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。Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery
Christopher Robertson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Machine learning prediction of activation energy in cubic Li-argyrodites with hierarchically encoding crystal structure-based (HECS) descriptors
Qian Zhao et al.
SCIENCE BULLETIN (2021)
Mapping the space of chemical reactions using attention-based neural networks
Philippe Schwaller et al.
NATURE MACHINE INTELLIGENCE (2021)
The Exploration of Chemical Reaction Networks
Jan P. Unsleber et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 71 (2020)
What Does the Machine Learn? Knowledge Representations of Chemical Reactivity
Joshua A. Kammeraad et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction
Gabriele Scalia et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Deep Learning of Activation Energies
Colin A. Grambow et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
Colin A. Grambow et al.
SCIENTIFIC DATA (2020)
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Jinzhe Zeng et al.
NATURE COMMUNICATIONS (2020)
Machine learning in chemical reaction space
Sina Stocker et al.
NATURE COMMUNICATIONS (2020)
Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation
Ryan J. Gillis et al.
CHEMSYSTEMSCHEM (2020)
Traversing Dense Networks of Elementary Chemical Reactions to Predict Minimum-Energy Reaction Mechanisms
Christopher Robertson et al.
CHEMSYSTEMSCHEM (2020)
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
Murat Keceli et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2019)
Predicting Chemical Reaction Barriers with a Machine Learning Model
Aayush R. Singh et al.
CATALYSIS LETTERS (2019)
Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search
Idil Ismail et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Geodesic interpolation for reaction pathways
Xiaolei Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
vdW-TSSCDS-An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces
Sabine Kopec et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)
Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors
Jiayan Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Mechanism Deduction from Noisy Chemical Reaction Networks
Jonny Proppe et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Linear Activation Energy-Reaction Energy Relations for LaBO3 (B = Mn, Fe, Co, Ni) Supported Single-Atom Platinum Group Metal Catalysts for CO Oxidation
Long Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Prediction of combustion activation energy of NaOH/KOH catalyzed straw pyrolytic carbon based on machine learning
Wen Jiang et al.
RENEWABLE ENERGY (2019)
Methods for exploring reaction space in molecular systems
Amanda L. Dewyer et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Feasibility of Activation Energy Prediction of Gas-Phase Reactions by Machine Learning
Sunghwan Choi et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods
Colin A. Grambow et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Applying machine learning techniques to predict the properties of energetic materials
Daniel C. Elton et al.
SCIENTIFIC REPORTS (2018)
Microkinetic modeling in homogeneous catalysis
Maria Besora et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
tsscds2018: A Code for Automated Discovery of Chemical Reaction Mechanisms and Solving the Kinetics
Aurelio Rodriguez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning
Keisuke Takahashi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Context-Driven Exploration of Complex Chemical Reaction Networks
Gregor N. Simm et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis
C. Franklin Goldsmith et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Connie W. Gao et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Effect of errors in linear scaling relations and Bronsted-Evans-Polanyi relations on activity and selectivity maps
Jonathan E. Sutton et al.
JOURNAL OF CATALYSIS (2016)
Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling
Scott Habershon
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Neural Networks for the Prediction of Organic Chemistry Reactions
Jennifer N. Wei et al.
ACS CENTRAL SCIENCE (2016)
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
Nadine Schneider et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis
Scott Habershon
JOURNAL OF CHEMICAL PHYSICS (2015)
Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios
Fabio Pietrucci et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
An Automated Method to Find Transition States Using Chemical Dynamics Simulations
Emilio Martinez-Nunez
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation
Laura E. Rush et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Discovering chemistry with an ab initio nanoreactor
Lee-Ping Wang et al.
NATURE CHEMISTRY (2014)
Perspective: Stochastic algorithms for chemical kinetics
Daniel T. Gillespie et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Reliable Transition State Searches Integrated with the Growing String Method
Paul M. Zimmerman
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Automated discovery of chemically reasonable elementary reaction steps
Paul M. Zimmerman
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides
Amrit Jalan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
An Analytical Jacobian Approach to Sparse Reaction Kinetics for Computationally Efficient Combustion Modeling with Large Reaction Mechanisms
Federico Perini et al.
ENERGY & FUELS (2012)
Finding Reaction Pathways of Type A+B → X: Toward Systematic Prediction of Reaction Mechanisms
Satoshi Maeda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Theoretical Study of Formamide Decomposition Pathways
Vinh Son Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane
Charles K. Westbrook et al.
COMBUSTION AND FLAME (2009)
Automated exploration of reaction channels
K. Ohno et al.
PHYSICA SCRIPTA (2008)
Stochastic simulation of chemical kinetics
Daniel T. Gillespie
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2007)
Master equation methods in gas phase chemical kinetics
James A. Miller et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method: Applications to ab initio surfaces of formaldehyde and propyne molecules
S Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
B Peters et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
分享论文
