Related references
Note: Only part of the references are listed.Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods
Sebastian Dohm et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
SciPy 1.0: fundamental algorithms for scientific computing in Python
Pauli Virtanen et al.
NATURE METHODS (2020)
Automated in Silico Design of Homogeneous Catalysts
Marco Foscato et al.
ACS CATALYSIS (2020)
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Philipp Pracht et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
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
Chung Whan Lee et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Bayesian optimization for conformer generation
Lucian Chan et al.
JOURNAL OF CHEMINFORMATICS (2019)
Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry
Dmitrij Rappoport 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)
Methods for exploring reaction space in molecular systems
Amanda L. Dewyer et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
Trevor A. Hamlin et al.
CHEMPHYSCHEM (2018)
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals
David Ferro-Costas et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Efficient prediction of reaction paths through molecular graph and reaction network analysis
Yeonjoon Kim et al.
CHEMICAL SCIENCE (2018)
AARON: An Automated Reaction Optimizer for New Catalysts
Yanfei Guan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Computational Chemistry: The Fate of Current Methods and Future Challenges
Stefan Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)
Automated Transition State Search and Its Application to Diverse Types of Organic Reactions
Leif D. Jacobson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
Satoshi Maeda et al.
CHEMICAL RECORD (2016)
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Connie W. Gao et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling
Scott Habershon
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
Sereina Riniker et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
Yury V. Suleimanov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Heuristics-Guided Exploration of Reaction Mechanisms
Maike Bergeler et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Single-Ended Transition State Finding with the Growing String Method
Paul M. Zimmerman
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
Gui-Juan Cheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
An Automated Method to Find Transition States Using Chemical Dynamics Simulations
Emilio Martinez-Nunez
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Computational aspects of hydroformylation
Tamas Kegl
RSC ADVANCES (2015)
Discovering chemistry with an ab initio nanoreactor
Lee-Ping Wang et al.
NATURE CHEMISTRY (2014)
The Houk-List transition states for organocatalytic mechanisms revisited
Alan Armstrong et al.
CHEMICAL SCIENCE (2014)
Applied Hydroformylation
Robert Franke et al.
CHEMICAL REVIEWS (2012)
Freely Available Conformer Generation Methods: How Good Are They?
Jean-Paul Ebejer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation
Satoshi Maeda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Transition metal catalysis by density functional theory and density functional theory/molecular mechanics
W. M. C. Sameera et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
How to Conceptualize Catalytic Cycles? The Energetic Span Model
Sebastian Kozuch et al.
ACCOUNTS OF CHEMICAL RESEARCH (2011)
Efficient exploration of reaction paths via a freezing string method
Andrew Behn et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Confab - Systematic generation of diverse low-energy conformers
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations
Severin T. Schneebeli et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
The carbene reactivity surface: A classification
Jean-Luc Mieusset et al.
JOURNAL OF ORGANIC CHEMISTRY (2008)
QRC: a rapid method for connecting transition structures to reactants in the computational analysis of organic reactivity
JM Goodman et al.
TETRAHEDRON LETTERS (2003)
DFT study of the ethylene hydroformylation catalytic cycle employing a HRh(PH3)2(CO) model catalyst
SA Decker et al.
ORGANOMETALLICS (2001)
Share Paper
