标题
Automated Construction of Quantum–Classical Hybrid Models
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2021-05-13
DOI
10.1021/acs.jctc.1c00178
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- The Exploration of Chemical Reaction Networks
- (2020) Jan P. Unsleber et al. Annual Review of Physical Chemistry
- Self-Parametrizing System-Focused Atomistic Models
- (2020) Christoph Brunken et al. Journal of Chemical Theory and Computation
- Projection-Based Wavefunction-in-DFT Embedding
- (2019) Sebastian J. R. Lee et al. ACCOUNTS OF CHEMICAL RESEARCH
- Gaussian Process-Based Refinement of Dispersion Corrections
- (2019) Jonny Proppe et al. Journal of Chemical Theory and Computation
- Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview
- (2018) Sereina Riniker Journal of Chemical Information and Modeling
- The potential for machine learning in hybrid QM/MM calculations
- (2018) Yin-Jia Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Statistical Analysis of Semiclassical Dispersion Corrections
- (2018) Thomas Weymuth et al. Journal of Chemical Theory and Computation
- Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
- (2018) Giovanni Bistoni et al. Journal of Chemical Theory and Computation
- Towards exact molecular dynamics simulations with machine-learned force fields
- (2018) Stefan Chmiela et al. Nature Communications
- Quantum system partitioning at the single-particle level
- (2018) Adrian H. Mühlbach et al. JOURNAL OF CHEMICAL PHYSICS
- Mechanism Deduction from Noisy Chemical Reaction Networks
- (2018) Jonny Proppe et al. Journal of Chemical Theory and Computation
- Exploration of Reaction Pathways and Chemical Transformation Networks
- (2018) Gregor N. Simm et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA
- (2017) Sven Roßbach et al. Journal of Chemical Theory and Computation
- Systematic Quantum Mechanical Region Determination in QM/MM Simulation
- (2017) Maria Karelina et al. Journal of Chemical Theory and Computation
- Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics
- (2017) Ruixing Wang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- 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
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Machine learning of accurate energy-conserving molecular force fields
- (2017) Stefan Chmiela et al. Science Advances
- Exact density functional and wave function embedding schemes based on orbital localization
- (2016) Bence Hégely et al. JOURNAL OF CHEMICAL PHYSICS
- Partial hessian fitting for determining force constant parameters in molecular mechanics
- (2016) Ruixing Wang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
- (2016) Heather J. Kulik et al. JOURNAL OF PHYSICAL CHEMISTRY B
- QM/MM calculations on a newly synthesised oxyluciferin substrate: new insights into the conformational effect
- (2016) Romain Berraud-Pache et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Adaptive quantum mechanics/molecular mechanics methods
- (2016) Min Zheng et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
- (2015) Raghunathan Ramakrishnan et al. Journal of Chemical Theory and Computation
- Embedded Mean-Field Theory
- (2015) Mark E. Fornace et al. Journal of Chemical Theory and Computation
- Real-time feedback from iterative electronic structure calculations
- (2015) Alain C. Vaucher et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput
- (2015) Louis Vanduyfhuys et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
- (2015) Letif Mones et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces
- (2015) Zhenwei Li et al. PHYSICAL REVIEW LETTERS
- Interactive Chemical Reactivity Exploration
- (2014) Moritz P. Haag et al. CHEMPHYSCHEM
- Averaging Techniques for Reaction Barriers in QM/MM Simulations
- (2014) April M. Cooper et al. CHEMPHYSCHEM
- A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations
- (2014) Stefan Grimme Journal of Chemical Theory and Computation
- Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation
- (2014) Stefano Caprasecca et al. Journal of Chemical Theory and Computation
- A DFT and ONIOM study of C–H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase
- (2014) Inacrist Geronimo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling
- (2014) Arndt Robert Finkelmann et al. Chemical Science
- Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II
- (2013) Marius Retegan et al. Journal of Chemical Theory and Computation
- Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
- (2013) Rong-Zhen Liao et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Methods for computational chemistry
- (2013) Walter Thiel et al. NATURE
- ChemShell-a modular software package for QM/MM simulations
- (2013) Sebastian Metz et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase
- (2012) Rong-Zhen Liao et al. Journal of Chemical Theory and Computation
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings
- (2012) Denis Flaig et al. Journal of Chemical Theory and Computation
- Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
- (2012) Aleksandr V. Marenich et al. Journal of Chemical Theory and Computation
- Catalytic Mechanism in Artificial Metalloenzyme: QM/MM Study of Phenylacetylene Polymerization by Rhodium Complex Encapsulated in apo-Ferritin
- (2012) Zhuofeng Ke et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer–Villiger Reaction
- (2012) Iakov Polyak et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Unique QM/MM potential energy surface exploration using microiterations
- (2011) Federico Melaccio et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
- (2011) Andreas Hansen et al. JOURNAL OF CHEMICAL PHYSICS
- On the Convergence of QM/MM Energies
- (2011) LiHong Hu et al. Journal of Chemical Theory and Computation
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
- (2010) Samuel Fux et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital-free effective embedding potential: Density-matrix functional theory case
- (2009) Katarzyna Pernal et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
- (2009) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
- (2009) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Toward a Practical Method for Adaptive QM/MM Simulations
- (2009) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
- A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems†
- (2009) Chris Vanessa Sumowski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Dispersion interactions in density-functional theory
- (2009) Erin R. Johnson et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase
- (2008) Ricardo A. Mata et al. JOURNAL OF CHEMICAL PHYSICS
- Embedding a multideterminantal wave function in an orbital-free environment
- (2008) Tomasz A. Wesołowski PHYSICAL REVIEW A
- A flexible implementation of frozen-density embedding for use in multilevel simulations
- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The implementation of a fast and accurate QM/MM potential method in Amber
- (2007) Ross C. Walker et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started