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Variations of energy and temperature versus the AIMD simulation time ...
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Fig. S4. Ab initio molecular dynami…
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(a) Energy and temperature fluct…
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(a) Energy and temperature fluctuations during AIMD s…
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Variation of the total potential energy in the AI…
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System temperature and energy of AIMD simulation as a function of time ...
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Temperature fluctuation about 300 K using an AIMD simulatio…
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Temperature fluctuation about 30…
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The AIMD simulation result…
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The total energy as a function of the AIMD simul…
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AIMD simulation of the variation of bond length with time for ...
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AIMD simulation of the variation of bond length with time for ...
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Total energy fluctuation with time during the AIMD simulation at 1000 K ...
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a) Geometry, b) AIMD simulation as a function of temperature and total ...
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FIG. S1. (a) Evolution of total energy versus simulation time in AIMD ...
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a-d The fluctuation for energy and temperat…
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a-d The fluctuation for energy and temperature during AIMD simulation ...
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Figure S5 Variations of energy and temperature during the AIMD ...
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Variations of temperature and ene…
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Variations of temperature and energy of against the time fo…
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(a) Evolution of total energy versus simulation time in AIMD for bulk ...
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Energy per atom as a function of time from AI…
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RMSD time series to the initial optimized st…
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AIMD simulation results. Time evolution of molecul…
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Total energy fluctuation of AIMD simulation of V Bi , V Co and V S ...
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Fluctuation of temperature during AIMD simulations …
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Total energy fluctuation of AIMD simulation of V Bi , V …
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Atomic scale investigation on molecular dynamics b…
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The temperature fluctuation with the AIMD step size at 300 K ...
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The temperature fluctuation with the AIM…
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The temperature fluctuation with the AIM…
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shows the results of AIMD simulation of the system with standard DFT ...
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shows the results of AIMD simulation of the system wi…
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Performance of the AIMD ada…
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(a) AIMD simulation perf…
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