标题
The potential for machine learning in hybrid QM/MM calculations
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 24, Pages 241740
出版商
AIP Publishing
发表日期
2018-06-15
DOI
10.1063/1.5029879
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- An atomistic fingerprint algorithm for learning ab initio molecular force fields
- (2018) Yu-Hang Tang et al. JOURNAL OF CHEMICAL PHYSICS
- Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
- (2018) Louis Vanduyfhuys et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex
- (2017) A. O. Dohn et al. Journal of Chemical Theory and Computation
- Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
- (2017) Peter G. Boyd et al. Journal of Physical Chemistry Letters
- Addressing uncertainty in atomistic machine learning
- (2017) Andrew A. Peterson et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
- (2017) Adam W. Duster et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
- (2017) Kamal Choudhary et al. Scientific Data
- A QM/MM approach for low-symmetry defects in metals
- (2016) Liam Huber et al. COMPUTATIONAL MATERIALS SCIENCE
- Amp : A modular approach to machine learning in atomistic simulations
- (2016) Alireza Khorshidi et al. COMPUTER PHYSICS COMMUNICATIONS
- Acceleration of saddle-point searches with machine learning
- (2016) Andrew A. Peterson JOURNAL OF CHEMICAL PHYSICS
- Perspective: Machine learning potentials for atomistic simulations
- (2016) Jörg Behler JOURNAL OF CHEMICAL PHYSICS
- A general forcefield for accurate phonon properties of metal–organic frameworks
- (2016) Jessica K. Bristow et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Adaptive quantum mechanics/molecular mechanics methods
- (2016) Min Zheng et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ReaxFF reactive force-field: development, applications and future directions
- (2016) Thomas P Senftle et al. npj Computational Materials
- Recent advances in QM/MM free energy calculations using reference potentials
- (2015) Fernanda Duarte et al. BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
- A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers
- (2015) Marco Caccin et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting
- (2015) Ryan Gotchy Mullen et al. Journal of Chemical Theory and Computation
- Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2
- (2015) Lucas Modesto-Costa et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Grain-Boundary-Dependent CO2 Electroreduction Activity
- (2015) Xiaofeng Feng et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
- (2015) Zachary T Trautt et al. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
- Learning scheme to predict atomic forces and accelerate materials simulations
- (2015) V. Botu et al. PHYSICAL REVIEW B
- Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
- (2015) S. Alireza Ghasemi et al. PHYSICAL REVIEW B
- Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces
- (2015) Zhenwei Li et al. PHYSICAL REVIEW LETTERS
- Representing potential energy surfaces by high-dimensional neural network potentials
- (2014) J Behler JOURNAL OF PHYSICS-CONDENSED MATTER
- Atomistic Simulation of Tensile Deformation Behavior of ∑5 Tilt Grain Boundaries in Copper Bicrystal
- (2014) Liang Zhang et al. Scientific Reports
- Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
- (2013) Marc W. van der Kamp et al. BIOCHEMISTRY
- Considerations for choosing and using force fields and interatomic potentials in materials science and engineering
- (2013) Chandler A. Becker et al. CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
- Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units
- (2013) Steffen Lindert et al. Journal of Chemical Theory and Computation
- Methods for computational chemistry
- (2013) Walter Thiel et al. NATURE
- Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide
- (2013) Arend M. van der Zande et al. NATURE MATERIALS
- Multiscale quantum/atomistic coupling using constrained density functional theory
- (2013) Xu Zhang et al. PHYSICAL REVIEW B
- A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water
- (2012) Lee-Ping Wang et al. Journal of Chemical Theory and Computation
- Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
- (2011) Ivano Tavernelli et al. CHEMICAL PHYSICS
- Challenges for Density Functional Theory
- (2011) Aron J. Cohen et al. CHEMICAL REVIEWS
- High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide
- (2011) Nongnuch Artrith et al. PHYSICAL REVIEW B
- Umbrella sampling
- (2011) Johannes Kästner Wiley Interdisciplinary Reviews-Computational Molecular Science
- Excited States in Solution through Polarizable Embedding
- (2010) Jógvan Magnus Olsen et al. Journal of Chemical Theory and Computation
- Potential Energy Surfaces Fitted by Artificial Neural Networks
- (2010) Chris M. Handley et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene
- (2010) R. Grantab et al. SCIENCE
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Deposition of an oxomanganese water oxidation catalyst on TiO2 nanoparticles: computational modeling, assembly and characterization
- (2009) Gonghu Li et al. Energy & Environmental Science
- Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment
- (2009) Marcus Böckmann et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
- (2008) Hao Hu et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- (2008) Alessandro Barducci et al. PHYSICAL REVIEW LETTERS
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