An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics

(2018) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry

(2017) Anupam Bera et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

(2017) Ljiljana Stojanović et al.   Journal of Chemical Theory and Computation

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

(2017) Basile F. E. Curchod et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer

(2017) Fulu Zheng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

(2017) Aaron Sisto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoinduced dynamics in cycloparaphenylenes: planarization, electron–phonon coupling, localization and intra-ring migration of the electronic excitation

(2017) N. Oldani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach

(2016) Dmitry V. Makhov et al.   FARADAY DISCUSSIONS

Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution

(2016) D. Ondarse-Alvarez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

(2016) Stefanie A. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

(2016) Sebastian Fernandez-Alberti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach

(2016) Dmitry V. Makhov et al.   FARADAY DISCUSSIONS

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

(2015) Sebastian Mai 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

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

(2015) Likai Du et al.   Journal of Chemical Theory and Computation

Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn–Teller Effect

(2015) Jing Huang et al.   Journal of Physical Chemistry C

Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives

(2015) Carlos E. Crespo-Hernández et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations

(2015) Johan F. Galindo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

(2015) Dmitry V. Makhov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study

(2015) William P. Bricker et al.   Scientific Reports

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

(2014) Tammie Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

(2014) Dmitry V. Makhov et al.   JOURNAL OF CHEMICAL PHYSICS

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

(2014) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Computational Study of Photoexcited Dynamics in Bichromophoric Cross-Shaped Oligofluorene

(2014) D. Ondarse-Alvarez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Self-Trapping of Excitons, Violation of Condon Approximation, and Efficient Fluorescence in Conjugated Cycloparaphenylenes

(2014) Lyudmyla Adamska et al.   NANO LETTERS

Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations

(2014) T. J. A. Wolf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules

(2013) Tammie Nelson et al.   CHEMICAL PHYSICS LETTERS

Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine

(2013) Sebastian Mai et al.   CHEMPHYSCHEM

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

(2013) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

(2013) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

(2012) Sebastian Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

(2012) Kenichiro Saita et al.   JOURNAL OF CHEMICAL PHYSICS

Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers

(2012) S. Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine

(2012) Tomáš Zelený et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

(2011) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets

(2010) Alexis L. Thompson et al.   CHEMICAL PHYSICS

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine

(2010) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment

(2010) Julio L. Palma et al.   Journal of Physical Chemistry C

Does Stacking Restrain the Photodynamics of Individual Nucleobases?

(2010) Dana Nachtigallová et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic dynamics by mean-field and surface-hopping approaches: energy conservation considerations

(2010) Steven L. Fiedler et al.   MOLECULAR PHYSICS

Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature

(2010) Elisabetta Collini et al.   NATURE

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

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

Molecular Understanding of Organic Solar Cells: The Challenges

(2009) Jean-Luc Brédas et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer†

(2009) Sebastian Fernandez-Alberti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics of Light Harvesting in Photosynthesis

(2008) Yuan-Chung Cheng et al.   Annual Review of Physical Chemistry

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