autodE: Automated Calculation of Reaction Energy Profiles— Application to Organic and Organometallic Reactions
Published 2020 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
autodE: Automated Calculation of Reaction Energy Profiles— Application to Organic and Organometallic Reactions
Authors
Keywords
-
Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2020-10-27
DOI
10.1002/anie.202011941
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods
- (2020) Sebastian Dohm et al. Journal of Chemical Theory and Computation
- SciPy 1.0: fundamental algorithms for scientific computing in Python
- (2020) Pauli Virtanen et al. NATURE METHODS
- Automated in Silico Design of Homogeneous Catalysts
- (2020) Marco Foscato et al. ACS Catalysis
- An unexpected Ireland–Claisen rearrangement cascade during the synthesis of the tricyclic core of Curcusone C: Mechanistic elucidation by trial-and-error and automatic artificial force-induced reaction (AFIR) computations
- (2019) Chung Whan Lee et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Bayesian optimization for conformer generation
- (2019) Lucian Chan et al. Journal of Cheminformatics
- Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry
- (2019) Dmitrij Rappoport et al. Journal of Chemical Theory and Computation
- Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
- (2018) Trevor A. Hamlin et al. CHEMPHYSCHEM
- Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals
- (2018) David Ferro-Costas et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Efficient prediction of reaction paths through molecular graph and reaction network analysis
- (2018) Yeonjoon Kim et al. Chemical Science
- AARON: An Automated Reaction Optimizer for New Catalysts
- (2018) Yanfei Guan 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
- Automated Transition State Search and Its Application to Diverse Types of Organic Reactions
- (2017) Leif D. Jacobson et al. Journal of Chemical Theory and Computation
- Methods for exploring reaction space in molecular systems
- (2017) Amanda L. Dewyer et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
- (2016) Satoshi Maeda et al. CHEMICAL RECORD
- Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
- (2016) Connie W. Gao et al. COMPUTER PHYSICS COMMUNICATIONS
- Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling
- (2016) Scott Habershon Journal of Chemical Theory and Computation
- Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
- (2015) Sereina Riniker et al. Journal of Chemical Information and Modeling
- 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
- Single-ended transition state finding with the growing string method
- (2015) Paul M. Zimmerman JOURNAL OF COMPUTATIONAL CHEMISTRY
- Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
- (2015) Gui-Juan Cheng et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- An automated method to find transition states using chemical dynamics simulations
- (2014) Emilio Martínez-Núñez JOURNAL OF COMPUTATIONAL CHEMISTRY
- Discovering chemistry with an ab initio nanoreactor
- (2014) Lee-Ping Wang et al. Nature Chemistry
- The Houk–List transition states for organocatalytic mechanisms revisited
- (2014) Alan Armstrong et al. Chemical Science
- Applied Hydroformylation
- (2012) Robert Franke et al. CHEMICAL REVIEWS
- Freely Available Conformer Generation Methods: How Good Are They?
- (2012) Jean-Paul Ebejer et al. Journal of Chemical Information and Modeling
- Transition metal catalysis by density functional theory and density functional theory/molecular mechanics
- (2012) W. M. C. Sameera et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Efficient exploration of reaction paths via a freezing string method
- (2011) Andrew Behn et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Confab - Systematic generation of diverse low-energy conformers
- (2011) Noel M O'Boyle et al. Journal of Cheminformatics
- How to Conceptualize Catalytic Cycles? The Energetic Span Model
- (2010) Sebastian Kozuch et al. ACCOUNTS OF CHEMICAL RESEARCH
- Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations
- (2009) Severin T. Schneebeli et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Carbene Reactivity Surface: A Classification†
- (2008) Jean-Luc Mieusset et al. JOURNAL OF ORGANIC CHEMISTRY
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started