Baroni_Rare_Events - Computer simulation of thermally...

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Computer simulation of thermally activated processes Stefano Baroni Scuola Internazionale Superiore di Studi Avanzati & DEMOCRITOS National Simulation Center Trieste - Italy Summer school on Ab initio molecular dynamics methods in chemistry, MCC-UIUC, 2006
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R P Energy Reaction coordinate R P
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R P Energy Reaction coordinate R P N P N R = e - E P - E R k B T E P E R
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R P N R k R P = N P k P R Energy Reaction coordinate R P N P N R = e - E P - E R k B T E P E R
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R P N R k R P = N P k P R T k R P A e - E T - E R k B T E T Energy Reaction coordinate R P N P N R = e - E P - E R k B T E P E R
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R P N R k R P = N P k P R T k R P A e - E T - E R k B T E T Energy Reaction coordinate R P N P N R = e - E P - E R k B T E P E R A 10 13 sec - 1 T 300 K E ± 1 eV E*
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R P N R k R P = N P k P R T k R P A e - E T - E R k B T E T Energy Reaction coordinate R P N P N R = e - E P - E R k B T E P E R A 10 13 sec - 1 T 300 K E ± 1 eV E* k R P 10 - 4 sec - 1 10 19 MD step - 1
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Examples of thermally activated phenomena include:
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Chemical reactions Examples of thermally activated phenomena include:
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Chemical reactions Diffusion in solids and at surfaces Examples of thermally activated phenomena include:
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Chemical reactions Diffusion in solids and at surfaces Glassy dynamics Examples of thermally activated phenomena include:
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Chemical reactions Diffusion in solids and at surfaces Glassy dynamics Nucleation at first-order phase transitions Examples of thermally activated phenomena include:
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Chemical reactions Diffusion in solids and at surfaces Glassy dynamics Nucleation at first-order phase transitions Relaxation of macroscopic variables Examples of thermally activated phenomena include:
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Chemical reactions Diffusion in solids and at surfaces Glassy dynamics Nucleation at first-order phase transitions Relaxation of macroscopic variables Protein folding Examples of thermally activated phenomena include:
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Chemical reactions Diffusion in solids and at surfaces Glassy dynamics Nucleation at first-order phase transitions Relaxation of macroscopic variables Protein folding ... Examples of thermally activated phenomena include:
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T= E *
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T= E *
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T= E *
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T= 0.1 E *
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T= 0.1 E *
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T= 0.1 E *
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T=0.66 E *
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T=0.66 E *
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T=0.66 E *
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T=0.33 E *
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T=0.33 E *
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T=0.33 E *
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T=0.20 E *
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T=0.20 E *
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T=0.20 E *
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Baroni_Rare_Events - Computer simulation of thermally...

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