QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole.

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QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole.

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2017 nî lūn-bûn

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2017年の論文

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2017年学术文章

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2017年学术文章

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QM/MM nonadiabatic dynamics si ...... ngements of 1,2,3-thiadiazole.

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QM/MM nonadiabatic dynamics si ...... ngements of 1,2,3-thiadiazole.

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Item

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QM/MM nonadiabatic dynamics si ...... ngements of 1,2,3-thiadiazole.

@en

QM/MM nonadiabatic dynamics si ...... ngements of 1,2,3-thiadiazole.

@nl

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QM/MM nonadiabatic dynamics si ...... ngements of 1,2,3-thiadiazole.

@en

QM/MM nonadiabatic dynamics si ...... ngements of 1,2,3-thiadiazole.

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P1476

QM/MM nonadiabatic dynamics si ...... angements of 1,2,3-thiadiazole

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P2093

Xiang-Yang Liu

http://www.w3.org/2001/XMLSchema#string

Ye-Guang Fang

http://www.w3.org/2001/XMLSchema#string

P2860

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

On the Quantum Correction For Thermodynamic Equilibrium

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

100 Years of the Wolff Rearrangement

Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

Development and testing of a general amber force field

Automatic atom type and bond type perception in molecular mechanical calculations

Thiadiazole: a new family of intercalative photonuclease with electron transfer and radical mechanisms.

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases.

P304

224302

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P31

scholarly article

P356

10.1063/1.4984589

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P407

English

P433

http://www.w3.org/2001/XMLSchema#string

P478

146

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P50

Gang-Long Cui

Wei-Hai Fang

Bin-Bin Xie

P577

2017-06-01T00:00:00Z

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P698

29166059

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