Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Experimental Identification of Ultrafast Reverse Hole Transfer at the Interface of the Photoexcited Methanol/Graphitic Carbon Nitride System

(2018) Zongwei Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Perspective: How to understand electronic friction

(2018) Wenjie Dou et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning Solvated Electrons by Polar–Nonpolar Oxide Heterostructure

(2018) Yanan Wang et al.   Journal of Physical Chemistry Letters

Superatom Molecular Orbital as an Interfacial Charge Separation State

(2018) Hongli Guo et al.   Journal of Physical Chemistry Letters

New class of lead free perovskite material for low-cost solar cell application

(2018) Rahul et al.   MATERIALS RESEARCH BULLETIN

Delocalized Impurity Phonon Induced Electron–Hole Recombination in Doped Semiconductors

(2018) Lili Zhang et al.   NANO LETTERS

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X

(2018) Kosuke Sato et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites

(2018) Wei Li et al.   ACS Energy Letters

Non-adiabatic molecular dynamics with ΔSCF excited states

(2018) Ekadashi Pradhan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Strong Interaction at the Perovskite/TiO2 Interface Facilitates Ultrafast Photoinduced Charge Separation: A Nonadiabatic Molecular Dynamics Study

(2017) Run Long et al.   Journal of Physical Chemistry C

Evidence for Electron–Hole Pair Excitation in the Associative Desorption of H2 and D2 from Au(111)

(2017) Quan Shuai et al.   Journal of Physical Chemistry Letters

Long-Lived Direct and Indirect Interlayer Excitons in van der Waals Heterostructures

(2017) Bastian Miller et al.   NANO LETTERS

Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

(2017) Qijing Zheng et al.   NANO LETTERS

Hot carrier cooling mechanisms in halide perovskites

(2017) Jianhui Fu et al.   Nature Communications

Nonadiabatic charge dynamics in novel solar cell materials

(2017) Run Long et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells

(2017) Jarvist Moore Frost et al.   ACS Energy Letters

Electronically non-adiabatic influences in surface chemistry and dynamics

(2016) Alec M. Wodtke   CHEMICAL SOCIETY REVIEWS

Charge Separation and Recombination in Two-Dimensional MoS2/WS2: Time-Domain ab Initio Modeling

(2016) Linqiu Li et al.   CHEMISTRY OF MATERIALS

Magnetism in molybdenum disulphide monolayer with sulfur substituted by 3d transition metals

(2016) Chuanyu Zhao et al.   JOURNAL OF APPLIED PHYSICS

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

(2016) Alexey V. Akimov   JOURNAL OF COMPUTATIONAL CHEMISTRY

Recent Progress in Surface Hopping: 2011–2015

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

Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface

(2016) Weibin Chu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A comprehensive review on ZnS: From synthesis to an approach on solar cell

(2016) Sarute Ummartyotin et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

(2016) Han Wang et al.   Nature Communications

Observation of Strong Interlayer Coupling in MoS2 /WS2 Heterostructures

(2015) Jing Zhang et al.   ADVANCED MATERIALS

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

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Subspace formulation of time-dependent density functional theory for large-scale calculations

(2015) Xu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications

(2015) Grigory Kolesov et al.   Journal of Chemical Theory and Computation

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

Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C–H Acidity Mechanism of Methoxy Photo-oxidation on Titania

(2015) Grigory Kolesov et al.   Journal of Physical Chemistry Letters

Charge Transfer Excitons at van der Waals Interfaces

(2015) Xiaoyang Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

(2015) Xavier Andrade et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast response of monolayer molybdenum disulfide photodetectors

(2015) Haining Wang et al.   Nature Communications

Molecular helices as electron acceptors in high-performance bulk heterojunction solar cells

(2015) Yu Zhong et al.   Nature Communications

Ultrafast Transient Terahertz Conductivity of Monolayer MoS2 and WSe2 Grown by Chemical Vapor Deposition

(2014) Callum J. Docherty et al.   ACS Nano

Ultrafast Carrier Thermalization and Cooling Dynamics in Few-Layer MoS2

(2014) Zhaogang Nie et al.   ACS Nano

Ultrafast Charge Separation and Indirect Exciton Formation in a MoS2–MoSe2 van der Waals Heterostructure

(2014) Frank Ceballos et al.   ACS Nano

Phonons and defects in semiconductors and nanostructures: Phonon trapping, phonon scattering, and heat flow at heterojunctions

(2014) S. K. Estreicher et al.   JOURNAL OF APPLIED PHYSICS

Quasiparticle Level Alignment for Photocatalytic Interfaces

(2014) Annapaoala Migani et al.   Journal of Chemical Theory and Computation

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

Charge Transport and Separation Dynamics at the C60/GaAs(001) Interface

(2014) Jeong Won Kim et al.   Journal of Physical Chemistry C

Electron–Hole Recombination Time at TiO2 Single-Crystal Surfaces: Influence of Surface Band Bending

(2014) Kenichi Ozawa et al.   Journal of Physical Chemistry Letters

Enhanced Photocatalytic CO2-Reduction Activity of Anatase TiO2 by Coexposed {001} and {101} Facets

(2014) Jiaguo Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles Raman spectra of MoS2, WS2 and their heterostructures

(2014) Liangbo Liang et al.   Nanoscale

Vertical and in-plane heterostructures from WS 2 /MoS 2 monolayers

(2014) Yongji Gong et al.   NATURE MATERIALS

Atomically thin p–n junctions with van der Waals heterointerfaces

(2014) Chul-Ho Lee et al.   Nature Nanotechnology

Ultrafast charge transfer in atomically thin MoS2/WS2 heterostructures

(2014) Xiaoping Hong et al.   Nature Nanotechnology

Exciton-exciton annihilation in MoSe2monolayers

(2014) Nardeep Kumar et al.   PHYSICAL REVIEW B

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

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

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod 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

Optical Probe of Charge Separation at Organic/Inorganic Semiconductor Interfaces

(2013) H. Park et al.   Journal of Physical Chemistry C

Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss

(2013) Michele Pavanello et al.   Journal of Physical Chemistry Letters

Understanding the High Photocatalytic Activity of (B, Ag)-Codoped TiO2 under Solar-Light Irradiation with XPS, Solid-State NMR, and DFT Calculations

(2013) Ningdong Feng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO2(110)

(2013) Annapaola Migani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials

(2013) Marco Bernardi et al.   NANO LETTERS

Exciton Dynamics in Suspended Monolayer and Few-Layer MoS2 2D Crystals

(2012) Hongyan Shi et al.   ACS Nano

Rapid Charge Transport in Dye-Sensitized Solar Cells Made from Vertically Aligned Single-Crystal Rutile TiO2 Nanowires

(2012) Xinjian Feng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Determination of electron and hole lifetimes of rutile and anatase TiO2 single crystals

(2012) Yasuhiro Yamada et al.   APPLIED PHYSICS LETTERS

Design and development of photoanodes for water-splitting dye-sensitized photoelectrochemical cells

(2012) John R. Swierk et al.   CHEMICAL SOCIETY REVIEWS

Ring polymer molecular dynamics with surface hopping

(2012) Philip Shushkov et al.   JOURNAL OF CHEMICAL PHYSICS

Decoherence-induced surface hopping

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

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Mn-Doped Quantum Dot Sensitized Solar Cells: A Strategy to Boost Efficiency over 5%

(2012) Pralay K. Santra et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synergetic Effect of MoS2 and Graphene as Cocatalysts for Enhanced Photocatalytic H2 Production Activity of TiO2 Nanoparticles

(2012) Quanjun Xiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO2 Nanoparticles

(2012) Alberto Naldoni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

ExtractingEversusk⃗effective band structure from supercell calculations on alloys and impurities

(2012) Voicu Popescu et al.   PHYSICAL REVIEW B

Recent Developments in Semiconductor Thermoelectric Physics and Materials

(2011) Ali Shakouri   Annual Review of Materials Research

Low-temperature photocarrier dynamics in monolayer MoS2

(2011) T. Korn et al.   APPLIED PHYSICS LETTERS

Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping

(2011) Sean A. Fischer et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of Electron–Phonon Relaxation in PbSe and CdSe Quantum Dots: Evidence for Phonon Memory

(2011) Svetlana V. Kilina et al.   Journal of Physical Chemistry C

Water Splitting on Composite Plasmonic-Metal/Semiconductor Photoelectrodes: Evidence for Selective Plasmon-Induced Formation of Charge Carriers near the Semiconductor Surface

(2011) David B. Ingram et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MoS2Nanoparticles Grown on Graphene: An Advanced Catalyst for the Hydrogen Evolution Reaction

(2011) Yanguang Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phonons in single-layer and few-layer MoS2and WS2

(2011) A. Molina-Sánchez et al.   PHYSICAL REVIEW B

Photocatalytic Activity of BulkTiO2Anatase and Rutile Single Crystals Using Infrared Absorption Spectroscopy

(2011) Mingchun Xu et al.   PHYSICAL REVIEW LETTERS

Nonadiabatic dynamics with trajectory surface hopping method

(2011) Mario Barbatti   Wiley Interdisciplinary Reviews-Computational Molecular Science

Anomalous Lattice Vibrations of Single- and Few-Layer MoS2

(2010) Changgu Lee et al.   ACS Nano

Ultrafast Interfacial Proton-Coupled Electron Transfer

(2010) Hrvoje Petek et al.   CHEMICAL REVIEWS

Semiconductor Quantum Dots and Quantum Dot Arrays and Applications of Multiple Exciton Generation to Third-Generation Photovoltaic Solar Cells

(2010) A. J. Nozik et al.   CHEMICAL REVIEWS

Tunable Photocatalytic Selectivity of Hollow TiO2Microspheres Composed of Anatase Polyhedra with Exposed {001} Facets

(2010) Shengwei Liu 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

Emerging Photoluminescence in Monolayer MoS2

(2010) Andrea Splendiani et al.   NANO LETTERS

Hot-Electron Transfer from Semiconductor Nanocrystals

(2010) W. A. Tisdale et al.   SCIENCE

First-Principle Calculations of Solvated Electrons at Protic Solvent−TiO2 Interfaces with Oxygen Vacancies

(2009) Takanori Koitaya et al.   Journal of Physical Chemistry C

Origin of Photocatalytic Activity of Nitrogen-Doped TiO2Nanobelts

(2009) Jin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvothermal Synthesis and Photoreactivity of Anatase TiO2Nanosheets with Dominant {001} Facets

(2009) Hua Gui Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab Initio Nonadiabatic Molecular Dynamics of Wet-Electrons on the TiO2Surface

(2009) Sean A. Fischer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photoassisted Overall Water Splitting in a Visible Light-Absorbing Dye-Sensitized Photoelectrochemical Cell

(2009) W. Justin Youngblood et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Titania Nanosheets with a High Percentage of Exposed (001) Facets and Related Photocatalytic Properties

(2009) Xiguang Han et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical study of the molecular and electronic structure of methanol on aTiO2(110)surface

(2009) Jin Zhao et al.   PHYSICAL REVIEW B

Band Gap Narrowing of Titanium Oxide Semiconductors by Noncompensated Anion-Cation Codoping for Enhanced Visible-Light Photoactivity

(2009) Wenguang Zhu et al.   PHYSICAL REVIEW LETTERS

Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

(2009) Kristian S. Thygesen et al.   PHYSICAL REVIEW LETTERS

Design of Narrow-GapTiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity

(2009) Yanqin Gai et al.   PHYSICAL REVIEW LETTERS

Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation

(2008) Svetlana V. Kilina et al.   ACS Nano

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations

(2008) Sheng Meng et al.   JOURNAL OF CHEMICAL PHYSICS

The Electronic Origin of the Visible-Light Absorption Properties of C-, N- and S-Doped TiO2Nanomaterials

(2008) Xiaobo Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Proposal for a New Class of Materials: Spin Gapless Semiconductors

(2008) X. L. Wang   PHYSICAL REVIEW LETTERS

Atomlike, Hollow-Core-Bound Molecular Orbitals of C60

(2008) M. Feng et al.   SCIENCE