Linear Response Function of Bond-Order.

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Linear Response Function of Bond-Order.

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http://www.wikidata.org/entity/Q42234711

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2016 nî lūn-bûn

@nan

2016年の論文

@ja

2016年論文

@yue

2016年論文

@zh-hant

2016年論文

@zh-hk

2016年論文

@zh-mo

2016年論文

@zh-tw

2016年论文

@wuu

2016年论文

@zh

2016年论文

@zh-cn

name

Linear Response Function of Bond-Order.

@en

Linear Response Function of Bond-Order.

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Item

label

Linear Response Function of Bond-Order.

@en

Linear Response Function of Bond-Order.

@nl

prefLabel

Linear Response Function of Bond-Order.

@en

Linear Response Function of Bond-Order.

@nl

P1476

Linear Response Function of Bond-Order.

@en

P2093

Mitsutaka Okumura

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

Nayuta Suzuki

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

Shusuke Yamanaka

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

Yuki Mitsuta

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P2860

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

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

The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives

Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation.

An accurate density functional theory based estimation of pK(a) values of polar residues combined with experimental data: from amino acids to minimal proteins.

Conceptual DFT: chemistry from the linear response function.

Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers.

Variational principles for describing chemical reactions. Reactivity indices based on the external potential.

Theoretical investigation on nearsightedness of finite model and molecular systems based on linear response function analysis.

A reliable and efficient first principles-based method for predicting pKa values. 4. Organic bases.

P31

scholarly article

P356

10.3390/IJMS17111779

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P407

English

P433

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

P478

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

P577

2016-10-25T00:00:00Z

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P698

27792148

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P932

5133780

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