(Q46586249)

English

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

scientific article published in October 2006

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scholarly article

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases (English)

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

object named as

Edina Rosta

2

0 references

3

object named as

Arieh Warshel

1 reference

23 December 2017

author name string

Gongyi Hong

1

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

language of work or name

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publication date

1 October 2006

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

Journal of Physical Chemistry B

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23 December 2017

http://europepmc.org/abstract/MED/17004821

110

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

19570-19574

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

39

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1 reference

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Chemical and Electrochemical Electron-Transfer Theory

1 reference

11 October 2022

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Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0625199

Direct Brønsted analysis of the restoration of activity to a mutant enzyme by exogenous amines

1 reference

11 October 2022

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Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

1 reference

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Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress

1 reference

11 October 2022

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Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

11 October 2022

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Adiabatic theory of outer sphere electron-transfer reactions in solution

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0625199

Linear free energy relationships in the intrinsic and GTPase activating protein-stimulated guanosine 5'-triphosphate hydrolysis of p21ras.

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0625199

Quantitative analysis of structure–activity relationships in engineered proteins by linear free-energy relationships

1 reference

11 October 2022

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Valence Bond Diagrams and Chemical Reactivity

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0625199

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

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0625199

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0625199

Identifiers

10.1021/JP0625199

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

1 reference

23 December 2017

http://europepmc.org/abstract/MED/17004821

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