Ehrenfest and classical path dynamics with decoherence and detailed balance

Real-Time Atomistic Dynamics of Energy Flow in an STM Setup: Revealing the Mechanism of Current-Induced Molecular Emission

(2018) Joanna Jankowska et al.   Journal of Physical Chemistry Letters

An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations

(2016) Amber Jain et al.   Journal of Chemical Theory and Computation

Recent Progress in Surface Hopping: 2011–2015

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

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

Chlorine Doping Reduces Electron–Hole Recombination in Lead Iodide Perovskites: Time-Domain Ab Initio Analysis

(2015) Jin Liu et al.   Journal of Physical Chemistry Letters

Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol–Amine Complex in Solution

(2015) Puja Goyal et al.   Journal of Physical Chemistry Letters

Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics

(2014) Alexey V. Akimov 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

Minimizing Electron–Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis

(2014) Run Long et al.   Journal of Physical Chemistry Letters

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

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

(2013) Alexey V. Akimov et al.   CHEMICAL REVIEWS

Optimization of exciton currents in photosynthetic systems

(2013) Chengbo Guan et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Auger-Assisted Electron Transfer from Photoexcited Semiconductor Quantum Dots

(2013) Haiming Zhu et al.   NANO LETTERS

Juxtaposing density matrix and classical path-based wave packet dynamics

(2012) Mortaza Aghtar et al.   JOURNAL OF CHEMICAL PHYSICS

Decoherence-induced surface hopping

(2012) Heather M. Jaeger et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet Exciton Fission-Sensitized Infrared Quantum Dot Solar Cells

(2012) Bruno Ehrler et al.   NANO LETTERS

Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study

(2012) Xing Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

Excited-State Intermolecular Proton Transfer of Lumazine

(2010) I. Presiado et al.   Journal of Physical Chemistry C

Isotope Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution

(2010) Anirban Hazra et al.   Journal of Physical Chemistry Letters

Exciton Fission and Charge Generation via Triplet Excitons in Pentacene/C60Bilayers

(2010) Akshay Rao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping

(2009) Neil Shenvi et al.   JOURNAL OF CHEMICAL PHYSICS

Study of the Mechanism of the N−CO Photodissociation inN,N-Dimethylformamide by Direct Trajectory Surface Hopping Simulations†

(2009) Mirjana Eckert-Maksić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ultrafast singlet and triplet dynamics in microcrystalline pentacene films

(2009) Henning Marciniak et al.   PHYSICAL REVIEW B

Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics

(2008) Shu Chun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595

(2008) Lars V. Schäfer et al.   PLoS Computational Biology