How Good Is the Vibronic Hamiltonian Repetition Approach for Long-Time Nonadiabatic Molecular Dynamics?

All-Atom Nonadiabatic Dynamics Simulation of Hybrid Graphene Nanoribbons Based on Wannier Analysis and Machine Learning

(2022) Zedong Wang et al.   ACS Applied Materials & Interfaces

Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Inverse Fast Fourier Transform

(2022) Bipeng Wang et al.   Journal of Physical Chemistry Letters

Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

(2021) Hiroki Uratani et al.   Journal of Chemical Theory and Computation

Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights

(2021) Braden M. Weight et al.   Journal of Physical Chemistry Letters

Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks

(2021) Bipeng Wang et al.   Journal of Physical Chemistry Letters

Atomistic origin of lattice softness and its impact on structural and carrier dynamics in three dimensional perovskites

(2021) Zhendong Guo et al.   Energy & Environmental Science

Defect Tolerance Mechanism Revealed! Influence of Polaron Occupied Surface Trap States on CsPbBr3 Nanocrystal Photoluminescence: Ab Initio Excited-State Dynamics

(2021) Aaron Forde et al.   Journal of Chemical Theory and Computation

Extending the Time Scales of Nonadiabatic Molecular Dynamics via Machine Learning in the Time Domain

(2021) Alexey V. Akimov   Journal of Physical Chemistry Letters

Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

(2020) Weibin Chu et al.   Science Advances

Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics

(2020) Julia Westermayr et al.   Journal of Physical Chemistry Letters

Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

(2020) Hiroki Uratani et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire-N2 Systems

(2020) Olivia Hull et al.   Journal of Physical Chemistry C

Electron–Phonon Scattering Is Much Weaker in Carbon Nanotubes than in Graphene Nanoribbons

(2019) Guoqing Zhou et al.   Journal of Physical Chemistry Letters

Integrating Machine Learning with the Multilayer Energy-Based Fragment Method for Excited States of Large Systems

(2019) Wen-Kai Chen et al.   Journal of Physical Chemistry Letters

Halide Composition Controls Electron–Hole Recombination in Cesium–Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study

(2018) Jinlu He et al.   Journal of Physical Chemistry Letters

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron–Hole Recombination: Time-Domain Ab Initio Analysis

(2018) Lihong Liu et al.   Journal of Physical Chemistry Letters

Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation

(2018) Deping Hu et al.   Journal of Physical Chemistry Letters

Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis

(2018) Wei Li et al.   Journal of Physical Chemistry Letters

Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis

(2018) Linqiu Li et al.   NANO LETTERS

Nonadiabatic Excited-State Dynamics with Machine Learning

(2018) Pavlo O. Dral et al.   Journal of Physical Chemistry Letters

Deep Learning for Nonadiabatic Excited-State Dynamics

(2018) Wen-Kai Chen et al.   Journal of Physical Chemistry Letters

Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping

(2017) Antoine Carof et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping

(2017) Xusong Li et al.   Journal of Chemical Theory and Computation

Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics

(2017) Alexey V. Akimov   Journal of Physical Chemistry Letters

Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis

(2017) Linqiu Li et al.   NANO LETTERS

Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals

(2016) Alexey V. Akimov   Journal of Chemical Theory and Computation

Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID

(2016) Sougata Pal et al.   Journal of Chemical Theory and Computation

Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations

(2016) Alexey V. Akimov   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems

(2016) Ben Nebgen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Moderate Humidity Delays Electron–Hole Recombination in Hybrid Organic–Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments

(2016) Run Long et al.   Journal of Physical Chemistry Letters

Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study

(2016) Run Long et al.   Journal of Physical Chemistry Letters

Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics

(2015) Robson da Silva et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Auger-Mediated Electron Relaxation Is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots

(2015) Dhara J. Trivedi et al.   NANO LETTERS

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

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

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

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

Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study

(2013) Tammie R. Nelson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer

(2013) Junfeng Ren et al.   PHYSICAL REVIEW B

Large nonadiabatic quantum molecular dynamics simulations on parallel computers

(2012) Fuyuki Shimojo et al.   COMPUTER PHYSICS COMMUNICATIONS

Coupled Electron–Hole Quantum Dynamics on D−π–A Dye-Sensitized TiO2 Semiconductors

(2012) Diego A. Hoff et al.   Journal of Physical Chemistry C