Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond

Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes

(2020) Weitang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Finite-Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors

(2020) Weitang Li et al.   Journal of Physical Chemistry Letters

Subspace Surface Hopping with Size-Independent Dynamics

(2019) Jing Qiu et al.   Journal of Physical Chemistry Letters

Surface hopping methods for nonadiabatic dynamics in extended systems

(2019) Linjun Wang et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Quantum localization and delocalization of charge carriers in organic semiconducting crystals

(2019) Samuele Giannini et al.   Nature Communications

An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping

(2018) Xin Bai et al.   JOURNAL OF CHEMICAL PHYSICS

Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation

(2018) Samuele Giannini et al.   Journal of Physical Chemistry Letters

Crossing Classified and Corrected Fewest Switches Surface Hopping

(2018) Jing Qiu et al.   Journal of Physical Chemistry Letters

MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

(2018) Yingli Niu et al.   MOLECULAR PHYSICS

On regularizing the ML-MCTDH equations of motion

(2018) Haobin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature

(2018) Jiajun Ren et al.   Journal of Chemical Theory and Computation

A map of high-mobility molecular semiconductors

(2017) S. Fratini et al.   NATURE MATERIALS

Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings

(2017) Yuma Nakamura et al.   Advanced Electronic Materials

Negative Isotope Effect on Field-Effect Hole Transport in Fully Substituted 13 C-Rubrene

(2017) Xinglong Ren et al.   Advanced Electronic Materials

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

(2016) Davood Taherinia et al.   ACS Nano

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

(2016) Simone Fratini et al.   ADVANCED FUNCTIONAL MATERIALS

On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems

(2016) Hsing-Ta Chen et al.   JOURNAL OF CHEMICAL PHYSICS

FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials

(2016) J. Spencer et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors

(2016) Yuqian Jiang et al.   Nanoscale Horizons

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

(2015) Linze Song et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors

(2015) Alexander Heck et al.   Journal of Chemical Theory and Computation

Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene–Fullerene Heterojunctions

(2015) Miquel Huix-Rotllant et al.   Journal of Physical Chemistry Letters

From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

(2014) Zhigang Shuai et al.   CHEMICAL SOCIETY REVIEWS

Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport Simulations

(2014) Pascal Kordt et al.   Journal of Chemical Theory and Computation

Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors

(2014) Yuqian Jiang et al.   Journal of Physical Chemistry Letters

A Simple Solution to the Trivial Crossing Problem in Surface Hopping

(2014) Linjun Wang et al.   Journal of Physical Chemistry Letters

Large-scale conductivity-tensor calculations for Hall effects in time-dependent wave-packet diffusion method

(2014) Hiroyuki Ishii et al.   PHYSICAL REVIEW B

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals

(2013) Linjun Wang et al.   Journal of Physical Chemistry Letters

Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation

(2013) Hiroyuki Tamura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Coherent quantum transport in disordered systems: I. The influence of dephasing on the transport properties and absorption spectra on one-dimensional systems

(2013) Jeremy M Moix et al.   NEW JOURNAL OF PHYSICS

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA

(2013) Tomáš Kubař et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polaron hopping mediated by nuclear tunnelling in semiconducting polymers at high carrier density

(2013) Kamal Asadi et al.   Nature Communications

Toward Quantitative Prediction of Charge Mobility in Organic Semiconductors: Tunneling Enabled Hopping Model

(2012) Hua Geng et al.   ADVANCED MATERIALS

Electron Mobilities of n-Type Organic Semiconductors from Time-Dependent Wavepacket Diffusion Method: Pentacenequinone Derivatives

(2012) WeiWei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

(2011) Mengqiu Long et al.   ACS Nano

Charge carrier dynamics in phonon-induced fluctuation systems from time-dependent wavepacket diffusion approach

(2011) Xinxin Zhong et al.   JOURNAL OF CHEMICAL PHYSICS

Inkjet printing of single-crystal films

(2011) Hiromi Minemawari et al.   NATURE

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

Band-like temperature dependence of mobility in a solution-processed organic semiconductor

(2010) Tomo Sakanoue et al.   NATURE MATERIALS

Multiscale study of charge mobility of organic semiconductor with dynamic disorders

(2010) Linjun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Apparent Power-Law Behavior of Conductance in Disordered Quasi-One-Dimensional Systems

(2010) A. S. Rodin et al.   PHYSICAL REVIEW LETTERS

Universal Scaling in Highly Doped Conducting Polymer Films

(2010) A. J. Kronemeijer et al.   PHYSICAL REVIEW LETTERS

Computational methods for design of organic materials with high charge mobility

(2009) Linjun Wang et al.   CHEMICAL SOCIETY REVIEWS

Theoretical Predictions of Size-Dependent Carrier Mobility and Polarity in Graphene

(2009) Meng-Qiu Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonlinear transport in semiconducting polymers at high carrier densities

(2009) Jonathan D. Yuen et al.   NATURE MATERIALS

Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene

(2009) Guangjun Nan et al.   PHYSICAL REVIEW B

The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study

(2009) Ling Tang et al.   Science in China. Series B, Chemistry

A Densely and Uniformly Packed Organic Semiconductor Based on Annelatedβ-Trithiophenes for High-Performance Thin Film Transistors

(2008) Lin Tan et al.   ADVANCED FUNCTIONAL MATERIALS