A study of direct and Krylov iterative sparse solver techniques to approach linear scaling of the integration of chemical kinetics with detailed combustion mechanisms
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journal
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May 2014 |
An Analytical Jacobian Approach to Sparse Reaction Kinetics for Computationally Efficient Combustion Modeling with Large Reaction Mechanisms
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July 2012 |
A high efficiency parallel unstructured solver dedicated to internal combustion engine simulation
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June 2011 |
Redesigning combustion modeling algorithms for the Graphics Processing Unit (GPU): Chemical kinetic rate evaluation and ordinary differential equation integration
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May 2011 |
An accelerated multi-zone model for engine cycle simulation of homogeneous charge compression ignition combustion
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June 2013 |
Faster solvers for large kinetic mechanisms using adaptive preconditioners
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January 2015 |
Modeling Fuel and EGR Effects under Conventional and Low Temperature Combustion Conditions
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journal
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November 2013 |
Comparative Study of Diesel Oil and Biodiesel Spray Combustion Based on Detailed Chemical Mechanisms
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November 2013 |
Assessing LES models based on tabulated chemistry for the simulation of Diesel spray combustion
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February 2014 |
Modelling and speciation of nitrogen oxides in engines
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journal
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January 2013 |
Simulating Flame Lift-Off Characteristics of Diesel and Biodiesel Fuels Using Detailed Chemical-Kinetic Mechanisms and Large Eddy Simulation Turbulence Model
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August 2012 |
Directions in internal combustion engine research
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January 2013 |
Evaluation of models for the low temperature combustion of alkanes through interpretation of pressure–temperature ignition diagrams
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January 2006 |
Accurate and Efficient Method for Predicting Thermochemistry of Polycyclic Aromatic Hydrocarbons − Bond-Centered Group Additivity
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September 2004 |
Prompt NO formation in flames: The influence of NCN thermochemistry
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January 2013 |
Ignition delay times of methyl oleate and methyl linoleate behind reflected shock waves
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January 2013 |
Recombination of Allyl Radicals in the High Temperature Fall-Off Regime
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May 2013 |
Chemical kinetic modeling of hydrocarbon combustion
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January 1984 |
A Hierarchical and Comparative Kinetic Modeling Study of C 1 − C 2 Hydrocarbon and Oxygenated Fuels : KINETIC STUDY OF C
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August 2013 |
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited †
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November 2004 |
Active Thermochemical Tables: thermochemistry for the 21st century
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January 2005 |
Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO 2 †
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June 2006 |
Heats of Formation of C 6 H 5 • , C 6 H 5 + , and C 6 H 5 NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis
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December 2010 |
Active Thermochemical Tables: Water and Water Dimer
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May 2013 |
Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values
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November 2013 |
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry
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February 2015 |
Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
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journal
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January 2014 |
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
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October 2006 |
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
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journal
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March 2008 |
Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental R e Structures
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journal
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September 2010 |
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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January 2012 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Database of Small Molecule Thermochemistry for Combustion
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journal
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August 2012 |
HEAT: High accuracy extrapolated ab initio thermochemistry
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journal
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December 2004 |
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
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journal
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August 2006 |
Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
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journal
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February 2009 |
New accurate reference energies for the G2/97 test set
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journal
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April 2012 |
Explicitly correlated W n theory: W1-F12 and W2-F12
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journal
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March 2012 |
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
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journal
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June 1993 |
Gaussian‐1 theory: A general procedure for prediction of molecular energies
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journal
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May 1989 |
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds
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journal
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June 1991 |
A modification of the Gaussian‐2 approach using density functional theory
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journal
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August 1995 |
Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation
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journal
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May 1997 |
Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies
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journal
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September 1995 |
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
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journal
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July 2007 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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journal
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January 2011 |
Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule
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journal
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June 2007 |
Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?
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journal
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January 2013 |
Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo
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journal
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May 2017 |
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
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journal
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February 2012 |
The coupled‐cluster single, double, triple, and quadruple excitation method
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journal
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September 1992 |
Approximate treatment of higher excitations in coupled-cluster theory
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journal
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December 2005 |
Higher excitations in coupled-cluster theory
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journal
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August 2001 |
Simplified CCSD(T)-F12 methods: Theory and benchmarks
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journal
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February 2009 |
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
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journal
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February 2008 |
The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work
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journal
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January 2005 |
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model
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journal
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June 2008 |
An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies
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journal
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August 2013 |
The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
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journal
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December 2014 |
Coupled-cluster methods including noniterative corrections for quadruple excitations
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journal
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August 2005 |
Perturbative triples corrections in state-specific multireference coupled cluster theory
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journal
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February 2010 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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journal
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September 1995 |
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects
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journal
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April 1986 |
New Investigations of the A2Δ-X2Π Band System in the CH Radical and a New Reduction of the Vibration-Rotation Spectrum of CH from the ATMOS Spectra
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journal
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April 1995 |
Molecular Spectra and Molecular Structure
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book
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January 1979 |
A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH 4 ): determination of the appearance energy of methylium from methane with unprecedented precision and the resulting impact on the bond dissociation energies of CH 4 and CH 4 +
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journal
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January 2017 |
Laboratory detection of the C3N an C4H free radicals
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journal
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December 1983 |
Slow electron velocity-map imaging spectroscopy of the C4H− and C4D− anions
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journal
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October 2007 |
Vibrational energy levels for CH4 from an ab initio potential
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journal
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March 2001 |
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
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journal
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March 1997 |
An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3
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journal
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December 2008 |
Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF 3 X, X = nil, H, Cl, Br, I, CF 3 , CN, and a Probe of G3 Theory
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journal
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December 1998 |
Ionization Energy of Methylene Revisited: Improved Values for the Enthalpy of Formation of CH 2 and the Bond Dissociation Energy of CH 3 via Simultaneous Solution of the Local Thermochemical Network
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journal
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October 1999 |
On the HCN – HNC Energy Difference
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journal
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October 2015 |
Improved accuracy benchmarks of small molecules using correlation consistent basis sets
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journal
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November 2013 |
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
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journal
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July 2011 |
W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol –1 Accuracy
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journal
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April 2015 |
Gaussian-4 theory
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journal
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February 2007 |
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
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journal
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February 1999 |
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies
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journal
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January 2015 |
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals
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journal
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August 2015 |
A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)
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journal
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October 2015 |
Validation of a Database of Formation Enthalpies and of Mid-Level Model Chemistries
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journal
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September 2016 |
A diagnostic for determining the quality of single-reference electron correlation methods
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journal
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April 1989 |
From theoretical reaction dynamics to chemical modeling of combustion
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journal
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January 2017 |