MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

A new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation with a general potential energy surface

(2018) Robert Wodraszka et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces

(2017) Gareth W. Richings et al.   Journal of Chemical Theory and Computation

Gas-Phase Femtosecond Particle Spectroscopy: A Bottom-Up Approach to Nucleotide Dynamics

(2016) Vasilios G. Stavros et al.   Annual Review of Physical Chemistry

Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

(2016) Ekadashi Pradhan et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression

(2016) Jonathan P. Alborzpour et al.   JOURNAL OF CHEMICAL PHYSICS

Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression

(2016) Letif Mones et al.   Journal of Chemical Theory and Computation

A Perspective on the Ultrafast Photochemistry of Solution-Phase Sunscreen Molecules

(2016) Lewis A. Baker et al.   Journal of Physical Chemistry Letters

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives

(2016) Morgane Vacher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

(2015) G.W. Richings et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer

(2015) Iakov Polyak et al.   JOURNAL OF CHEMICAL PHYSICS

A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method

(2015) Gareth W. Richings et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multilayer Multiconfiguration Time-Dependent Hartree Theory

(2015) Haobin Wang   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast Photoprotecting Sunscreens in Natural Plants

(2015) Lewis A. Baker et al.   Journal of Physical Chemistry Letters

Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

(2014) Markus Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

A reinterpretation of the electronic spectrum of pyrrole: A quantum dynamics study

(2014) S. P. Neville et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach

(2014) Keyvan Sadri et al.   JOURNAL OF CHEMICAL PHYSICS

An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces

(2014) Maurizio Persico et al.   THEORETICAL CHEMISTRY ACCOUNTS

An adaptive potential energy surface generation method using curvilinear valence coordinates

(2012) F. Richter et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

(2012) Martin Richter et al.   Journal of Physical Chemistry Letters

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach

(2011) Markus Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

A full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method

(2011) Kousik Giri et al.   JOURNAL OF CHEMICAL PHYSICS

Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations

(2011) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

(2011) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

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

Role of Rydberg States in the Photochemical Dynamics of Ethylene

(2011) Toshifumi Mori et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems

(2011) Polina G. Lisinetskaya et al.   PHYSICAL REVIEW A

Dynamics and dissipation in enzyme catalysis

(2011) N. Boekelheide et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Multimode vibronic coupling effects in molecules

(2010) L. S. Cederbaum et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Controlling Product Selection in the Photodissociation of Formaldehyde: Direct Quantum Dynamics from the S1Barrier

(2010) Marta Araújo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Straightforward Method of Analysis for Direct Quantum Dynamics: Application to the Photochemistry of a Model Cyanine†

(2010) Charlotte S. M. Allan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations

(2010) David Asturiol et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer

(2010) David Mendive-Tapia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A model Hamiltonian to simulate the complex photochemistry of benzene II

(2009) Thomas J. Penfold et al.   JOURNAL OF CHEMICAL PHYSICS

DNA Excited-State Dynamics: From Single Bases to the Double Helix

(2008) Chris T. Middleton et al.   Annual Review of Physical Chemistry

Controlling S1/S0Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study†

(2008) Benjamin Lasorne et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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