All Stories

  1. Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion
  2. Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study
  3. Development and initial applications of an e-ReaxFF description of Ag nanoclusters
  4. ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature
  5. Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study
  6. ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals
  7. Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics
  8. Structure–Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts
  9. ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
  10. Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF
  11. Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential
  12. Molecular Dynamics Studies of Thermal Accommodation on Carbon Surfaces
  13. BGK and MD Simulations of H2O Supersonic Condensed Jets
  14. Oxidation-assisted ductility of aluminium nanowires
  15. Influence of Hydroxyls on Pd Atom Mobility and Clustering on Rutile TiO2(011)-2 × 1
  16. Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics
  17. A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations
  18. Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations
  19. Development of DSMC Chemistry Models for Nitrogen Collisions Using Accurate Theoretical Calculations
  20. Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy
  21. Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite
  22. Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study
  23. Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds
  24. Peel-and-Stick: Mechanism Study for Efficient Fabrication of Flexible/Transparent Thin-film Electronics
  25. Lithiation induced corrosive fracture in defective carbon nanotubes
  26. Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: a reactive molecular dynamics investigation for plasma medicine
  27. Development of a ReaxFF potential for Pd/O and application to palladium oxide formation
  28. Global optimization of parameters in the reactive force field ReaxFF for SiOH
  29. Reactive Potentials for Advanced Atomistic Simulations
  30. First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface
  31. Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
  32. Investigation of Fluorinated Amides for Solid–Electrolyte Interphase Stabilization in Li–O2 Batteries Using Amide-Based Electrolytes
  33. ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces
  34. Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations
  35. Thermal properties of fluorinated graphene
  36. Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite
  37. Plasma-Induced Destruction of Bacterial Cell Wall Components: A Reactive Molecular Dynamics Simulation
  38. High-Temperature Oxidation of SiC-Based Composite: Rate Constant Calculation from ReaxFF MD Simulations, Part II
  39. Oxidation induced softening in Al nanowires
  40. Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(X, 1A1) in DSMC
  41. Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation
  42. Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects
  43. ReaxFF: A Reactive Force Field for the Simulation of Biomolecules and Proteins.
  44. Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions
  45. Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires
  46. REACTIVE FORCE FIELDS: CONCEPTS OF REAXFF AND APPLICATIONS TO HIGH-ENERGY MATERIALS
  47. Conformational studies of ligand-template assemblies and the consequences for encapsulation of rhodium complexes and hydroformylation catalysis
  48. Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential
  49. Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide
  50. Ab initiobased multiscale modeling of alloy surface segregation
  51. Oxidation of Silicon Carbide by O2and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I
  52. Reactive molecular dynamics study of Mo-based alloys under high-pressure, high-temperature conditions
  53. Analysis of Molecular Dynamics Based Chemistry Models for DSMC Simulation of the Atmosphere of Io
  54. Chemomechanics control of tearing paths in graphene
  55. Variable charge many-body interatomic potentials
  56. Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
  57. Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics
  58. Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations
  59. Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites
  60. Development of a Chemistry Model for DSMC Simulation of the Atmosphere of Io
  61. ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
  62. Development of a chemistry model for DSMC simulation of the atmosphere of Io using molecular dynamics
  63. Tunable nanomechanics of protein disulfide bonds in redox microenvironments
  64. Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field
  65. Influence of surface orientation and defects on early-stage oxidation and ultrathin oxide growth on pure copper
  66. Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses
  67. Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field
  68. Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study
  69. Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study
  70. Molecular dynamics studies to understand the mechanism of heat accommodation in homogeneous condensing flow of carbon dioxide
  71. Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
  72. Atomistic insights into aqueous corrosion of copper
  73. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials
  74. Effect of Formic Acid Addition on Water Cluster Stability and Structure
  75. Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface
  76. The utility of coal molecular models
  77. FFopt: An Automated Molecular Dynamics Force Field Parameter Optimization
  78. Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion
  79. A reactive force field for aqueous-calcium carbonate systems
  80. Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
  81. ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst
  82. Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field
  83. Competing, Coverage-Dependent Decomposition Pathways for C2HySpecies on Nickel (111)
  84. Modeling High Rate Impact Sensitivity of Perfect RDX and HMX Crystals by ReaxFF Reactive Dynamics
  85. Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations
  86. Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
  87. A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia
  88. Reactive forcefield for simulating gold surfaces and nanoparticles
  89. Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment
  90. Development of a Transferable Reactive Force Field for Cobalt
  91. A reactive molecular dynamics simulation of the silica-water interface
  92. Embrittlement of Metal by Solute Segregation-Induced Amorphization
  93. ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion
  94. Modification of Active Sites on YSZ(111) by Yttria Segregation
  95. Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach
  96. Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
  97. Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations
  98. Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers
  99. Molecular dynamics simulations of stability of metal–organic frameworks against H2O using the ReaxFF reactive force field
  100. Analysis of Thermal Transport in Zinc Oxide Nanowires Using Molecular-Dynamics Simulations With the ReaxFF Reactive Force-Field
  101. Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces
  102. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures
  103. Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface
  104. Using Ionic Liquids in Selective Hydrocarbon Conversion Processes
  105. Self-Assembly of SbCl3 and 1,4-Dioxane: Cubic Structure Connected by Very Weak Bonds
  106. The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOxCatalyst
  107. Parametrization of a reactive force field for aluminum hydride
  108. Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field
  109. Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field
  110. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
  111. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field
  112. Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel
  113. High-pressure melting curve of hydrogen
  114. ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems
  115. Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model
  116. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)
  117. Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field
  118. Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts
  119. Modeling the sorption dynamics of NaH using a reactive force field
  120. ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia
  121. A reactive force field (ReaxFF) for zinc oxide
  122. Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets
  123. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
  124. Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals
  125. Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation
  126. Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors
  127. Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field
  128. Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field
  129. Quantization of crack speeds in dynamic fracture of silicon: Multiparadigm ReaxFF modeling
  130. Enhanced Power Stability for Proton Conducting Solid Oxides Fuel Cells
  131. Mechanical properties of connected carbon nanorings via molecular dynamics simulation
  132. Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide
  133. Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF
  134. Thermal decomposition of RDX from reactive molecular dynamics
  135. Formation of water at a Pt(111) surface: A study using the reactive force field (ReaxFF)
  136. Multi-paradigm multi-scale modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field
  137. Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
  138. Degradation of 5α-cholestane into dimethylperhydrophenanthrenes: an experimental and theoretical study
  139. REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS
  140. DEVELOPING FIRST-PRINCIPLES REACTIVE FORCE FIELDS AND DENSIFICATION PROCESS FOR Y-DOPED BaZrO3 PROTON-CONDUCTING CERAMICS
  141. Adhesion and nonwetting-wetting transition in the Al / α − Al 2 O 3 interface
  142. Computational chemical investigation into isorenieratene cyclisation
  143. Linearly concatenated cyclobutane lipids form a dense bacterial membrane
  144. Xanthones—novel aromatic oxygen-containing compounds in crude oils
  145. Original ReaxFF description
  146. A computational chemical study of penetration and displacement of water films near mineral surfaces
  147. Molecular dynamics investigation into the adsorption of organic compounds on kaolinite surfaces
  148. Inadequate separation of saturate and monoaromatic hydrocarbons in crude oils and rock extracts by alumina column chromatography
  149. The effects of conformational constraints on aspartic acid racemization
  150. Application of molecular dynamics calculations in the prediction of dynamical molecular properties
  151. Comparison of calculated equilibrium mixtures of alkylnaphthalenes and alkylphenanthrenes with experimental and sedimentary data; the importance of entropy calculations
  152. Ring-shift isomerization of sym-octahydrophenanthrene into sym-octahydroanthracene. Effects of zeolite catalysts and equilibrium compositions
  153. Novel aspects of the diagenesis of Δ7-5α-sterenes as revealed by a combined molecular mechanics calculations and laboratory simulations approach
  154. Molecular mechanics calculation of the rotational barriers of 2,2′,6-trialkylbiphenyls to explain their GC-elution behaviour
  155. Molecular mechanics force field for tertiary carbocations
  156. Synthesis of Pt clusters in zeolite BEA. Effect of reduction rate on cluster size and location
  157. Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation
  158. Reactive Force Fields: Concepts of ReaxFF
  159. Multiscale-Multiparadigm Modeling and Simulation of Nanometer Scale Systems and Processes for Nanomedical Applications
  160. CHAPTER 4. Application of Computational Methods to Supported Metal–Oxide Catalysis