Related references
Note: Only part of the references are listed.A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer
Tsz Wai Ko et al.
NATURE COMMUNICATIONS (2021)
Four Generations of High-Dimensional Neural Network Potentials
Joerg Behler
CHEMICAL REVIEWS (2021)
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions
Marco Eckhoff et al.
NPJ COMPUTATIONAL MATERIALS (2021)
Machine learning potentials for extended systems: a perspective
Joerg Behler et al.
EUROPEAN PHYSICAL JOURNAL B (2021)
Machine learning potentials for complex aqueous made
Christoph Schran et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)
Machine Learning for Molecular Simulation
Frank Noé et al.
Annual Review of Physical Chemistry (2020)
Mn Ion Dissolution Mechanism for Lithium-Ion Battery with LiMn2O4 Cathode: In Situ Ultraviolet-Visible Spectroscopy and Ab Initio Molecular Dynamics Simulations
Ge Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations
Xiaowei Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels
Marco Eckhoff et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential
Marco Eckhoff et al.
PHYSICAL REVIEW B (2020)
Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials
Andreas Singraber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Ab Initio Modeling of Transition Metal Dissolution from the LiNi0.5Mn1.5O4 Cathode
Nadia N. Intan et al.
ACS APPLIED MATERIALS & INTERFACES (2019)
From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5
Marco Eckhoff et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges
Oliver T. Unke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Strain Relief during Ice Growth on a Hexagonal Template
Nikki Gerrard et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
K. T. Schuett et al.
NATURE COMMUNICATIONS (2019)
Structure and Dynamics of the Liquid-Water/Zinc-Oxide Interface from Machine Learning Potential Simulations
Vanessa Quaranta et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Structures, Electronic States, and Reactions at Interfaces between LiNi0.5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study
Yukihiro Okuno et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Ab initio thermodynamics of liquid and solid water
Bingqing Cheng et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
Machine learning for the modeling of interfaces in energy storage and conversion materials
Nongnuch Artrith
JOURNAL OF PHYSICS-ENERGY (2019)
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Yair Litman et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
First-Principles Modeling of Mn(II) Migration above and Dissolution from LixMn2O4 (001) Surfaces
Kevin Leung
CHEMISTRY OF MATERIALS (2017)
Review-Manganese Dissolution from Spinel Cathode: Few Unanswered Questions
Arihant Bhandari et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2017)
Role of Disproportionation in the Dissolution of Mn from Lithium Manganate Spinel
Roy Benedek
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Self-Diffusion of Surface Defects at Copper-Water Interfaces
Suresh Kondati Natarajan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Proton-Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation
Vanessa Quaranta et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Water-Ice Analogues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu(111)
Melissa L. Liriano et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Ab initio theory and modeling of water
Mohan Chen et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Combining theory and experiment in electrocatalysis: Insights into materials design
Zhi Wei Seh et al.
SCIENCE (2017)
Machine learning unifies the modeling of materials and molecules
Albert P. Bartok et al.
SCIENCE ADVANCES (2017)
Mechanistic Parameters of Electrocatalytic Water Oxidation on LiMn2O4 in Comparison to Natural Photosynthesis
Lennart Koehler et al.
CHEMSUSCHEM (2017)
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Joerg Behler
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Thermodynamic Stability of Low- and High-Index Spinel LiMn2O4 Surface Terminations
Robert E. Warburton et al.
ACS APPLIED MATERIALS & INTERFACES (2016)
Perspective: How good is DFT for water?
Michael J. Gillan et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Perspective: Machine learning potentials for atomistic simulations
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2016)
Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments
Bingqing Cheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Electronic and Bonding Properties of LiMn2O4 Spinel with Different Surface Orientations and Doping Elements and Their Effects on Manganese Dissolution
Yoon Koo Lee et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2016)
Revealing the Reconstructed Surface of Li[Mn2]O4
Charles D. Amos et al.
NANO LETTERS (2016)
Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces
Suresh Kondati Natarajan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
How van der Waals interactions determine the unique properties of water
Tobias Morawietz et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
Constructing high-dimensional neural network potentials: A tutorial review
Joerg Behler
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules
Tristan Bereau et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Electrode-Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights
Magali Gauthier et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Advances of aqueous rechargeable lithium-ion battery: A review
Nurhaswani Alias et al.
JOURNAL OF POWER SOURCES (2015)
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting
Daniel Friebel et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Tuning the Electrocatalytic Water Oxidation Properties of AB2O4 Spinel Nanocrystals: A (Li, Mg, Zn) and B (Mn, Co) Site Variants of LiMn2O4
Clyde W. Cady et al.
ACS CATALYSIS (2015)
Towards greener and more sustainable batteries for electrical energy storage
D. Larcher et al.
NATURE CHEMISTRY (2015)
Aqueous Rechargeable Li and Na Ion Batteries
Haegyeom Kim et al.
CHEMICAL REVIEWS (2014)
Surface Structure Evolution of LiMn2O4 Cathode Material upon Charge/Discharge
Daichun Tang et al.
CHEMISTRY OF MATERIALS (2014)
Solvent-Induced Proton Hopping at a Water-Oxide Interface
Gabriele Tocci et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Representing potential energy surfaces by high-dimensional neural network potentials
J. Behler
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn2O4 Cathode
Nitin Kumar et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2014)
Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
Kevin Leung
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water
Michal Bajdich et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Machine learning of molecular electronic properties in chemical compound space
Gregoire Montavon et al.
NEW JOURNAL OF PHYSICS (2013)
Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
I-Chun Lin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles
R. Benedek et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4(100) Surfaces
Kevin Leung
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Opportunities and challenges for a sustainable energy future
Steven Chu et al.
NATURE (2012)
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts
Malte Behrens et al.
SCIENCE (2012)
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
Jin Suntivich et al.
SCIENCE (2011)
Challenges for Rechargeable Li Batteries
John B. Goodenough et al.
CHEMISTRY OF MATERIALS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Dynamic Structural Changes at LiMn2O4/Electrolyte Interface during Lithium Battery Reaction
Masaaki Hirayama et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool
Alexander Stukowski
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
Nanomaterials for rechargeable lithium batteries
Peter G. Bruce et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer
S. Houlding et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Electrolysis of water on oxide surfaces
J. Rossmeisl et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2007)
Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts
Thomas F. Jaramillo et al.
SCIENCE (2007)
Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure
Vojislav Stamenkovic et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Mechanisms of classical crystal growth theory explain quartz and silicate dissolution behavior
PM Dove et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Single-crystal X-ray structure analysis of the low temperature form of LiMn2O4
J Akimoto et al.
SOLID STATE IONICS (2004)
Temperature dependence of the order and distribution of Mn3+ and Mn4+ cations in orthorhombic LiMn2O4
P Piszora
JOURNAL OF ALLOYS AND COMPOUNDS (2004)
Structure and electron density analysis of lithium manganese oxides by single-crystal X-ray diffraction
Y Takahashi et al.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2003)
The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use
W Wagner et al.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2002)
Share Paper
