Ab Initio Reactive Computer Aided Molecular Design
|
journal
|
March 2017 |
Finding reaction mechanisms, intuitive or otherwise
|
journal
|
January 2017 |
From theoretical reaction dynamics to chemical modeling of combustion
|
journal
|
January 2017 |
Unraveling Reaction Pathways and Specifying Reaction Kinetics for Complex Systems
|
journal
|
July 2012 |
Heterogeneous Catalysis
|
journal
|
February 2015 |
A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?
|
journal
|
March 2017 |
Catalysts by Design: The Power of Theory
|
journal
|
March 2017 |
Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
|
journal
|
February 2015 |
Challenges and opportunities for molecule-based management of chemical processes
|
journal
|
August 2016 |
New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides
|
journal
|
July 2013 |
Unconventional Peroxy Chemistry in Alcohol Oxidation: The Water Elimination Pathway
|
journal
|
January 2013 |
Aspects of the reaction mechanism of ethane combustion. Conformations of the ethylperoxy radical
|
journal
|
October 1992 |
Iron(III)-catalysed carbonyl–olefin metathesis
|
journal
|
April 2016 |
Studies of the Mechanism and Origins of Enantioselectivity for the Chiral Phosphoric Acid-Catalyzed Stereoselective Spiroketalization Reactions
|
journal
|
December 2015 |
Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
|
journal
|
May 2013 |
Mindless Chemistry
|
journal
|
April 2006 |
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
|
journal
|
August 2015 |
Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical
|
journal
|
December 2011 |
Escaping free-energy minima
|
journal
|
September 2002 |
Discovering chemistry with an ab initio nanoreactor
|
journal
|
November 2014 |
Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
|
journal
|
June 2016 |
Single-ended transition state finding with the growing string method
|
journal
|
January 2015 |
Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method
|
journal
|
February 2017 |
Reliable Transition State Searches Integrated with the Growing String Method
|
journal
|
June 2013 |
Heuristics-Guided Exploration of Reaction Mechanisms
|
journal
|
November 2015 |
Efficient exploration of reaction paths via a freezing string method
|
journal
|
December 2011 |
Growing string method with interpolation and optimization in internal coordinates: Method and examples
|
journal
|
May 2013 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
|
journal
|
December 2000 |
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
|
journal
|
December 2000 |
Transition state geometry prediction using molecular group contributions
|
journal
|
January 2015 |
Optimization of equilibrium geometries and transition structures
|
journal
|
July 1982 |
Using redundant internal coordinates to optimize equilibrium geometries and transition states
|
journal
|
January 1996 |
Vibration Measurement and Monitoring
|
book
|
January 1984 |
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
|
journal
|
August 2012 |
MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential
|
journal
|
August 2013 |
Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
|
journal
|
January 2011 |
Neural Networks for the Prediction of Organic Chemistry Reactions
|
journal
|
October 2016 |
Computational Catalysis Using the Artificial Force Induced Reaction Method
|
journal
|
March 2016 |
Liquid-phase autoxidation of organic compounds at elevated temperatures. 1. The stirred flow reactor technique and analysis of primary products from n-hexadecane autoxidation at 120-180.degree.C
|
journal
|
December 1979 |
Liquid-phase autoxidation of organic compounds at elevated temperatures. 2. Kinetics and mechanisms of the formation of cleavage products in n-hexadecane autoxidation
|
journal
|
April 1981 |
Kinetics of elementary reactions in low-temperature autoignition chemistry
|
journal
|
August 2011 |
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
|
journal
|
June 2016 |
Open Babel: An open chemical toolbox
|
journal
|
October 2011 |
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method
|
journal
|
November 2013 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
|
journal
|
July 2007 |
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
|
journal
|
November 2013 |
The reaction of Criegee intermediates with acids and enols
|
journal
|
January 2017 |
Direct Kinetic Measurements of Criegee Intermediate (CH2OO) Formed by Reaction of CH2I with O2
|
journal
|
January 2012 |
Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH3CHOO
|
journal
|
April 2013 |
Direct measurement of Criegee intermediate (CH2OO) reactions with acetone, acetaldehyde, and hexafluoroacetone
|
journal
|
January 2012 |
Kinetics of the Gas-Phase Reactions of Alcohols, Aldehydes, Carboxylic Acids, and Water with the C13 Stabilized Criegee Intermediate Formed from Ozonolysis of 1-Tetradecene
|
journal
|
June 2001 |
Direct Observation of the Gas-Phase Criegee Intermediate (CH 2 OO)
|
journal
|
September 2008 |
Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate
|
journal
|
November 2003 |
Direct Determination of the Simplest Criegee Intermediate (CH 2 OO) Self Reaction Rate
|
journal
|
June 2014 |
Direct Kinetic Measurements of Reactions between the Simplest Criegee Intermediate CH 2 OO and Alkenes
|
journal
|
March 2014 |
Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones
|
journal
|
January 2013 |
Enols Are Common Intermediates in Hydrocarbon Oxidation
|
journal
|
June 2005 |
Near-threshold H/D exchange in CD3CHO photodissociation
|
journal
|
May 2011 |
Photo-Tautomerization of Acetaldehyde to Vinyl Alcohol: A Potential Route to Tropospheric Acids
|
journal
|
August 2012 |
Molecular hydrogen in the troposphere: Global distribution and budget
|
journal
|
December 1999 |
Gas-Phase Experiments Aimed at Probing the Existence of the Elusive Water Oxide Molecule
|
journal
|
October 1996 |
Nature of the transition structure for oxygen atom transfer from a hydroperoxide. Theoretical comparison between water oxide and ammonia oxide
|
journal
|
July 1991 |
Ether Oxides: A New Class of Stable Ylides? A Theoretical Study of Methanol Oxide and Dimethyl Ether Oxide
|
journal
|
February 1998 |
Theoretical study of the reactions of Criegee intermediates with ozone, alkylhydroperoxides, and carbon monoxide
|
journal
|
January 2015 |
A theoretical model for the orientation of carbene insertion into saturated hydrocarbons and the origin of the activation barrier
|
journal
|
November 1993 |
Ab Initio and Direct Dynamics Studies of the Reaction of Singlet Methylene with Acetylene and the Lifetime of the Cyclopropene Complex
|
journal
|
February 2005 |
Time-dependent master equation simulation of complex elementary reactions in combustion: Application to the reaction of 1CH2 with C2H2 from 300–2000 K
|
journal
|
September 2001 |
Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors
|
journal
|
March 2009 |
Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals
|
journal
|
May 2006 |
Phototautomerization of Acetaldehyde to Vinyl Alcohol: A Primary Process in UV-Irradiated Acetaldehyde from 295 to 335 nm
|
journal
|
November 2012 |
Unimolecular decay strongly limits the atmospheric impact of Criegee intermediates
|
journal
|
January 2017 |
Theoretical studies of atmospheric reaction mechanisms in the troposphere
|
journal
|
January 2012 |
Tropospheric OH and HO2 radicals: field measurements and model comparisons
|
journal
|
January 2012 |
Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol + OH + O 2 Reaction Mechanism
|
journal
|
May 2014 |
Estimating the atmospheric concentration of Criegee intermediates and their possible interference in a FAGE-LIF instrument
|
journal
|
January 2017 |
Atmospheric Chemistry of Acetylacetone
|
journal
|
September 2008 |
Ridge method for finding saddle points on potential energy surfaces
|
journal
|
April 1993 |