Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites

Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers

(2021) Chee-Kong Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning-Assisted Excited State Molecular Dynamics with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn–Sham Approach

(2021) Jong-Kwon Ha et al.   Journal of Chemical Theory and Computation

Doping-Induced Charge Localization Suppresses Electron–Hole Recombination in Copper Zinc Tin Sulfide: Quantum Dynamics Combined with Deep Neural Networks Analysis

(2021) Zhaosheng Zhang et al.   Journal of Physical Chemistry Letters

Unsupervised Learning Methods for Molecular Simulation Data

(2021) Aldo Glielmo et al.   CHEMICAL REVIEWS

Machine learning meets chemical physics

(2021) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast Excited-State Localization in Cs2AgBiBr6 Double Perovskite

(2021) Adam D. Wright et al.   Journal of Physical Chemistry Letters

Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

(2021) Weibin Chu et al.   Journal of Physical Chemistry Letters

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

(2021) John A. Keith et al.   CHEMICAL REVIEWS

Perspective on integrating machine learning into computational chemistry and materials science

(2021) Julia Westermayr et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2021) Xiaoli Wang 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

Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

(2021) Spencer M. Mangan et al.   Journal of Physical Chemistry Letters

Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain

(2021) Lu Qiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular excited states through a machine learning lens

(2021) Pavlo O. Dral et al.   Nature Reviews Chemistry

Machine learning band gaps from the electron density

(2021) Javier Robledo Moreno et al.   Physical Review Materials

Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H2, CO, HF, and O2 molecules

(2021) W. Somogyi et al.   JOURNAL OF CHEMICAL PHYSICS

Constructing and representing exchange–correlation holes through artificial neural networks

(2021) Etienne Cuierrier et al.   JOURNAL OF CHEMICAL PHYSICS

Intersystem crossing and internal conversion dynamics with GAIMS-TeraChem: Excited state relaxation in 2-cyclopentenone

(2021) Saikat Mukherjee et al.   JOURNAL OF CHEMICAL PHYSICS

Graph network based deep learning of bandgaps

(2021) Xiang-Guo Li et al.   JOURNAL OF CHEMICAL PHYSICS

Learning about the Structural Dynamics of Semiconductor Perovskites from Electron Solvation Dynamics

(2021) Patanjali Kambhampati   Journal of Physical Chemistry C

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

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

Simulation of Open Quantum Dynamics with Bootstrap-Based Long Short-Term Memory Recurrent Neural Network

(2021) Kunni Lin et al.   Journal of Physical Chemistry Letters

Efficient passivation of DY center in CH3NH3PbBr3 by chlorine: Quantum molecular dynamics

(2021) Ran Shi et al.   Nano Research

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

Machine Learning for Molecular Simulation

(2020) Frank Noé et al.   Annual Review of Physical Chemistry

Lead-free hybrid organic-inorganic perovskites for solar cell applications

(2020) Vu Ngoc Tuoc et al.   JOURNAL OF CHEMICAL PHYSICS

The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study

(2020) Swastika Banerjee et al.   JOURNAL OF CHEMICAL PHYSICS

Quo vadis, perovskite emitters?

(2020) Tze Chien Sum et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

(2020) Guoqing Zhou et al.   ACS Energy Letters

Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning

(2020) Weibin Chu et al.   ACS Nano

SingleNN: Modified Behler–Parrinello Neural Network with Shared Weights for Atomistic Simulations with Transferability

(2020) Mingjie Liu et al.   Journal of Physical Chemistry C

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

(2020) Ardavan Farahvash et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning for Electronically Excited States of Molecules

(2020) Julia Westermayr et al.   CHEMICAL REVIEWS

Artificial neural networks for predicting charge transfer coupling

(2020) Chun-I Wang et al.   JOURNAL OF CHEMICAL PHYSICS

PySurf: A Framework for Database Accelerated Direct Dynamics

(2020) Maximilian F. S. J. Menger et al.   Journal of Chemical Theory and Computation

Solvated Electrons in Solids—Ferroelectric Large Polarons in Lead Halide Perovskites

(2020) Feifan Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrafast charge transfer coupled with lattice phonons in two-dimensional covalent organic frameworks

(2019) Tae Wu Kim et al.   Nature Communications

Large metal halide perovskite crystals for field-effect transistor applications

(2019) Toshinori Matsushima et al.   APPLIED PHYSICS LETTERS

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

Synthesis and optical properties of colloidal Cs2AgSb1−xBixCl6 double perovskite nanocrystals

(2019) Anuraj S. Kshirsagar et al.   JOURNAL OF CHEMICAL PHYSICS

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

(2019) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonicity Extends Carrier Lifetimes in Lead Halide Perovskites at Elevated Temperatures

(2019) Wei Li et al.   Journal of Physical Chemistry Letters

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

(2019) K. T. Schütt et al.   Nature Communications

Predictions and Strategies Learned from Machine Learning to Develop High‐Performing Perovskite Solar Cells

(2019) Jinxin Li et al.   Advanced Energy Materials

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

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

Minimizing performance degradation induced by interfacial recombination in perovskite solar cells through tailoring of the transport layer electronic properties

(2018) Liang Xu et al.   APL Materials

Nonadiabatic Excited-State Dynamics with Machine Learning

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

Computational screening of methylammonium based halide perovskites with bandgaps suitable for perovskite-perovskite tandem solar cells

(2018) M. Kar et al.   JOURNAL OF CHEMICAL PHYSICS

Deep Learning for Nonadiabatic Excited-State Dynamics

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

A Machine-Driven Hunt for Global Reaction Coordinates of Azobenzene Photoisomerization

(2017) Pedram Tavadze et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Nonadiabatic charge dynamics in novel solar cell materials

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

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions

(2016) Vladmír Zobač et al.   NANOTECHNOLOGY

Electronic spectra from TDDFT and machine learning in chemical space

(2015) Raghunathan Ramakrishnan et al.   JOURNAL OF CHEMICAL PHYSICS

Metal-halide perovskites for photovoltaic and light-emitting devices

(2015) Samuel D. Stranks et al.   Nature Nanotechnology

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

The light and shade of perovskite solar cells

(2014) Michael Grätzel   NATURE MATERIALS

The emergence of perovskite solar cells

(2014) Martin A. Green et al.   Nature Photonics

Mutual Information between Discrete and Continuous Data Sets

(2014) Brian C. Ross   PLoS One

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

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

Organometal Perovskite Light Absorbers Toward a 20% Efficiency Low-Cost Solid-State Mesoscopic Solar Cell

(2013) Nam-Gyu Park   Journal of Physical Chemistry Letters

Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation

(2013) Alexey V. Akimov et al.   Journal of Physical Chemistry Letters

Decoherence-induced surface hopping

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

Nonadiabatic molecular dynamics of photoexcited Li 2+ Ne n clusters

(2011) D. Zanuttini et al.   JOURNAL OF CHEMICAL PHYSICS

Synergistic Effects on Band Gap-Narrowing in Titania by Codoping from First-Principles Calculations

(2010) Run Long et al.   CHEMISTRY OF MATERIALS