Efficient prediction of reaction paths through molecular graph and reaction network analysis
出版年份 2018 全文链接
标题
Efficient prediction of reaction paths through molecular graph and reaction network analysis
作者
关键词
-
出版物
Chemical Science
Volume 9, Issue 4, Pages 825-835
出版商
Royal Society of Chemistry (RSC)
发表日期
2017-12-12
DOI
10.1039/c7sc03628k
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。- Context-Driven Exploration of Complex Chemical Reaction Networks
- (2017) Gregor N. Simm et al. Journal of Chemical Theory and Computation
- Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of H3 CNO3
- (2017) Koichi Ohno et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis
- (2017) J. A. Varela et al. Chemical Science
- Computational Catalysis Using the Artificial Force Induced Reaction Method
- (2016) W. M. C. Sameera et al. ACCOUNTS OF CHEMICAL RESEARCH
- Computational searching for new stable graphyne structures and their electronic properties
- (2016) Hahn Kim et al. CARBON
- Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
- (2016) Connie W. Gao et al. COMPUTER PHYSICS COMMUNICATIONS
- Uncertainty quantification for quantum chemical models of complex reaction networks
- (2016) Jonny Proppe et al. FARADAY DISCUSSIONS
- Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling
- (2016) Scott Habershon Journal of Chemical Theory and Computation
- Uncertainty quantification for quantum chemical models of complex reaction networks
- (2016) Jonny Proppe et al. FARADAY DISCUSSIONS
- Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis
- (2015) Scott Habershon JOURNAL OF CHEMICAL PHYSICS
- Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
- (2015) Yury V. Suleimanov et al. Journal of Chemical Theory and Computation
- Heuristics-Guided Exploration of Reaction Mechanisms
- (2015) Maike Bergeler et al. Journal of Chemical Theory and Computation
- Highly Active Nickel Catalysts for C–H Functionalization Identified through Analysis of Off-Cycle Intermediates
- (2015) Alex J. Nett et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Universal Structure Conversion Method for Organic Molecules: From Atomic Connectivity to Three-Dimensional Geometry
- (2015) Yeonjoon Kim et al. BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle
- (2015) Dmitry Yu Zubarev et al. Scientific Reports
- Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation
- (2014) Laura E. Rush et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory
- (2014) Yeonjoon Kim et al. Journal of Chemical Theory and Computation
- Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry
- (2014) Dmitrij Rappoport et al. Journal of Chemical Theory and Computation
- An automated method to find transition states using chemical dynamics simulations
- (2014) Emilio Martínez-Núñez JOURNAL OF COMPUTATIONAL CHEMISTRY
- A Systematic Study of the Effects of Relative Configuration, Protecting Group, and Enolate Type on the Diastereoselectivities of Aldol Reactions of a Chiral Ethyl Ketone with 2-Methylpropanal
- (2014) Dale E. Ward et al. JOURNAL OF ORGANIC CHEMISTRY
- Navigating molecular space for reaction mechanisms: an efficient, automated procedure
- (2014) Paul M. Zimmerman MOLECULAR SIMULATION
- Discovering chemistry with an ab initio nanoreactor
- (2014) Lee-Ping Wang et al. Nature Chemistry
- A constrained reduced-dimensionality search algorithm to follow chemical reactions on potential energy surfaces
- (2013) Timm Lankau et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic Surface Walking Method for Structure Prediction and Pathway Searching
- (2013) Cheng Shang et al. Journal of Chemical Theory and Computation
- Reliable Transition State Searches Integrated with the Growing String Method
- (2013) Paul Zimmerman Journal of Chemical Theory and Computation
- Automated discovery of chemically reasonable elementary reaction steps
- (2013) Paul M. Zimmerman JOURNAL OF COMPUTATIONAL CHEMISTRY
- Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry
- (2012) Mikołaj Kowalik et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Chemical Network Algorithms for the Risk Assessment and Management of Chemical Threats
- (2012) Patrick E. Fuller et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning
- (2012) Matthew A. Kayala et al. Journal of Chemical Information and Modeling
- Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process
- (2012) Cheng Shang et al. Journal of Chemical Theory and Computation
- Total synthesis and structural elucidation of ent-micropyrone and (+)-ascosalipyrone
- (2012) Claire Gregg et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities
- (2011) Paul Ha-Yeon Cheong et al. CHEMICAL REVIEWS
- Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization
- (2011) Eric L. First et al. Journal of Chemical Information and Modeling
- Learning to Predict Chemical Reactions
- (2011) Matthew A. Kayala et al. Journal of Chemical Information and Modeling
- Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms
- (2011) Satoshi Maeda et al. Journal of Chemical Theory and Computation
- Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation
- (2011) Satoshi Maeda et al. Journal of Chemical Theory and Computation
- Open Babel: An open chemical toolbox
- (2011) Noel M O'Boyle et al. Journal of Cheminformatics
- Synthesis and evaluation of verticipyrone analogues as mitochondrial complex I inhibitors
- (2010) Simon J. Leiris et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Heuristic thinking makes a chemist smart
- (2009) Nicole Graulich et al. CHEMICAL SOCIETY REVIEWS
- Synthesis Explorer: A Chemical Reaction Tutorial System for Organic Synthesis Design and Mechanism Prediction
- (2009) Jonathan H. Chen et al. JOURNAL OF CHEMICAL EDUCATION
- No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms
- (2009) Jonathan H. Chen et al. Journal of Chemical Information and Modeling
- The 'wired' universe of organic chemistry
- (2009) Bartosz A. Grzybowski et al. Nature Chemistry
- Density Functionals with Broad Applicability in Chemistry
- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
- Some New Trends in Chemical Graph Theory
- (2008) Ramón García-Domenech et al. CHEMICAL REVIEWS
- Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
- (2008) Noel M O'Boyle et al. Chemistry Central Journal
- Computational prediction of small-molecule catalysts
- (2008) K. N. Houk et al. NATURE
- Crystal structure prediction from first principles
- (2008) Scott M. Woodley et al. NATURE MATERIALS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now