Ultrafast Charge Transfer and Delayed Recombination in Graphitic-CN/WTe2 van der Waals Heterostructure: A Time Domain Ab Initio Study

Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride

(2022) Sraddha Agrawal et al.   JOURNAL OF CHEMICAL PHYSICS

Rational Design of Two-Dimensional Porous Boron Phosphide as Efficient Cathode Material for Li and Na Ion Batteries: A First-Principles Study

(2022) Atish Ghosh et al.   Journal of Physical Chemistry C

Suppressing Oxygen-Induced Deterioration of Metal Halide Perovskites by Alkaline Earth Metal Doping: A Quantum Dynamics Study

(2022) Lu Qiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding Competitive Photo-Induced Molecular Oxygen Dissociation and Desorption Dynamics atop a Reduced Rutile TiO2(110) Surface: A Time-Domain Ab Initio Study

(2022) Cheng Cheng et al.   ACS Catalysis

Rapid Charge Separation Boosts Solar Hydrogen Generation at the Graphene–MoS2 Junction: Time-Domain Ab Initio Analysis

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

Time-Domain Ab Initio Insights into the Reduced Nonradiative Electron–Hole Recombination in ReSe2/MoS2 van der Waals Heterostructure

(2021) Wenzhen Dou et al.   Journal of Physical Chemistry Letters

Phonon-Mediated Interlayer Charge Separation and Recombination in a MoSe2/WSe2 Heterostructure

(2021) Zilong Wang et al.   NANO LETTERS

Real-time GW-BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide

(2021) Xiang Jiang et al.   Science Advances

Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation

(2021) Hongli Guo et al.   Journal of Physical Chemistry Letters

Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics

(2021) Ritabrata Sarkar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications

(2021) Moumita Kar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mixed Metals Slow Down Nonradiative Recombination in Saddle-Shaped Porphyrin Nanorings: A Time-Domain Atomistic Simulation

(2021) Ritabrata Sarkar et al.   Journal of Physical Chemistry C

Photoinduced Anomalous Electron Transfer Dynamics at a Lateral MoS2–Graphene Covalent Junction

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

Phonon–phonon interaction assisted electron–hole recombination in WSe2/hBN van der Waals heterostructure

(2021) Nan Feng et al.   JOURNAL OF APPLIED PHYSICS

Identifying and Passivating Killer Defects in Pb-Free Double Cs2AgBiBr6 Perovskite

(2021) Yalan She et al.   Journal of Physical Chemistry Letters

First-principles calculations to investigate electronic structure and transport properties of CrC monolayers: A new horizon for spintronic application

(2021) Atish Ghosh et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Bidirectional and reversible tuning of the interlayer spacing of two-dimensional materials

(2021) Yiran Ding et al.   Nature Communications

Soft Lattice and Defect Covalency Rationalize Tolerance of β-CsPbI3 Perovskite Solar Cells to Native Defects

(2020) Weibin Chu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tensile Strain-Controlled Photogenerated Carrier Dynamics at the van der Waals Heterostructure Interface

(2020) Yunzhe Tian et al.   Journal of Physical Chemistry Letters

CO2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation

(2020) Weibin Chu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2020) Weibin Chu et al.   Science Advances

Tuning the Carrier Lifetime in Black Phosphorene through Family Atom Doping

(2020) Hongli Guo et al.   Journal of Physical Chemistry Letters

Iodine and Sulfur Vacancy Cooperation Promotes Ultrafast Charge Extraction at MAPbI3/MoS2 Interface

(2020) Yongliang Shi et al.   ACS Energy Letters

Ab initio quantum dynamics of charge carriers in graphitic carbon nitride nanosheets

(2020) Sraddha Agrawal et al.   JOURNAL OF CHEMICAL PHYSICS

Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulation

(2020) Jianfeng Su et al.   Journal of Physical Chemistry Letters

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

(2019) Qijing Zheng et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Role of Chalcogens in the Exciton Relaxation Dynamics of Chalcogenol-Functionalized CdSe QD: A Time-Domain Atomistic Simulation

(2019) Md Habib et al.   CHEMISTRY OF MATERIALS

Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

(2018) Zhaosheng Zhang et al.   NANO LETTERS

Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures

(2018) Ruiqi Zhang et al.   Journal of Physical Chemistry Letters

Dye-sensitized solar cells for efficient power generation under ambient lighting

(2017) Marina Freitag et al.   Nature Photonics

Recent Progress in Surface Hopping: 2011–2015

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

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

Unravelling the mechanism of photoinduced charge transfer processes in lead iodide perovskite solar cells

(2014) Arianna Marchioro et al.   Nature Photonics

Band gap engineering of graphene–CdTe quantum dot hybrid nanostructures

(2014) Biplab Rajbanshi et al.   Journal of Materials Chemistry C

Decoherence-induced surface hopping

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

A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)

(2012) Supriya Saha et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic structure and band gap engineering of CdTe semiconductor nanowires

(2012) Sunandan Sarkar et al.   JOURNAL OF MATERIALS CHEMISTRY