Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

(2015) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field

(2015) Saber Naserifar et al.   JOURNAL OF MEMBRANE SCIENCE

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

(2015) Cai-Chao Ye et al.   Journal of Materials Chemistry A

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

(2014) Andres Jaramillo-Botero et al.   Journal of Chemical Theory and Computation

Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC

(2013) Saber Naserifar et al.   Journal of Physical Chemistry C

Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field

(2013) Saber Naserifar et al.   Journal of Physical Chemistry C

Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

(2012) Hyungjun Kim et al.   Journal of Physical Chemistry Letters

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

(2011) Si-ping Han et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Acid Dissociation Constants of Melamine Derivatives from Density Functional Theory Calculations

(2009) Yun Hee Jang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

(2009) Joanne Budzien et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS