Concepedia
Fuel · 2021 · 28 citations · 35 references
Boudouard ReactionChemical EngineeringCarbon SequestrationEngineeringCarbonizationGasificationCoke GasificationCatalysisCokingChemistryChemical KineticsWrinkled Carbon Layers
35
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
Ansgar Schäfer, Hans W. Horn, Reinhart Ahlrichs · The Journal of Chemical Physics · 1992 · 9.5K citations
Mathematical Programming, Engineering, Gaussian Basis Sets +20
P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations
Ricardo Andrade, Ernesto G. Birgin, J. M. Martı́nez · Journal of Computational Chemistry · 2009 · 8.9K citations · Full text
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard · The Journal of Physical Chemistry A · 2008 · 2.5K citations
Engineering, Oxidation Resistance, Computational Chemistry +17
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle, Sungwook Hong, Md Mahbubul Islam et al. · npj Computational Materials · 2016 · 2.2K citations · Full text
Engineering, Mechanical Engineering, Material Simulation +18
Perspective on "Density functional thermochemistry. III. The role of exact exchange"
Krishnan Raghavachari · Theoretical Chemistry Accounts · 2000 · 455 citations
Chemical Engineering, Chemical Thermodynamics, Engineering +9