michael L. Hause et al.   JOURNAL OF CHEMICAL PHYSICS

On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections

(2008) Joshua D. Coe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Near-Ultraviolet Photodissociation of Thiophenol†

(2008) Adam L. Devine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

HN2(2A‘) Electronic Manifold. II.AbInitioBased Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

(2008) Vinícius C. Mota et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

(2008) Mario Barbatti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

(2008) G.A. Worth et al.   MOLECULAR PHYSICS

Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance

(2008) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Near-UV photolysis of substituted phenols : Part II. 4-, 3- and 2-methylphenol

(2008) Graeme A. King et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS