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1

A Different Story of π-DelocalizationThe Distortivity of π-Electrons and Its Chemical Manifestations †

Shaik, Sason, Shurki, Avital, Danovich, David, Hiberty, Philippe C.

Journal:

Chemical Reviews

Year:

2001

Language:

english

File:

PDF, 528 KB

english, 2001

2

Valenzbindungsdiagramme – eine Hilfe zum Verständnis chemischer Reaktivität

Sason Shaik, Avital Shurki

Journal:

Angewandte Chemie

Year:

1999

Language:

german

File:

PDF, 848 KB

german, 1999

3

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

Tamar Ansbacher, Hemant Kumar Srivastava, Jan M. L. Martin, Avital Shurki

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 135 KB

english, 2010

4

A different story of benzene

Sason Shaik, Avital Shurki, David Danovich, Philippe C. Hiberty

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1.20 MB

english, 1997

5

A Valence Bond Study of the Bonding in First Row Transition Metal Hydride Cations: What Energetic Role Does Covalency Play? †

Galbraith, John Morrison, Shurki, Avital, Shaik, Sason

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 136 KB

english, 2000

6

Valence Bond Diagrams and Chemical Reactivity

Sason Shaik, Avital Shurki

Journal:

Angewandte Chemie International Edition

Year:

1999

Language:

english

File:

PDF, 623 KB

english, 1999

7

Läßt sich die Frage nach der Tendenz des π-Elektronensystems von Benzol zur Abweichung von der D6h-Symmetrie mit Hilfe von Strukturobservablen beantworten?

Avital Shurki, Prof. Sason Shaik

Journal:

Angewandte Chemie

Year:

1997

Language:

german

File:

PDF, 385 KB

german, 1997

8

The Distortive Tendency of Benzene π Electrons: How Is It Related to Structural Observables?

Avital Shurki, Prof. Sason Shaik

Journal:

Angewandte Chemie International Edition

Year:

1997

Language:

english

File:

PDF, 525 KB

english, 1997

9

ChemInform Abstract: Valence Bond Diagrams and Chemical Reactivity

Sason Shaik, Avital Shurki

Journal:

Year:

1999

File:

PDF, 23 KB

1999

10

ChemInform Abstract: A Different Story of π-Delocalization — The Distortivity of π-Electrons and Its Chemical Manifestations

Sason Shaik, Avital Shurki, David Danovich, Philippe C. Hiberty

Journal:

Year:

2001

File:

PDF, 27 KB

2001

11

Aromaticity and antiaromaticity: what role do ionic configurations play in delocalization and induction of magnetic properties?

Avital Shurki, Philippe C. Hiberty, Fokke Dijkstra, Sason Shaik

Journal:

Journal of Physical Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 202 KB

english, 2003

12

Why does the Ras switch “break” by oncogenic mutations?

Avital Shurki, Arieh Warshel

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2004

Language:

english

File:

PDF, 595 KB

english, 2004

13

The structure of G117H mutant of butyrylcholinesterase: Nerve agents scavenger

Moshe Amitay, Avital Shurki

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2009

Language:

english

File:

PDF, 181 KB

english, 2009

14

Hydrolysis of organophosphate compounds by mutant butyrylcholinesterase: A story of two histidines

Moshe Amitay, Avital Shurki

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2011

Language:

english

File:

PDF, 267 KB

english, 2011

15

Valence Bond – Rebirth of the Phoenix or Relic from the Stone Age

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 175 KB

english, 2006

16

Comparison of amine-induced cyclization of 6-chloro-1-hexynylphosphonate and isobutyl 7-chlorohept-2-ynoate

Hemant Kumar Srivastava, Abed Al Aziz Quntar, Abdulatif Azab, Morris Srebnik, Avital Shurki

Journal:

Year:

2009

Language:

english

File:

PDF, 326 KB

english, 2009

17

The perfectly resonating state: a chemical model for the transition state

Avital Shurki, Sason Shaik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 893 KB

english, 1998

18

Charge-Shift Bonding in Group IVB Halides: A Valence Bond Study of MH 3 −Cl (M = C, Si, Ge, Sn, Pb) Molecules [ J. Am. Chem. Soc. 1999 , 121 , 822].

Shurki, Avital, Hiberty, Philippe C., Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 11 KB

english, 1999

19

Why Does Benzene Possess a D6h Symmetry? A Quasiclassical State Approach for Probing .pi.-Bonding and Delocalization Energies

Hiberty, Philippe C., Danovich, David, Shurki, Avital, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 1.23 MB

english, 1995

20

[Methods in Enzymology] Energetics of Biological Macromolecules, Part E Volume 380 || Electrostatic Basis for Bioenergetics

Year:

2004

Language:

english

File:

PDF, 620 KB

english, 2004

21

Copper-chaperones with dicoordinated Cu(I)-Unique protection mechanism

Ansbacher, Tamar, Chourasia, Mukesh, Shurki, Avital

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2013

Language:

english

File:

PDF, 1010 KB

english, 2013

22

Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization

Štrajbl, Marek, Shurki, Avital, Kato, Mitsunori, Warshel, Arieh

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 225 KB

english, 2003

23

Charge-Shift Bonding in Group IVB Halides: A Valence Bond Study of MH 3 −Cl (M = C, Si, Ge, Sn, Pb) Molecules

Shurki, Avital, Hiberty, Philippe C., Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 192 KB

english, 1999

24

A VB/MM View of the Identity S N 2 Valence-Bond State Correlation Diagram in Aqueous Solution †

Sharir-Ivry, Avital, Shurki, Avital

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 100 KB

english, 2008

25

Hybrid ab initio VB/MM Method − A Valence Bond Ride through Classical Landscapes

Shurki, Avital, Crown, Hadar A.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 87 KB

english, 2005

26

Chiral Self-Assembled Monolayers

Muskal, Nechama, Turyan, Iva, Shurky, Avital, Mandler, Daniel

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 300 KB

english, 1995

27

Density Embedded VB/MM: A Hybrid ab Initio VB/MM with Electrostatic Embedding

Sharir-Ivry, Avital, Crown, Hadar A., Wu, Wei, Shurki, Avital

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 114 KB

english, 2008

28

VB/MMThe Validity of the Underlying Approximations

Sharir-Ivry, Avital, Shurki, Avital

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 487 KB

english, 2008

29

What Is the Role of the Helical Domain of Gs α in the GTPase Reaction? †

Shnerb, Tamar, Lin, Naama, Shurki, Avital

Journal:

Year:

2007

Language:

english

File:

PDF, 278 KB

english, 2007

30

Using Valence Bond Theory to Understand Electronic Excited States: Application to the Hidden Excited State (2 1 A g ) of C 2 n H 2 n +2 ( n = 2−14) Polyenes

Wu, Wei, Danovich, David, Shurki, Avital, Shaik, Sason

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 226 KB

english, 2000

31

VB/MM Protein Landscapes: A Study of the S N 2 Reaction in Haloalkane Dehalogenase †

Sharir-Ivry, Avital, Shnerb, Tamar, Štrajbl, Marek, Shurki, Avital

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 107 KB

english, 2010

32

Origins of the Exalted b 2u Frequency in the First Excited State of Benzene

Shaik, Sason, Shurki, Avital, Danovich, David, Hiberty, Philippe C.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 313 KB

english, 1996

33

Predicting the Coordination Number within Copper Chaperones: Atox1 as Case Study

Ansbacher, Tamar, Shurki, Avital

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 762 KB

english, 2012

34

Formation of Diethyl 2-Amino-1-cyclopentenylphosphonates: A Simple Synthesis with a Unique Mechanism

Al Quntar, Abed Al Aziz, Srivastava, Hemant Kumar, Srebnik, Morris, Melman, Artem, Ta-Shma, Rachel, Shurki, Avital

Journal:

Journal of Organic Chemistry

Year:

2007

Language:

english

File:

PDF, 120 KB

english, 2007

35

Calculation of transition dipole moment in fluorescent proteins—towards efficient energy transfer

Ansbacher, Tamar, Srivastava, Hemant Kumar, Stein, Tamar, Baer, Roi, Merkx, Maarten, Shurki, Avital

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.73 MB

english, 2012

36

How valence bond theory can help you understand your (bio)chemical reaction

Shurki, Avital, Derat, Etienne, Barrozo, Alexandre, Kamerlin, Shina Caroline Lynn

Journal:

Chemical Society Reviews

Year:

2015

Language:

english

File:

PDF, 3.21 MB

english, 2015

37

Valence Bond-Based Hybrid Quantum Mechanics Molecular Mechanics Approaches and Proper Inclusion of the Effect of the Surroundings

Shurki, Avital, Sharir-Ivry, Avital

Journal:

Israel Journal of Chemistry

Year:

2014

Language:

english

File:

PDF, 1023 KB

english, 2014

38

Challenges within the Linear Response Approximation When Studying Enzyme Catalysis and Effects of Mutations

Sharir-Ivry, Avital, Varatharaj, Rajapandian, Shurki, Avital

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.03 MB

english, 2015

39

Valence Bond and Enzyme Catalysis: A Time To Break Down and a Time To Build Up

Sharir-Ivry, Avital, Varatharaj, Rajapandian, Shurki, Avital

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

40

Aqueous stability of alumina and silica perhydrate hydrogels: experiments and computations

Wolanov, Yitzhak, Shurki, Avital, Prikhodchenko, Petr V., Tripoľskaya, Tatiana A., Novotortsev, Vladimir M., Pedahzur, Rami, Lev, Ovadia

Journal:

Dalton Transactions

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

41

HU-446 and HU-465, Derivatives of the Non-psychoactive Cannabinoid Cannabidiol, Decrease the Activation of Encephalitogenic T Cells

Kozela, Ewa, Haj, Christeene, Hanuš, Lumir, Chourasia, Mukesh, Shurki, Avital, Juknat, Ana, Kaushansky, Nathali, Mechoulam, Raphael, Vogel, Zvi

Journal:

Chemical Biology & Drug Design

Year:

2016

Language:

english

File:

PDF, 1.01 MB

english, 2016

42

Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions

Karach, Itay, Botvinik, Alina, Truhlar, Donald G., Wu, Wei, Shurki, Avital

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 703 KB

english, 2017

43

Sulfur isotopic composition of gas-phase organic sulfur compounds provides insights into the thermal maturation of organic-rich rocks

Amrani, Alon, Oved Rosenberg, Yoav, Meshoulam, Alexander, Said-Ahmad, Ward, Turich, Courtney, Luu, Nathalie, Jacksier, Tracey, Stankiewicz, Artur, Feinstein, Shimon, Shurki, Avital

Journal:

Geochimica et Cosmochimica Acta

Year:

2019

Language:

english

File:

PDF, 62 KB

english, 2019