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1

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || The Conceptual Density Functional Theory Perspective of Bonding

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 288 KB

english, 2014

2

Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes

Meunier, Bernard, de Visser, Samuël P., Shaik, Sason

Journal:

Chemical Reviews

Year:

2004

Language:

english

File:

PDF, 779 KB

english, 2004

3

A Conversation on VB vs MO Theory: A Never-Ending Rivalry?

Hoffmann, Roald, Shaik, Sason, Hiberty, Philippe C.

Journal:

Accounts of Chemical Research

Year:

2003

Language:

english

File:

PDF, 54 KB

english, 2003

4

σ−π Energy Separation in Modern Electronic Theory for Ground States of Conjugated Systems †

Jug, Karl, Hiberty, Philippe C., Shaik, Sason

Journal:

Chemical Reviews

Year:

2001

Language:

english

File:

PDF, 323 KB

english, 2001

5

Electron Transfer and Polar Reactions of Cyclizable Anion Radicals: Structural Consequences of Orbital Selection Rules and Chain-Length Constraints

G. Narahari Sastry, Dr. A. Chandrasekhar Reddy, Prof. Dr. Sason Shaik

Journal:

Angewandte Chemie International Edition

Year:

1995

Language:

english

File:

PDF, 379 KB

english, 1995

6

Breathing-orbital valence bond method – a modern valence bond method that includes dynamic correlation

Philippe C. Hiberty, Sason Shaik

Journal:

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

Year:

2002

Language:

english

File:

PDF, 264 KB

english, 2002

7

Charge-shift bonding and its manifestations in chemistry

Shaik, Sason, Danovich, David, Wu, Wei, Hiberty, Philippe C.

Journal:

Nature Chemistry

Year:

2009

Language:

english

File:

PDF, 577 KB

english, 2009

8

Quadruple bonding in C2 and analogous eight-valence electron species

Shaik, Sason, Danovich, David, Wu, Wei, Su, Peifeng, Rzepa, Henry S., Hiberty, Philippe C.

Journal:

Nature Chemistry

Year:

2012

Language:

english

File:

PDF, 700 KB

english, 2012

9

Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model

Kozuch, Sebastian, Lee, Sophia E., Shaik, Sason

Journal:

Organometallics

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

10

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

11

One Molecule, Two Atoms, Three Views, Four Bonds?

Shaik, Sason, Rzepa, Henry S., Hoffmann, Roald

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 869 KB

english, 2013

12

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || The Physical Origin of Covalent Bonding

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 594 KB

english, 2014

13

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || The Role of Recoupled Pair Bonding in Hypervalent Molecules

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 353 KB

english, 2014

14

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Bound Triplet Pairs in the Highest Spin States of Monovalent Metal Clusters

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 394 KB

english, 2014

15

When does electronic delocalization become a driving force of chemical bonding?

Shaik, Sason S., Hiberty, Philippe C., Ohanessian, Gilles, Lefour, Jean Michel

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 1.22 MB

english, 1988

16

On The Nature of the Halogen Bond

Wang, Changwei, Danovich, David, Mo, Yirong, Shaik, Sason

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.34 MB

english, 2014

17

The Periodic-Table - A Universal Icon: Its Birth 150 Years Ago, and Its Popularization Through Literature Art and Music

Shaik, Sason, Alvarez, Santiago, Cremades, Eduard

Journal:

Angewandte Chemie

Year:

2019

Language:

english

File:

PDF, 4.72 MB

english, 2019

18

Valenzbindungsdiagramme – eine Hilfe zum Verständnis chemischer Reaktivität

Sason Shaik, Avital Shurki

Journal:

Angewandte Chemie

Year:

1999

Language:

german

File:

PDF, 848 KB

german, 1999

19

Chameleon States: High-Valent Metal–Oxo Species of Cytochrome P450 and Its Ruthenium Analogue

François Ogliaro, Samüel P. de Visser, John T. Groves, Sason Shaik

Journal:

Angewandte Chemie International Edition

Year:

2001

Language:

english

File:

PDF, 178 KB

english, 2001

20

Calculated and Experimental Spin State of Seleno Cytochrome P450

Yongying Jiang, Santhosh Sivaramakrishnan, Takahiro Hayashi, Shimrit Cohen, Pierre Moënne-Loccoz, Sason Shaik, Paul R. Ortiz de Montellano

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 398 KB

english, 2009

21

Charge-Shift Bonding—A Class of Electron-Pair Bonds That Emerges from Valence Bond Theory and Is Supported by the Electron Localization Function Approach

Sason Shaik, David Danovich, Bernard Silvi, David L. Lauvergnat, Philippe C. Hiberty

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 244 KB

english, 2005

22

ChemInform Abstract: σ—π Energy Separation in Modern Electronic Theory for Ground States of Conjugated Systems

Karl Jug, Philippe Hiberty, Sason Shaik

Journal:

Year:

2001

File:

PDF, 27 KB

2001

23

A practical valence bond method: A configuration interaction method approach with perturbation theoretic facility

Lingchun Song, Wei Wu, Qianer Zhang, Sason Shaik

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 90 KB

english, 2004

24

The Lewis legacy: The chemical bond—A territory and heartland of chemistry

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 227 KB

english, 2007

25

Covalent, ionic and resonating single bonds

Gjergji Sini, Philippe Maitre, Philippe C. Hiberty, Sason S. Shaik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 1.79 MB

english, 1991

26

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

27

New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0

Kumar, Devesh, Hirao, Hajime, de Visser, Sam P., Zheng, Jingjing, Wang, Dongqi, Thiel, Walter, Shaik, Sason

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 184 KB

english, 2005

28

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

Shaik, Sason, Cohen, Shimrit, Wang, Yong, Chen, Hui, Kumar, Devesh, Thiel, Walter

Journal:

Chemical Reviews

Year:

2010

Language:

english

File:

PDF, 7.63 MB

english, 2010

29

What happens to molecules as they react? A valence bond approach to reactivity

Shaik, Sason S.

Journal:

Journal of the American Chemical Society

Year:

1981

Language:

english

File:

PDF, 1.22 MB

english, 1981

30

The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO-Based Theories Begun?

Braïda, Benoît, Derat, Etienne, Humbel, Stéphane, Hiberty, Philippe C., Shaik, Sason

Journal:

Year:

2012

Language:

english

File:

PDF, 123 KB

english, 2012

31

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Kozuch, Sebastian, Shaik, Sason

Journal:

Accounts of Chemical Research

Year:

2011

Language:

english

File:

PDF, 3.98 MB

english, 2011

32

Understanding the Nature of the CH···HC Interactions in Alkanes

Danovich, David, Shaik, Sason, Neese, Frank, Echeverría, Jorge, Aullón, Gabriel, Alvarez, Santiago

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 610 KB

english, 2013

33

What Are the Reasons for the Kinetic Stability of a Mixture of H 2 and O 2 ?

Filatov, Michael, Reckien, Werner, Peyerimhoff, Sigrid D., Shaik, Sason

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 202 KB

english, 2000

34

Is the delocalized .pi. system of benzene a stable electronic system?

Hiberty, Philippe C., Shaik, Sason S., Lefour, Jean Michel, Ohanessian, Gilles

Journal:

Journal of Organic Chemistry

Year:

1985

Language:

english

File:

PDF, 419 KB

english, 1985

35

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

36

Is my chemical universe localized or delocalized? is there a future for chemical concepts?

Journal:

New Journal of Chemistry

Year:

2007

Language:

english

File:

PDF, 1.60 MB

english, 2007

37

Bound Triplet Pairs in the Highest Spin States of Coinage Metal Clusters

Danovich, David, Shaik, Sason

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 2.53 MB

english, 2010

38

Nature of the Fe−O 2 Bonding in Oxy-Myoglobin: Effect of the Protein

Chen, Hui, Ikeda-Saito, Masao, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 498 KB

english, 2008

39

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || The ELF Perspective of chemical bonding

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 835 KB

english, 2014

40

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || The Valence Bond Perspective of the Chemical Bond

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 349 KB

english, 2014

41

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || The NBO View of Chemical Bonding

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 328 KB

english, 2014

42

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || The EDA Perspective of Chemical Bonding

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 589 KB

english, 2014

43

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Bridging Cultures

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 185 KB

english, 2014

44

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Relativity and Chemical Bonding

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 206 KB

english, 2014

45

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Magnetic Properties of Aromatic Compounds and Aromatic Transition States

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 1.23 MB

english, 2014

46

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Hydrogen Bonding

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 279 KB

english, 2014

47

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Chemical Bonding in Transition Metal Compounds

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 823 KB

english, 2014

48

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Chemical Bonding in Solids

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 651 KB

english, 2014

49

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Chemical Bonding of Main-Group Elements

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 150 KB

english, 2014

50

The Chemical Bond (Fundamental Aspects of Chemical Bonding) || Electron-Counting Rules in Cluster Bonding - Polyhedral Boranes, Elemental Boron, and Boron-Rich Solids

Frenking, Gernot, Shaik, Sason

Year:

2014

Language:

english

File:

PDF, 1.16 MB

english, 2014