Transition state geometry prediction using molecular group contributions.

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Transition state geometry prediction using molecular group contributions.

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2015 nî lūn-bûn

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2015年論文

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Transition state geometry prediction using molecular group contributions.

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Transition state geometry prediction using molecular group contributions.

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Transition state geometry prediction using molecular group contributions.

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P1476

Transition state geometry prediction using molecular group contributions.

@en

P2093

Pierre L Bhoorasingh

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P2860

Open Babel: An open chemical toolbox

Density-functional thermochemistry. III. The role of exact exchange

A growing string method for determining transition states: comparison to the nudged elastic band and string methods

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

THE USE OF CONFIDENCE OR FIDUCIAL LIMITS ILLUSTRATED IN THE CASE OF THE BINOMIAL

Automated discovery of chemically reasonable elementary reaction steps.

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.

Ab initio group contribution method for activation energies of hydrogen abstraction reactions.

Kinetics of α hydrogen abstractions from thiols, sulfides and thiocarbonyl compounds.

Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons - bond-centered group additivity.

P304

32173-32182

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P31

scholarly article

P356

10.1039/C5CP04706D

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P407

English

P433

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

P478

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

P50

Richard H West

P577

2015-10-08T00:00:00Z

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

P698

26446401

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