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Keyword [Ab initio molecular dynamics]
Result: 61 - 80 | Page: 4 of 6
61. Ab-initio Molecular Dynamic Study On The Structure Of Aluminosilicate Glass
62. Ab-initio Molecular Dynamics On Structure And Properties Of Phosphor-aluminosilicate Glass
63. Using Ab Initio Molecular Dynamics To Study The Reaction Process Of CO2 And H2 On Cu（100） Catalytic Surface
64. The Electronic Properties Of Transition-metal Dichalcogenides: 1T-TaS2
65. Study On The Preparation Of Aluminum Nitride By Carbon Thermal Nitriding Of Aluminum Oxide Under Vacuum
66. Theoretical Study Of Ab Initio Molecular Dynamics Simulation Of Tin-based Alloys
67. Basic Theoretical Research On The Microstructure Of Ti-Al-V Alloy
68. I. Investigations on electronic, vibrational, temperature and isotope effects in hydrogen bonded systems. II. Diabatic extensions to quantum wavepacket ab initio molecular dynamics
69. Transition path sampling in organometallic catalysis: Overcoming the rare event problem in ab initio molecular dynamics
70. Phonon conductivity metrics for compact, linked-cage, layered, and filled-cage crystals, using ab initio, molecular dynamics and Boltzmann transport treatments
71. Ab initio molecular dynamics study of ferroelectric phase transitions
72. Ab Initio Molecular Dynamics Study of Nanoscale Heat Transfer and Energy Conversion
73. Conceptual design of a miniature DMFC system and ab-initio molecular dynamics study of reactant adsorption on cathode platinum catalyst
74. Ab initio molecular dynamics study of water dissociation and proton dynamics on rutile and cassiterite surfaces
75. Improving ab initio molecular dynamics of liquid water
76. The hydrogen bond network in liquid water and ice: Static and dynamical dielectric properties via ab-initio molecular dynamics
77. Terascale ab initio molecular dynamics simulations of proton transfer and dissociation processes in chemical and biological systems
78. Ab initio molecular dynamics (AIMD): A new approach for development of accurate potentials
79. Novel theoretical analysis methods and algorithms for classical and ab initio molecular dynamics
80. Investigation of hydrogen bond interactions through the use of force fields and ab initio molecular dynamics simulations
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