Related references
Note: Only part of the references are listed.Reactivity of α,ω-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach
Luis P. Viegas et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
H migration in peroxy radicals under atmospheric conditions
Luc Vereecken et al.
ATMOSPHERIC CHEMISTRY AND PHYSICS (2020)
Importance of isomerization reactions for OH radical regeneration from the photo-oxidation of isoprene investigated in the atmospheric simulation chamber SAPHIR
Anna Novelli et al.
ATMOSPHERIC CHEMISTRY AND PHYSICS (2020)
Multiconformer transition state theory rate constants for the reaction between OH and α,ω-dimethoxyfluoropolyethers
Luis P. Viegas
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2019)
Conformator: A Novel Method for the Generation of Conformer Ensembles
Nils-Ole Friedrich et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Theoretical determination of the OH-initiated oxidation rate constants of α,ω-dialkoxyfluoropolyethers
Luis P. Viegas
THEORETICAL CHEMISTRY ACCOUNTS (2019)
Bayesian optimization for conformer generation
Lucian Chan et al.
JOURNAL OF CHEMINFORMATICS (2019)
Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion
Lili Xing et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7-177.5 K): experimental and theoretical study
Antonio J. Ocana et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
A sobering assessment of small-molecule force field methods for low energy conformer predictions
Ilana Y. Kanal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry
L. Vereecken et al.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (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)
Exploring the Reactivity of Hydrofluoropolyethers toward OH through a Cost-Effective Protocol for Calculating Multiconformer Transition State Theory Rate Constants
Luis P. Viegas
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Assessment of model chemistries for hydrofluoropolyethers: A DFT/M08-HX benchmark study
Luis P. Viegas
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2017)
Conformation Generation: The State of the Art
Paul C. D. Hawkins
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Variational transition state theory: theoretical framework and recent developments
Junwei Lucas Bao et al.
CHEMICAL SOCIETY REVIEWS (2017)
AbInitio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy
GiovanniMaria Piccini et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Rapid Hydrogen Shift Scrambling in Hydroperoxy-Substituted Organic Peroxy Radicals
Solvejg Jorgensen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Cost-Effective Implementation of Multiconformer Transition State Theory for Peroxy Radical Hydrogen Shift Reactions
Kristian H. Moller et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O
Junwei Lucas Bao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Atmospheric Chemistry of Oxygenated Volatile Organic Compounds: Impacts on Air Quality and Climate
A. Mellouki et al.
CHEMICAL REVIEWS (2015)
Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
Luc Vereecken et al.
CHEMICAL REVIEWS (2015)
Computational Study of Hydrogen Shifts and Ring-Opening Mechanisms in α-Pinene Ozonolysis Products
Theo Kurten et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Strong Negative Temperature Dependence of the Simplest Criegee Intermediate CH2OO Reaction with Water Dimer
Mica C. Smith et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
A Short Account of RRKM Theory of Unimolecular Reactions and of Marcus Theory of Electron Transfer in a Historical Perspective
Francesco Di Giacomo
JOURNAL OF CHEMICAL EDUCATION (2015)
Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study
Ruben Meana-Paneda et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets
Frank Jensen
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Mechanism, kinetics and atmospheric fate of CF3CH=CH2, CF3CF=CH2, and CF3CF=CF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods
M. Balaganesh et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2014)
The Formation of Highly Oxidized Multifunctional Products in the Ozonolysis of Cyclohexene
Matti P. Rissanen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Tropospheric degradation of 2,2,2 trifluoroethyl butyrate: Kinetic study of their reactions with OH radicals and Cl atoms at 298 K
Maria B. Blanco et al.
CHEMICAL PHYSICS LETTERS (2013)
MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential
Jingjing Zheng et al.
COMPUTER PHYSICS COMMUNICATIONS (2013)
Polarization consistent basis sets. VIII. The transition metals Sc-Zn
Frank Jensen
JOURNAL OF CHEMICAL PHYSICS (2013)
Reaction of Dimethyl Ether with Hydroxyl Radicals: Kinetic Isotope Effect and Prereactive Complex Formation
Cornelie Baensch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: a computational methodology study
Jonas Elm et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)
Ponnadurai Ramasami et al.
PURE AND APPLIED CHEMISTRY (2013)
Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal+HO2 reactions
Jingjing Zheng et al.
CHEMICAL SCIENCE (2013)
Atmospheric chemistry of CF3CH2OCH3: Reaction with chlorine atoms and OH radicals, kinetics, degradation mechanism and global warming potential
Freja From Osterstrom et al.
CHEMICAL PHYSICS LETTERS (2012)
Theoretical studies of atmospheric reaction mechanisms in the troposphere
Luc Vereecken et al.
CHEMICAL SOCIETY REVIEWS (2012)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
Jingjing Zheng et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol plus OH reactions
Jingjing Zheng et al.
FARADAY DISCUSSIONS (2012)
Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study
Alexander Perez de la Luz et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Influence of the methylation degree on the rate constants of the •OH addition to alkenes and its temperature dependence
Romina Castaneda-Arriaga et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Freely Available Conformer Generation Methods: How Good Are They?
Jean-Paul Ebejer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr
Frank Jensen
JOURNAL OF CHEMICAL PHYSICS (2012)
Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical
Tao Yu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharnnonicity
Xuefei Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Atmospheric hydrocarbon activation by the hydroxyl radical: a simple yet accurate computational protocol for calculating rate coefficients
Alban S. Petit et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
An Environmentally Friendly Class of Fluoropolyether: α,ω-Dialkoxyfluoropolyethers
Menghua Wu et al.
APPLIED SCIENCES-BASEL (2012)
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants
I. M. Alecu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
Raphael F. Ribeiro et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Radiative efficiencies and global warming potentials using theoretically determined absorption cross-sections for several hydrofluoroethers (HFEs) and hydrofluoropolyethers (HFPEs)
Ivan Bravo et al.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2011)
Impact of tunneling on hydrogen-migration of the n-propylperoxy radical
Feng Zhang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
On the possible catalytic role of a single water molecule in the acetone plus OH gas phase reaction: a theoretical pseudo-second-order kinetics study
Cristina Iuga et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
Tao Yu et al.
CHEMICAL SCIENCE (2011)
Confab - Systematic generation of diverse low-energy conformers
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
How Different Are Two Chemical Structures?
J. M. C. Marques et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions
Ruben Meana-Paneda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Can a Single Water Molecule Really Catalyze the Acetaldehyde plus OH Reaction in Tropospheric Conditions?
Cristina Iuga et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Energy Transfer in Master Equation Simulations: A New Approach
John R. Barker
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2009)
OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study
Claudia Zavala-Oseguera et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Numerical solution methods for large, difficult kinetic master equations
Terry J. Frankcombe et al.
THEORETICAL CHEMISTRY ACCOUNTS (2009)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
How accurate are approximate methods for evaluating partition functions for hindered internal rotations?
Ching Yeh Lin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Pronounced non-Arrhenius behaviour of hydrogen-abstractions from toluene and derivatives by phthalimide-N-oxyl radicals: a theoretical study
Ive Hermans et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
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
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Polarization consistent basis sets. 4: The elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar
Frank Jensen
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Radical hydrogen bonding:: Origin of stability of radical-molecule complexes
Heriberto Hernandez-Soto et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Symmetry numbers and chemical reaction rates
Antonio Fernandez-Ramos et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
The gas-phase reaction between O3 and HO radical:: A theoretical study
Alex Mansergas et al.
CHEMPHYSCHEM (2007)
Environmental risk assessment of hydrofluoropolyethers (HFPEs)
Wen-Tien Tsai
JOURNAL OF HAZARDOUS MATERIALS (2007)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Modeling the kinetics of bimolecular reactions
Antonio Fernandez-Ramos et al.
CHEMICAL REVIEWS (2006)
Master equation methods in gas phase chemical kinetics
James A. Miller et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Kinetics and mechanism of the β-alanine plus OH gas phase reaction:: A quantum mechanical approach
A Cruz-Torres et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Tunneling in the reaction of acetone with OH
F Caralp et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Hydrogen abstraction from dimethyl ether (DME) and dimethyl sulfide (DMS) by OH radical: a computational study
AM El-Nahas et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
Quantum chemical and conventional TST calculations of rate constants for the OH plus alkane reaction
G Bravo-Pérez et al.
CHEMICAL PHYSICS (2005)
Toxicological profile of hydrofluoropolyethers
G Malinverno et al.
REGULATORY TOXICOLOGY AND PHARMACOLOGY (2005)
Physical properties of four α, ω-dimethoxyfluoropolyethers
G Marchionni et al.
JOURNAL OF FLUORINE CHEMISTRY (2005)
Synthesis of α,ω-dimethoxyfluoropolyethers:: reaction mechanism and kinetics
M Avataneo et al.
JOURNAL OF FLUORINE CHEMISTRY (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
A computational study of the atmospheric oxidation of nopinone
PJ Lewis et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Structure-reactivity relationship in ketones plus OH reactions: A quantum mechanical and TST approach
JR Alvarez-Idaboy et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Atmospheric chemistry of CH3O(CF2CF2O)nCH3 (n=1-3):: Kinetics and mechanism of oxidation initiated by Cl atoms and OH radicals, IR spectra, and global warmin potentials
MPS Andersen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Polarization consistent basis sets. V. The elements Si-Cl
F Jensen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The comparison of thermal stability of some hydrofluoroethers and hydrofluoropolyethers
G Marchionni et al.
JOURNAL OF FLUORINE CHEMISTRY (2004)
Spectroscopic behaviour, bond properties and charge distribution in methoxy groups in hydrofluoroethers:: the effect of neighbouring CF2 group
S Radice et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
Master equation analysis of pressure-dependent atmospheric reactions
JR Barker et al.
CHEMICAL REVIEWS (2003)
Kinetics of the removal of OH(v=1) and OD(v= 1) by HNO3 and DNO3 from 253 to 383 K
DC McCabe et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
The 1,5-H-shift in 1-butoxy: A case study in the rigorous implementation of transition state theory for a multirotamer system
L Vereecken et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Reaction of hydroxyl radical with acetone. 2. Products and reaction mechanism
RK Talukdar et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Dual-level direct dynamics studies for the reactions of CH3OCH3 and CF3OCH3 with the OH radical
JY Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Rate constants estimation for the reaction of hydrofluorocarbons and hydrofluoroethers with OH radicals
S Urata et al.
CHEMICAL PHYSICS LETTERS (2003)
Theoretical study of the initial reaction between OH and isoprene in tropospheric conditions
M Francisco-Marquez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Kinetics and mechanisms of the oxidation of oxygenated organic compounds in the gas phase
A Mellouki et al.
CHEMICAL REVIEWS (2003)
Thermodynamic and other physical properties of several hydrofluoro-compounds
G Marchionni et al.
JOURNAL OF FLUORINE CHEMISTRY (2002)
Rate coefficient and mechanism of the gas phase OH hydrogen abstraction reaction from formic acid: A quantum mechanical approach
A Galano et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Role of hydrogen-bonded intermediates in the bimolecular reactions of the hydroxyl radical
IWM Smith et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Quantum chemical and conventional transition-state theory calculations of rate constants for the NO3 plus alkane reaction
G Bravo-Pérez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Gas phase reactions of C-1-C-4 alcohols with the OH radical: A quantum mechanical approach
A Galano et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Theoretical study of hydrogen abstraction from dimethyl ether and methyl tert-butyl ether by hydroxyl radical
F Atadinc et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Polarization consistent basis sets: Principles
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2001)
A quantum chemical and TST study of the OH hydrogen-abstraction reaction from substituted aldehydes: FCHO and ClCHO
N Mora-Diez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Reactions between the OH. radical and oxygen-containing atmospheric pollutants:: a theoretical description
A Bottoni et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Evidence for substantial variations of atmospheric hydroxyl radicals in the past two decades
RG Prinn et al.
SCIENCE (2001)
Multiple-well, multiple-path unimolecular reaction systems. I. MultiWell computer program suite
JR Barker
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2001)
On the importance of prereactive complexes in molecule-radical reactions: Hydrogen abstraction from aldehydes by OH
JR Alvarez-Idaboy et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Improved algorithm for corner-cutting tunneling calculations
A Fernandez-Ramos et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A quantum chemical and classical transition state theory explanation of negative activation energies in OH addition to substituted ethenes
JR Alvarez-Idaboy et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
The potential of hydrofluoroethers to replace CFCs, HCFCs and PFCs
A Sekiya et al.
JOURNAL OF FLUORINE CHEMISTRY (2000)
Share Paper
