Prof. Sason Shaik (Sason S. Shaik)

CURRICULUM VITAE  [PDF]

January 2009

1. PERSONAL DETAILS

Name:                         Sason Shaik

Birth:                          1948; Baghdad, Iraq

Immigration:                March 1951 (to Israel)

Military Service:         1965-1968 (IDF)

University Address:     The Institute of Chemistry, The Hebrew university, 91904 Jerusalem, Israel

                                   Tel: 972-2-6585909, FAX: 972-2-6585345

Home Address:           H'namer St 7/3, Jerusalem 96954, Israel

                                   Tel: 972-2- 6782964

2. EDUCATION

B.Sc.:

1968-1972, Bar-Ilan University, Department of Chemistry, summa cum laude.

 

M.Sc.:

1972-4, Chemistry, Adviser: M. Albeck,

Thesis: "Reactions Between Halides of Te(IV) and Unsaturated Hydrocarbons", with excellence.

 

Ph.D.:

1974-1978, University of Washington,

Department of Chemistry. Adviser: N.D.Epiotis,

Thesis: "Spin Inversion in Triplet Reactions".

 

Post Doctoral:

1978-1979, Cornell University, Department of Chemistry. W/Roald Hoffamnn.

 

3. EMPLOYMENT HISTORY

1972-1974:     Teaching Assistant, Bar-Ilan University.

1972-1973:     Teacher, Bar-Ilan University, teaching gifted children.

1974-1978:     Teaching Assistant, The University of Washington.

1979:               Lecturer, Ben-Gurion University

1980-1984:     Senior Lecturer, Ben-Gurion University.

1982:              Senior Lecturer (tenured), Ben-Gurion University

1984-1988:     Associate Professor, Ben-Gurion University.

1984-1985:     Visiting Foreign Scientist, Universite de Paris-Sud

1985:              Visiting Professor, Queen's University

1988:              Professor , Ben-Gurion University

1992-present: Professor, The Hebrew University

 

4. PROFESSIONAL FUNCTIONS

(A) EDITORSHIP AND ADVISORY DUTIES

1983: Guest Editor of the Israel Journal of Chemistry (the Special Issue on "Applications of Theory to Organic and Organometallic Molecules", Part 1 of Vol 23, 1983, jointly with Y.Apeloig).

1992/3: Guest Editor of the Israel Journal of Chemistry (the 1992 Wolf Prize Special Issue, entitled, "Computational Quantum Chemistry-- A Cornerstone of Chemical Research", Parts 3 and 4 of Vol 33, 1993, jointly with Y.Apeloig).

1989- present: Member of the Editorial Board, The Israel Journal of Chemistry.

1994-1996: Member of the International Megalon Chemistry Advisory Board  (MEGALON S.A., Switzerland).

1995-present: Member of the Editorial Board, THEOCHEM.

2001-: Member of the Editorial Board, Journal of Computational Chemistry.

2002-: Member of the Editorial Board, Theoretical Chemistry Accounts.

2005-: Member of the Editorial Board, Journal of Physical Organic Chemistry.

2005-: Member of the Editorial Board, Journal of Inorganic Biochemistry.  

2008-: Member of the International Advisory Board, Wiley Interdisciplinary Reviews.

 

(B) ORGANIZING COMMITTEES OF SYMPOSIA AND MEETINGS

1982: Member of the organizing committee of the Fourth International Symposium on Inorganic Ring Systems (IRIS).

1986: Member of the organizing committee of the Fifth ESOC Conference.

1986: Member of the organizing committee of the Symposium of Molecular Electronics (organized by the Committee of Research and Development in the Ministry of Science and Development).

1994: Member of the organizing committee of the 1994 Italo-Israeli Symposium on Physical Organic Chemistry.

1994: Member of the organizing committee of the 1996 WATOC Symposium.

1997-8: Member of the organizing committee of the 1998 Italo-Israeli Symposium on Physical Organic Chemistry.

1998-9: Member of The International Advisory Board, WATOC’99

1998-2000: Member of The International Advisory Board, ICPOC’ 2000

1997-2007: Organized the Lise Meitner Symposia of the Lise Meitner-Minerva Center for Computational Quantum Chemistry Chemistry (on average every 1.5 year).

2008-9: Member of the Organizing Committee of ESOR 12 (the 12th European Symposium on Organic Reactivity).

2008-9: Member of the Organizing Committee of Malta IV (Science and Education in the Middle East).

 

(C) ACADEMIC ADMINISTRATION

1980-1991: Departmental representative on the Library Committee, Ben-Gurion University (with the exception of 1984 and 1985 : on Sabbatical and a Leave of Absence).

1982-1991: Member of the Departmental Undergraduate Studies Committee, Ben- Gurion University (with the exception of 1984 and 1985 : on Sabbatical and a Leave of Absence).

1989-1991: Academic Adviser to the Unit for the Education of Gifted Children.

1991-present: Council Member, "The Association for Promotion of Research, Literature and Art (founded by Jews from Iraq)".

1992-1995: Member of the Tenure Committee in the Experimental Sciences in the Hebrew University.

1991-2000: Member of the IUPAC Working Party on "Glossary of Terms in Theoretical Organic Chemistry".

1992-4: Member of the IUPAC Working Party on History of Chemistry in Europe.

1996-2000: Member of the Promotion Committee in the Experimental Sciences in the Hebrew University.

1997: Member of the Research Committee in the Experimental Sciences in the Hebrew University.

1997-present: Director of the Lise-Meitner Minerva Center for Computational Quantum Chemistry.

1998-2000: Chairman of the Computing and Communication Committee of the Faculty of Natural Sciences.

1998-2000: Member of the Computing and Communication Authority of The Hebrew University.

2001-: Member of the Institutional Promotion Committee.

2005-: Elected Senator; representative of the faculty of sciences in the Senate.

2007-: Head of the Institutional Selection Committee.

 

5. PLENARY / INVITED LECTURES

A selection of talks is listed below (NOT included ca. 150 departmental seminars):

(1) 1981: An Invited Talk

"On the Origins of the Barrier in SN2 Reactions"

The 47th Israel Chemical Society Meeting

Beer Sheva, Israel.

 

(2) 1983: An Invited Talk

"Conceptualization and Design of New Organic Metals"

Symposium on the Physics of Polymers and Macromolecules

Weizmann Institute of Science, Rehovot, Israel.

 

(3) 1983: An Invited Talk

"Strategic Design of Organic Conductors. Structure of a Prototypical

Molecule"

The 4th Gentner Symposium on Organic Materials with Special

Physical Properties

Ginosar, Israel

 

(4) 1985: An Invited Talk

"SN2 as a Single Electron Transfer Reaction. TS Geometries and their

Relationship to Other Reactivity Features"

190th National ACS Meeting, Chicago, USA.

 

(5) 1985: A Plenary Lecture

"The Relationship Between SN2 and Single Electron Transfer

Stepwise Mechanisms. A Theoretical and Experimental Overview"

Midwest ACS Regional Meeting, Carbondale, Illinois

 

(6) 1985: Invited Series of Lectures (under the auspices of French Chemical Society)

"The Collage of SN2 Reactivity. An Overview"

Universite Paul Sabatier, Toulouse, France.

 

(7) 1986: Invited Series of Lectures

"Chemical Reactivity. An Overview"

University of Alabama, Huntsville, Alabama, USA.

 

(8) 1986: An Invited Talk

"Electronic Delocalization is Not a Driving Force in Organic

Chemistry"

The 52nd Israel Chemical Society Meeting

Ramat Gan, Israel.

 

(9) 1986: Invited Series of Lectures

"Organic Conductors"

Consortium for Materials Development in Space

University of Alabama, Huntsville, Alabama, USA.

 

(10) 1986: A Plenary Lecture

"Strategic Design of EDA Organic Conductors"

Israel Scientific Conferences. Symposium on Molecular Electronics. The

National Council for Research and Development.

Jerusalem, Israel.

 

(11) 1987: An Invited Talk

"Electron Delocalization is not a Driving Force in Organic Chemistry"

Swedish-Israeli Symposium on "New Trends in Organic Chemistry"

The Weizmann Institute of Science, Rehovot, Israel.

 

(12,13) 1987: Two Plenary Lectures

"Chemical Reactivity"

The Symposium on Understanding of Chemical Reactivity

Centre National de la Recherche Scientifique (CNRS)

Pouilly-Sur-Loire, France.

 

(14) 1987: An Invited Talk

"Organic Metals and Their Isomeric Charge Transfer Complexes"

The Italian-Israeli Joint Symposium On Solid State Chemistry.

Florence, Italy.

 

(15) 1987: Invited Series of Lectures

"A Search for Significance in Chemical Reactivity"

The University of Padova

Padova, Italy.

 

(16-20) 1988: Invited Series of Lectures (5 hours) as a Plenary Speaker

"A Qualitative Valence Bond Approach to Organic Reactions"

The NATO Summer School on "New Theoretical Concepts for Understanding

Organic Reactions".

San-Feliu De Guixoles, Spain

 

(21) 1988: The Kahlbaum Lectureship

The University of Basel

Basel, Switzerland.

 

(22) 1989: A Plenary Lecture

"The LEGO Way: Curve Crossing Diagrams as General Theoretical Models

for Chemical Reactivity and Structure".

The 54th Israel Chemical Society Meeting

The Weizmann Institute of Science, Rehovot, Israel.

 

(23-28) 1989: Invited Series of Lectures

"The LEGO Way: Curve Crossing Diagrams as General Theoretical

Models for Chemical Reactivity and Structure".

University of Goteborg

Goteborg, Sweden.

 

(29-34) 1989: Invited Series of Lectures

"The LEGO Way: Curve Crossing Diagrams as General Theoretical

Models for Chemical Reactivity and Structure".

University of Lund

Lund, Sweden.

 

(35) 1989: A Section Main Lecture

" A Search for Significance. Reactivity Patterns in Reactions between

Electrophiles and Nucleophiles".

The 32nd IUPAC Congress

Stockholm, Sweden

 

(36) 1989: A Section Main Lecture

" When Does Electronic Delocalization Become a Driving Force of

Chemical Bonding and Structure?".

The 6th ESOC Conference

Belgrade, Yugoslavia.

 

(37) 1989: A Plenary Lecture

" VB Theory in Organic Chemistry".

The SECAM Symposium for Planning a Meeting on VB Theory.

Centre Europeen de Calcul Atomqiue et Moleculaire (CECAM),

Orsay, France.

 

(38) 1990: A Plenary Lecture:

"The LEGO Way: Curve Crossing Diagrams as General Theoretical

Models for Chemical Reactivity and Structure".

The 10th IUPAC Symposium on Physical Organic Chemistry

Haifa, Israel.

 

(39) 1990: A Plenary Lecture:

" The LEGO Way: Curve Crossing Diagrams as General Models in

Physical Organic Chemistry".

The SECAM VB Workshop.

Centre Europeen de Calcul Atomqiue et Moleculaire (CECAM),

Orsay, France.

 

(40) 1990: A Plenary Lecture

"Valence Bond Curve Crossing Diagrams as General Models for Chemical Reactivity and Structure"

The 1990 EUCHEM Conference on "Theoretical Chemistry and Organic Synthesis".

Cavaillon, France.

 

(41) 1990: An Invited Talk

"Curve Crossing Diagrams as General Models for Chemical reactivity and Structure."

The First Japan-Israel Conference on Molecular Science.

The Hebrew University, Jerusalem, Israel.

 

(42) 1991: A Section Main Lecture

"Single Electron-Transfers, -Shifts, and -Enforced Transfers in Electrophile-Nucleophile Reactions of Even- and Odd-Electron Reactants"

The ACS National Meeting, Atlanta (the Symposium on Single

Electron Transfer Initiated Reactions).

Atlanta, USA.

 

(43) 1991: A Plenary Lecture

" Valence Bond Mixing in Organic Chemistry: The "LEGO" Way".

The VIIth International Symposium of Quantum Chemistry.

Menton, France.

 

(44) 1991: A Plenary Lecture

"Electron Transfers and Nucleophilic Cleavages of One Electron σ-Bonds".

The Electron Transfer Symposium (a Satellite of the VIIth

International Symposium of Quantum Chemistry).

Sophia Antipolis, France.

 

(45) 1991: An Invited Lecture

"Electron Transfers and Nucleophilic Cleavages of One Electron σ-

Bonds".

The Third European Symposium of Organic Mechanisms (ESOR III)

Goteborg, Sweden.

 

(46-56) 1991, 1996: Invited Series of Lectures

1991: "Valence Bond Paradigms in Reactivity and Structure".

1996: "Valence Bond Theory"

The University of Rochester, Rochester, NY, USA.

 

(57) 1992: A Plenary Lecture

"Valence Bond Mixing in Organic Chemistry: The "LEGO" Way".

The 2nd Italian-Israeli Symposium on Stereoelectronic Effects.

Herzlia, Israel.

 

(58) 1992: An Invited Lecture

"ET vs Polar Mechanisms. Transition State Structures and Properties for

Reactions of Cation Radicals and Nucleophiles."

The 57th Israel Chemical Society meeting

Haifa, Israel.

 

(59) 1992: An Invited Lecture

"Transition State Structures of Electron Transfer Reactions: Are They

Really Outer-Sphere ?"

The Joint Symposium of The Israel Academy of Sciences and

Humanities and The Royal Swedish Academy of Sciences, on:

"100 Years of The Arhenius Rate Law"

Jerusalem, Israel.

 

(60) 1992: A Plenary Lecture

"Cation Radicals and Nucleophiles: Reactivity Patterns"

The Gordon Conference of Ion Radicals.

 

(61) 1993: An Invited Lecture

" A Look at Transition States of Electron Transfer Reactions of Organic Species"

Second Joint Symposium, The Hebrew University of Jerusalem and The Free University of Berlin,

"Light Induced Processes in Molecular Assemblies."

Jerusalem, Israel

 

(62) 1993: A Plenary Lecture

"A Look at Mechanisms of Electron Transfer Reactions of a Cation radical and

Nucleophiles".

4th Annual Symposium for "Photoinduced Charge Transfer".

The University of Rochester Rochester, NY, USA.

 

(63-64) 1993: An Invited Series of Lectures

"Valence Bond Paradigms in Chemical reactivity and Structure"

The Technical University of Berlin

Berlin, Germany.

 

(65) 1993: A Plenary Lecture

"Avoided crossing States, Transition States and Valence Bond Mixing:

Fundamental Reactivity Paradigms".

The 29 Faraday Symposium on "Potential Energy Surfaces".

The Royal Society

Oxford, England.

 

(66) 1994: An Invited lecture

"Single Electron Shifts and Avoided crossing States: Fundamental Paradigms

in SN2 Reactivity".

207th ACS National meeting

San Diego, CA, USA.

 

(67) 1994: A Plenary Lecture

"Perfectly Resonating States and Valence Bond mixing: Fundamental

Reactivity Paradigms".

The 25th Reaction mechanisms Conference

Notre Dame, Indiana, USA.

 

(68) 1994: An Invited Lecture

"Perfectly Resonating States and Valence Bond mixing: Fundamental

Reactivity Paradigms".

The 1st Italy-Israel Symposium on Physical Organic Chemistry.

Sassary, Italy.

 

(69) 1994: An Invited Lecture

"What is a Good Approximation for the Transition State of a Chemical

Reaction?"

The 2nd Swedish-Israeli Symposium on New Trends in Organic Chemistry.

Stockholm, Sweden

 

(70) 1994: An Invited Lecture

"The Perfectly Resonating State. A Fundamental Model for the Transition State

of a Chemical Reaction".

The 2nd Chinese-Israeli Meeting on reaction Dynamics and Laser Chemistry.

The Academy of Sciences, Jerusalem, Israel.

 

(71) 1995: An Invited Lecture

"Selection Rules for Electron transfer and Substitution Reactions of Anion

Radicals".

The 60th Israel Chemical Society meeting, Rehovot, Israel.

 

(72) 1995: An invited Lecture

"Structure and Bonding principles in Electron Transfer Transition States and

Their Bond Forming Analogs. Orbital Selection Rules."

The 3rd Joint Symposium of the Technische University of Berlin and the

Hebrew University of Jerusalem.

Berlin-Brandenburgische Akademie der Weissenschaften, Germany

 

(73) 1995: An Invited Lecture

"Structured Electron Transfer Transition States for Reactions of Anion

Radicals and Alkyl Halides. Selection Rules."

25th North Eastern Regional meeting, American Chemical Society, Rochester,

USA.

 

(74) 1996: A Plenary Lecture

"To be or not to be Delocalized is the Question: A different Story of Benzene,

Allyl, and Delocalized Species".

WATOC Symposium, Jerusalem, Israel.

 

(75) 1996: A Plenary Lecture

Electron Donor Acceptor Interactions

"Transition States for Organic Electron transfer Reactions"

The Gordon Conference in Newport, Rohde Island, USA.

 

(76) 1997: An Invited Lecture

IX International Congress on Quantum Chemistry

"Two-State Reactivity in the Mechanism of H-H/C-H Bond Activation by

Metal Oxenide Cations."

Atlanta, Georgia, USA

 

(77) 1997: An Invited Lecture

The Israel Chemical Society Annual Meeting

"Two-State-Reactivity in the Mechanism of C-H Bond Activation by Metal

Oxenide Cations."

Haifa, Feb. 1997

 

(78) 1997: A Plenary Lecture

ESOC-10

"Two-State Reactivity in the Mechanism of C-H Bond Activation by Metal

Oxenide Cations."

European Symposium of Organic Chemistry, Basel, Switzerland

 

(79) 1997: A Plenary Lecture

33rd Symposium on Theoretical Chemistry of German Speaking Chemists

"A Kekule Crossing Model: What Can We Learn on the Behavior of the π-

Electrons in the Ground State of Benzene and other Conjugated Systems from

the Exalted Frequencies of the Localizing Modes in the Covalent Excited States."

Cologne (Walberberg), Sept. 1997.

 

(80-84) 1997: Troisieme-Cycle Lecturer

A series of 5 Lectures

VB paradigms, TSR, ET, Benzene Story

Fribourg, Berne, Geneve; Sept.-Oct. 1997

 

(85-88) 1998: Lecturer of the Austrian Chemical Society

A series of 4 Lectures

Electron transfer reactivity, P-450 Activation, a different story of Benzene

Vienna, Innsbruck and Graz, May 5-15, 1998

 

(89) 1998: Invited Talk

The 2nd Israeli-Czechia Meeting on Molecular Dynamics

The Israel Academy of Sciences, Jerusalem, May 3-5, 1998

 

(90) 1998: Plenary Lecture

"Some Attempts to Marry VB and DFT Theories"

The 1st Israeli Symposium on "Frontiers in Electronic Structure Calculations"

The Lise Meitner-Minerva Center and The Advanced Study Institute of

Theoretical Chemistry (Technion), Technion, Haifa, December 13-14, 1998

 

(91) 1999: Invited talk

"Cytochrome P-450: Electronic Structure and Reactivity Patterns"

WATOC’99

August 1-6, 1999, Imperial College, London, UK

 

(92-94) 1999: Troisieme-Cycle Lecturer

A series of 3 Lectures as a

VB paradigms, TSR, ET, Benzene Story

Basel, Sept. 1999

 

(95) 1999: Invited talk

ESOC 11

"TSR Mechanism of Alkane Hydroxylation by Cytochrome P450"

July 23-28, 1999 Goteborg, Sweden

 

(96) 1999: Invited talk

"TSR Mechanism of Alkane Hydroxylation and Olefin Epoxidation by

Cytochrome P450"

The First French-Israeli Meeting on Catalysis

December 19-23, 1999 , Paris, France

 

(97) 2000: Invited talk

"Can Radicals be Both present and Absent? Alkane Hydroxylation by

Cyochrome P450"

The Israel Chemical Society Meeting

February, 2000, Beer-Sheva

 

(98) 2000: Invited talk

"Cytochrome- Electronic Structure and Reactivity Trends in Hydrocarbon

Oxidation"

ICPOC 15

July 8-13, Goteborg, Sweden

 

(99) 2000: Invited talk

"Hydroxylation by Cytochrome P450: Can radicals Be Both Present and

Absent?

ICPP-1 Meeting

June 25-30, 2000, Dijon, France

 

(100) 2000: Plenary Lecture

"Solving Puzzles in the Reactivity patterns of Cytochrome P450 Enzyme in

Alkane Hydroxylation by Quantum Chemical Calculations"

Theoretical Chemistry Meeting: Electronic Structure: Predictions and Applications".

San-Sebastian, Spain, October 4-6, 2000

 

(101) 2001: Plenary lecture (The ICS Prize Talk)

"An Excursion Into Valence Bond Theory"

The Israel Chemical Society Meeting

February 5-6, 2001, David Continental Hotel, Tel Aviv

 

(102-104) 2001: Invited Series of Talks

A series of 3 Lectures as a

VB paradigms, Benzene Story, and P450 reactivity

Ecole Normale Superiuere, May, 2001.

 

(105-106) 2001: Two Talks (The Kolthoff Prize Talks)

"Iconoclasm or paradigm Shifts? A different Story of Benzene"

"Is there Anything New in Bonding? New Bonding Pardigms fromValence

Bond Theory".

Department of Chemistry, The Technion, June 3-7, 2001

 

(107) 2001: Plenary Lecture

"Entangled Mechanisms of Electron Transfer and Substitution of Ion Radicals-

One Transition State Serves Two Different Mechanims"

ESOR VIII, Dubrovnik, Sept 1-6, 2001.

 

(108) 2001: Invited Lecture

"Compound I of P450 and Its Analogs: Chameleon States"

The 12th Symposium on P450

La Grande Motte, France, Sept 11-16, 2001.

 

(109) 2001: Plenary Lecture

"Mechanisms by which the Enzyme Cytochrome P450

Oxidizes Organic Compounds: How Can Radicals be Both

Present and Absent?

"Frontiers of Theoretical Chemistry"

Okazaki, Japan, Decemebr 17-19, 2001

 

(110) 2002: Invited Lecture

"Mechanisms by which the Enzyme Cytocrome P450 Oxidizes Organic Compounds".

ADHOC 8

Atlanta, USA, June 2-7, 2002

 

(111) 2002: Plenary Lecture

‘Two-State Reactivity of Heme Protein Enzymes in Bond

Activation".

Gordon Conference on Organo-Metallic Chemistry

Salve Regina University, USA, July 21-217, 2002

 

(112) 2002 Plenary Lecture

"Mechanisms by which the Enzyme Cytocrome P450 Oxidizes

Organic Compounds".

The Second International Conference on Reactive

Intermediates.

Ascona, Switzerland, July 17-12, 2002

 

(113) 2002: Invitd Lecture

‘Two-State Reactivity of Heme Protein Enzymes in Mono-oxygenation".

The Second Quantum Bioinorganic Chemistry (QBIC/2)

Orneas Castle, Sweden, July 29031, 2002.

 

(114) 2002: Invited Lecture

"Why Do Cytochrome P450 and Similar Hemoprotein Enzymes Need a

Thiolate Ligand?"

The 66th Israel Chemical Society Meeting

Jerusalem, January 29-31, 2002

 

(115) 2002: Plenary Lecture

"Entangled Mechanisms of Electron Transfer and Substitution Reactions of Ion

Radicals – One Transition State Serves Two Different Mechanisms".

The Workshop on Ultrafst Processes.

Algarve, Portugal, June 12-16, 2002.

 

(116-118) Workshop, 5 hours on VB Theory

"New Bonding Paradigms from Valence Bond Theory"

"Valence Bond Diagrams: An Organizing Tool for Understanding Chemical

Reactivity".

The Minerva School

Blankensee, Germany, September 24-29, 2002.

 

(119) 2002: Invited Lecture

"The protein, The Active Species and The Chameleon- A Story of P450"

The 1st THEOCHEM Meeting of the Israeli Theoretical Chemists

Jerusalem, October 9-10, 2002.

 

(120) 2003: Plenary Lecture

"The protein, The Active Species and The Chameleon- Oxygen Transfer

Reactivity Patterns of the Enzyme Cytochrome P450"

The Gordon Conference on Inorganic Reaction Mechanisms

Ventura, Ca., February 21-26, 2003.

 

(121) 2003: Plenary Lecture

"The protein, The Active Species and The Chameleon- Oxygen Transfer

Reactivity Patterns of the Enzyme Cytochrome P450".

The Workshop on Ultrafst Processes.

Algarve, Portugal, June 12-16, 2003.

 

(122) 2003: Plenary Lecture

"The protein, The Active Species and The Chameleon- Oxygen Transfer

Reactivity Patterns of the Enzyme Cytochrome P450".

13th International Conference on Cytochromes P450

Prague, Czech Republic, June 29-July 03, 2003

 

(123) 2003: Plenary Lecture

"The protein, The Active Species and The Chameleon- Oxygen Transfer

Reactivity Patterns of the Enzyme Cytochrome P450".

Computational Modeling of Catalysis

Symposium at the Max-Planck-Institut für Kohlenforschung

Mülheim, Germany, July 16-18, 2003

 

(124) 2003: Invited Lecture

"Reactivity Patterns of the Enzyme Cytochrome P450: The protein, The

Active Species and The Chameleon".

Making and Breaking Chemical Bonds in the Gas and Condense Phases:

Theory and Applicatipons.

226 ACS Meeting

New-York City, USA, September 7-11, 2003

 

(125-127) 2003: 3 Plenary Lectures

"The Protein, The Active Species and The Chameleon- Oxygen Transfer

Reactivity Patterns of the Enzyme Cytochrome P450".

"Multistate Reactivity of Compound I Reagents"

"Two-State Reactivity (TSR); From Tiny Iron Oxo to Cytochrome P450…"

Taiwan Bioinorganic Chemistry Symposium and Presymposium

Hsinchu, Taichung, Taiwan, September 28-october 4, 2003.

In addition: Lectures in the Technical University of Hong-Kong and In

Xiamen University in China.

 

(128) 2003: Invited Lecture

"Oxidative reacitivty of Cytochrome P450: The protein, The Active Species

and The Chameleon"

6th International Symposium on Electron Transfer

Walberberg, Germany, October 29-Novermber 1, 2003.

 

(129) 2004: Plenary Lecture

"Reactivity Patterns of Cytochrome P450"

DFG Priority Program: Radicals in Enzymatic Catlysis

Schloss Rauischholzhausen, Germany, February 18-21, 2004

 

(130-131) 2004: Opponent

"Ph.D Thesis of A. Bassan (student of P. Siegbahn) on Non-Heme Enzymes"

Stockholm, May 5-8, 2004

Gave also a Seminar on "Multistate Reactivity"

 

(132) Plenary Lecture

"Reacticity Patterns of Cytochrome P450 Enzymes"

The Wolf Symposium Honoring H.B. Gray

The Weizmann Institute of Sciences,

Rehovot, Israel, May 11, 2004

 

(133) Plenary Lecture

"New Bonding Paradigms from Valence Bond Theory"

The Symposium Honoring J. P. Malrieu

Lagrasse, France, May 18-23, 2004

 

(134) Plenary Lecture

"Oxidative Reactivity Patterns of the Enzyme Cytochrome P450: the Protein,

the Active Species and the Chameleon"

COFEM 2004, The Modena Fest

Venice, June 23-26, 2004

 

(135, 136) The Kurt Alder Lecture

"One Reagent, Many Pathways: Two-State and Multi-State Reactivity

Patterns- Bond Activation Reactions by Metal-Oxo Reagents"

Cologne, Germany, June 28, 2004

Gave also a departmental Seminar: "Reactivity Patterns of the Enzyme

Cytochrome P450: the Protein, the Active Species and the Chameleon".

 

(137,138) Two Invited Lectures in the Department of Chemistry, The University of Essen

"Oxidative Reactivity Patterns of the Enzyme Cytochrome P450: the Protein,

the Active Species and the Chameleon".

"One Reagent, Many Pathways: Two-State and Multi-State Reactivity

Patterns- Bond Activation Reactions by Metal-Oxo Reagents"

Essen, Germany, July 13-16, 2004

 

(139,140) A Planary Lecture, and A Roundtable Discutant

"New Bonding Paradigms from Valence Bond Theory’

EuroConference on New Theoretical and Spectroscopical Approaches to

Inorganic Chemistry Problems

San Feliu de Guixoles, Spain, September 4-9, 2004

 

(150) A Special Seminar Organized by Students

"New Bonding Paradigms from Valence Bond Theory"

The University of Barcelona, Spain, September 10, 2004

 

(151-153) A Lecture at a Special Student Seminar (Lecturers are voted by the students)

"New Bonding Paradigms from Valence Bond Theory"

Department of Chemistry, the University of Minnesota

Minnesota, USA, October 20-24, 2004

Gave also two more talks on P450

 

(154) An Invited Lecture

" One Reagent Many Pathways: Reactivity Patterns of Cytochrome P450

Enzymes and Analogous Catalysts".

WATOC05

Captetwon, South Africa, January 15-21, 2005

 

(155) The Charles Coulson Lecture

"What is New in Bonding: New Bonding paradigms from Valence Bond

Theory".

The University of Georgia, Athens, April 26, 2005

 

(156) The Siegbahn Fest

"Reactivity Patterns of Cytochrome P450 Enzymes and Analogous Catalysts".

Stockholm, Sweden, June 18-21, 2005.

 

(157,158) The Gordon Conference on Drug Metabolism

"Reactivity Patterns of Cytochrome P450 Enzymes".

Holderness College, New Hamphshire, USA, July, 10-15, 2005.

Gave also a talk (on TSR) in the University of Rochester.

 

(159-166) An Invited Lecture Tour- India (A series of 8 lectures in India (IIT

Mumbai, TIFR Mumbai, IIS Bangalore, Ranbaxy Research Laboratories

Delhi [2 talks], IICT Hyderabaad, CLRI Chennai, CSIR Trivandrum).

The Protein, The Active Species and The Chameleon: Reactivity Patterns of Cytochromes P450"

"Two-State Reactivity: A General Reactivity Paradigm, From Iron Oxo

Diatomic to P450 and Other Heme Protein Enzymes".

"Structure and Reactivity of P450 Enzymes".

India, September 29-October 20, 2005.

 

(167) Malta II

"Research and Education in the Middle East".

Invited to participate (one of 8 Israeli Scientists)

Malta, Nov 5-10, 2005.

 

(168) A Plenary Lecture

"Theoretical Studies on P450 Mechanisms"

A Symposium Sponsored by the RSC and the Novartis Foundation,

London, Nov 15-16, 2005.

 

(169-171) An Invited Lecture

"QM and QM/MM Studies of Enzymes and Large Molecules: Lessons and

Specific Applications."

The Satellite Symposium on Large Molecular Systems (Part of the

XII International Congress of Quantum Chemistry).

Okazaki, Japan, May 17-19, 2006.

Gave two Invited Seminar in The University of Fukuoka and Nagoya.

 

(172) Invited Seminar

"New Bonding Paradigms from VB Theory

The Weizmann Institute of Science

May 2006

 

(173,174) Invited Lectures (2)

"Multi-state Reactivity Patterns of Cytochrome P450 and Nonheme Oxidation

Catalysts" (Division of Inorganic Chemistry, Radical Metal Complex

Chemistry).

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and

Other Oxidation Catalysts" (Division of Inorganic Chemistry, Theoretical

Inorganic Chemistry).

232nd ACS National Meeting, San Fracnisco, CA., September 10-14, 2006.

(175) Invited Colloquium

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and

Other Oxidation Catalysts".

Department of Chemistry, the University of Aachen, Germany.

 

(176,177) The Christmas Lecture

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and

Other Oxidation Catalysts".

Department of Chemistry, the University of Heidelberg, Germany.

(Gave a talk also in the Max Planck Institute in Mulheim).

December 11, 2006.

 

(178) The IQCB Lectureship of the Institute of Organic Chemistry and

Biochemistry of the Academy of Sciences in Prague.

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and

Other Oxidation Catalysts".

May 21, 2007

 

(179) The 8th International ISSX Meeting

Sendai, Japan

"Quantum Mechanical Studies of P450 Catalyzed Reactions".

October 9-12, 2007.

 

(180) An invited Lecture

A Mini Sumposium on Heme Enzymes

Tohoku University, Institute of Multidisciplinary research of Advanced Materials

"Can We Predict the Selectivity of P450 Enzymes?"

October 11, 2007.

 

(181) An Invited Mini-course on VB Theory (12 Hours)

"Valence Bond Theory: Chemical Reactivity and the Nature of the Chemical Bond"

The Royal Institute of Technology, Department of Theoretical Chemistry.

Stockholm, Sweden

October 21-30, 2007.

 

(182) A Plenary Lecture

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and other Oxidation Catalysts".

The 9th FIGIPAS Meeting in Inorganic Chemistry

July 4-7, 2007, Vienna, Austria.

 

(183) Malta III

"Research and Education in the Middle East".

Invited to participate (one of 8 Israeli Scientists)

Istanbul, December 8-13, 2007.

 

(184) A Plenary Lecture

The Milstein Fest

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and other Oxidation Catalysts".

The Weizmann Institute, Rehovot, Israel

December 2, 2007.

 

(185) A Plenary Lecture to the Public

"Chemistry: A Central Pillar of Human Culture"

"Madua’a": The Hebrew University Series of Public Lectures

January 13, 2008.

 

(186) A Kenote Lecture

"Can We predict Enzymatic Selectivity: A Story of Cytochrome P450 Enzymes".

The 73rd Annual Israel Chemical Society Meeting

Jerusalem, Israel

February 4-6, 2008.

 

(187) A Plenary Lecture

"Two-State Rectivity – A General Reactivity Paradigm".

The Dioxygen Activation Symposium: Global COE in Chemistry – Nagoya Special Symposium.

Nagoya, Japan

March 20-21, 2008.

 

(188) A Plenary Lecture

"Can We predict Enzymatic Selectivity?"

International Symposium on Advance Science and Biotechnology 2008.

Osaka, Japan

March 22-23, 2008.

 

(189) A Plenary Lecture

"Bonding in Oxymyoglobin: Is it Pauling, Weiss, McClusre-Goddard? None? All?

Theoretical Biochemistry – Methods and Applications.

Stockholm, Sweden

May 14-17, 2008.

 

(190) A Plenary Lecture

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and other Oxidation Catalysts"

The 38th ICCC International Congress

Jerusalem, July 20-24, 2008.

 

(191) An Invited Lecture

"A Tale of Two States: From Iron Oxo Diatomic to Cytochrome P450 and other Oxidation Catalysts"

Department of Chemistry, Ewha Women University

Seoul, Korea, September 9-12, 2008.

 

(192) The Schrödinger Medal Lecture

"Concepts and Applications in Chemical Reactivity"

WATOC08 International Congress

Sydney, Australia, September 14-19, 2008.

 

(193) An Opponent in the PhD Examination of Dr P. Schyman, and an Invited talk

"Reactivity Patterns of the Enzyme Cytochrome P450: What A Versatile Catalyst It Is!"

Stockholm University

Stockholm, October 29-31, 2008.

 

(194) An Invited Lecture

"Two and Multi State Reactivity: From Iron Oxo Diatomic to Cytochrome P450 and Noneheme Synthetic Complexes"

Gas Phase Ion Chemistry: State of the Art and Perspectives.

An International Symposium (in Honor of H. Schwarz)

Eberbach, Germany, December 14-16, 2008.

 

(195) Plenary Lecture

"What Did We Learn from Theory about Structure and Reactivity Patterns of the Enzyme Cytochrome P450?"

The Gordon Conference on Metals in Biology

Ventura, Ca., January 25-30, 2009.

 

(196) Plenary Lecture

"Cytochrome P450: What A Wonderful Catalyst It Is?"

The School of Pharmacy, The Hebrew University

Hadassa Medical School, February, 5, 2009.

 

(197) Invited Colloquium

"Cytochrome P450: What A Wonderful Catalyst It Is?"

Final Symposium of the Sonderforschungsbereich 424

Munster, Germany, February 12-14, 2009.


 

 6. RESEARCH GRANTS

1979-1981: Israel Ministry of Absorption IL. 250,000 for

                   "Construction of Potential Energy Surfaces"

 

1981-1983: Israel Academy of Sciences IS 125,000/year for

                   "Non-bonded Interactions in Organic Chalcogen Compounds"

                    In collaboration with J. Bernstein and A. Ullman.

 

1982-1983: Rector's Discretionary Fund, $8,000 for

                  "Design, Synthesis and Characterization of Novel Organic metals"

                  In collaboration with the members of the Organic Metals Group at BGU.

 

1983-1986: Israel Academy of Science $20,000 for

                  "Design, Synthesis and Characterization of Novel Organic Metals"

                   In collaboration with the Organic Metals Group at BGU.

 

1983-1985: Wolf Foundation $27,000 for

                  "Organic Metals"

                  In collaboration with the Organic Metals Group at BGU.

 

1985-1988: Haselblad Foundation $40,000 for

                  "Organic Metals"

                  "In collaboration with the Organic Metals Group at BGU.

 

1987-1990: Israel Council for Research and Development - BMFT DM 318,000

                   for "Organic Conductors"

                   In collaboration with the Organic Metals Group at BGU.

 

1987-1990: United States Army European Office of Research, $119,700 for

                   "Electrically Conducting Materials: Design, Synthesis and Characterization".

                   In collaboration with the Organic Metals Group at BGU.

 

1989-1991: Israel Academy of Sciences $22,500/year for

                  "A Search for Significance in Reactions between Electrophiles and Nucleophiles".

 

1990-1991: Rector's Discretionary Fund, $15,000 for

                   "Theoretical Studies of Chemical Reactivity".

 

1992-1993: The Hebrew University's Discretionary Funds, $140,000

                   A Startup fund to acquire and upgrade computer facilities for carrying out:

                  "Computational Quantum Chemical Studies"

 

1992-1993: The Hebrew University Discretionary Fund, $24,000 for

                  "What Structural and Bonding Patterns are Possessed by Transition

                   States of Organic Electron Transfer Reactions in Comparison with their

                   Bond Forming Analogs?"

 

1992-1995: Israel Academy of Sciences , $114,000

                   for "What Structural and Bonding Patterns are Possessed by Transition

                   States of Organic Electron Transfer Reactions in Comparison with their Bond Forming Analogs ?"

 

1993: The Ministry of Science and Technology (MOST), IS 37,500 for

         "Transition State Paradigms in Organic Chemistry".

 

1994: The Hebrew University Discretionary Fund, $10,000 for

         "Reactivity and Structure in Large Many Electron Systems".

 

1994-6: The Volkswagen Foundation, DM 54,000 for

             "Electron transfer in Organic and Transition Metal Gas-phase Ion

    Chemistry" (with H. Schwarz and D. Schröder).

 

1995: Vatat, The Israeli Committee For Financing and Budgeting Science,

          $ 260,000 for purchasing computing facilities to carry out quantum chemical calculations.

 

1997-present: MINERVA:

                       DM 4,000,000 endowment fund, and DM 1,150,000 for equipment:

                       To Establish A Center of Computational Quantum Chemistry (with Y. Apeloig, The Technion).

 

1996-1999: Israel Science Foundation

        "Bonding Patterns in Ground and Excited States"

                   $ 42,000/y for three years

 

1997-1999: The German Israeli Foundation

                   "Spin Inversion Mechanisms in Chemical Reactions: Selectivity Patterns." ( with S. D. Peyerimhoff)

                    DM 80,000-90,000/y for three years

 

1997-2001: The Volkswagen Foundation

                  "Electron transfer in Organic and Transition Metal Gas-phase Ion Chemistry" (with H. Schwarz and D. Schröder).

                   DM 115,000 for three years

 

1999-2002: ISF,

                  "A Computational Quantum Chemical Study of Hydrocarbon Oxidation by Cytochrome P450 and Model Transition Metal Complexes"

                  $ 40,000/y for three years

 

2000-2003: Ministry of Science and Technology

                 "Catalytic Oxygen Transfer and Oxahalogenation: From Biomimetic

                  Systems to Industrial Catalytic Processes"

                  IS 200,000/y for three years

 

2001-2002: Niedersachsen Foundation

                  "Anti-Tumor Pharmacophors (Endiyne and Enyne-Allene Chemistries)

                    and Their Reactivity Control: Interplay of Theoretical Analyses and Experimental Investigations"

                    DM 25,000/y for two years.

 

2000-2001: The European Commission, Marie Curie Individual Fellowships

                  "A Theoretical Study of hydrocarbon oxidation by Cytochrome P450 and

                   Model Transition Metal Complexes".

                   EURO 132,000 for two years.

 

2000-2001: Robert Szold Foundation

                  "Development and Implementation of s Density Functional Software for

                  Computation of Large Molecules with Open Electronic Shells".

                  $24,000 for one year

 

2001-2004: The German Israeli Foundation

                  "A Computational Study of Species in Catalytic Cycles of Mono-

                   Oxygenase and Peroxidase Enzymes in their Protein Environment by

                   Combined Quantum Mechanical/Molecular Mechanical Methods".

                   30,000/y for three years

 

2002-2005: The Israeli Science Foundation

                  "Chameleon and Multi-State Oxidants: Studies of Structural and Reactivity

                    Trends of Active Species of Heme-Protein Enzymes by Computational

                    Quantum Chemical methods"

                    $46,000/y for four years.

 

2003-2005: The Franco-Israeli Research Grant

                  "Interplay of Experimental and Theoretical Studies of C-X Bond Activation

                   by Anionic Complexes of Pd(0): What makes for a Good Catalytic Cycle?"

                   $30,000/y for two years.

 

2005-2009: DIP (Deutche - Isralische - Project), BMBF

                   Functionalization of Unreactive Molecules

                   50,000/y for five years.

                   Computing Equipment: 40,000/y 1st year, USD 10,000 2nd year.

2006-2009: The Israeli Science Foundation

                  "Studies of Structure-Function Relationships in Peroxidase and Heme

                   Oxygenase Enzymes by Means of Computational Quantum Chemistry"

                   $44,000/y for three years.

                   $ 30,000 for computing equipment.

 

2009-2013: The Korean Government

                   "Bioinspired  Chemistry"

                   A 5 Years Grant within the World Class University (WCU) Project (with W. Nam, J. Valentine, K. Karlin, S. Fukuzumi)

                   Won 300,000,000/y

 

 2009-2010: The Minerva Foundation

                    An Equipment Grant to the Lise Meitner Center

                    EUR 38,000.

 

7. AWARDS, HONORS, RESEARCH FELLOWSHIPS, LECTURESHIPS

1973:                The Israel Chemical Society Award for B.Sc. students.

1973:                The Bar-Ilan University Award for M.Sc. students

1974-9:             Israel - United-States Educational Foundation, Fulbright Fellow.

1980:                Deutscher Akademischer Austauschdienst, DAAD Fellow.

1984-5:             CNRS (France), "Poste Rouge".

1985:                NSERC (Research Council of Canada), International Exchange Award.   

1985:                Rothschild Foundation (Geneva), Fellowship for writing a monograph.

1988:                The 1988 Israel Chemical Society Medal Award for the Outstanding Young Chemist.

1995:                Lise Meitner-Alexander von Humboldt Senior Research Award.

1995:                The A. D. Bergman Prize, Given by The Academy of Sciences and Humanities in Israel.

1997:                Included in the ISI list of "The 1000 Most Cited Chemists in the Years 1981-1997" (average number of citations 38.42/paper).

2001:                The Israel Chemical Society Prize for the year 2000 ("for his seminal work in chemical reactivity and bonding").

2001:                The Kolthoff Prize for the year 2000/2001 ("for his seminal contribution to the understanding of the chemical bond, reaction mechanisms

                         and electron transfer processes in organic chemistry").

2002:                Elected as member of the Scientific Board of WATOC.

2003:                Elected Fellow of the AAAS (American Association for the Advancement of Science); ("for distinguished contributions to the field of valence

                         bond theory, contributing new ideas and thought-provoking models that have helped to rechart the mental map of chemistry").

2004:                Selected, by the University of Köln, as the Kurt-Alder Lecturer (for "ground-breaking in theoretical and computational chemistry, aiming at

                         the understanding of chemical and biochemical reactivity, in particular with respect to the revolutionary concept of multistate reactivity

                         in organometallic chemistry and catalysis").

2005:                Selected by the University of Georgia, Athens, as The Charles Coulson Lecturer.

2006:                Selected by the University of Heidelberg, Germany, as The Christmas Lecturer of the Graduate School of Chemistry.

2007:                Selected by the Institute of Organic Chemistry and Biochemistry in Prague as the IOCB Lecturer for May 2007.

2007:                The Schrödinger Medal "for the outstanding computational chemist in the world who has not previously been awarded this honor" (The medal is

                         awarded to S. Shaik for "his outstanding contributions to the understanding of the chemical bond, reaction mechanisms in organic

                         chemistry, and  enzymatic reactivity"). See http://www.ch.ic.ac.uk/watoc/

2007:                As a recipient of the Schrödinger Medal, I became also a WATOC Fellow.

2009-2013:       Awarded a World Class University (WCU) Project, as a member of an international team to form a center for Bioinspired Chemistry"
                         (with: W. Nam, J. Valentine, K. Karlin, S. Fukuzumi) in Ewha Women University in Seoul

 

Lectureships

1986:     The Department of Chemistry, University of Huntsville, and Huntsville Alabama.

1987:                    The Laboratoire de Chimie Theorique, Universite de Paris-Sud, France.

1987:                    The Department of Chemistry, University of Padova, Italy.

1988:                    The Kahlbaum Lectureship, The University of Basel.

1989:                    The Departments of Chemistry,The University of Lund, Sweden.The University of Goteborg, Sweden.

1990:                    The Laboratoire de Chimie Theorique, Universite de Paris-Sud, France.

1991:                    The Department of Chemistry, The University of Rochester, USA.

1996:                    The Department of Chemistry, The University of Rochester, USA.

1993:                    The Department of Organic Chemistry, The Technical University of Berlin, Berlin, Germany.

1997:                    The Troisieme Cycle Lecturer of the French Speaking Swiss Universities (Friebourg, Berne, Neuchatel, Geneve).

1998:                    The Austrian Chemical Society Lectureship (Vienna, Graz, Innsbruck).

1999:                    Selected the second time as A Troisieme Cycle Lecturer of the French Speaking Swiss Universities (University of Basel).

2000(fall):             Visiting Professor in the State Key Laboratory, Xiamen University, Fujian, China

2001(spring):         Visiting Professor in The Ecole Normal Superieur in Paris

2004 (Summer):     The Kurt-Alder Lectureship of the University of Cologne

2003 (fall):             Visiting Professor in the State Key Laboratory, Xiamen University, Fujian, China

2006(Winter):         The Christmas Lectureship of the University of Heidelberg

2007(Spring):         The IQCB Lectureship of the Institute of Organic Chemistry and Biochemistry of the Academy of Sciences in Prague.

2007 (fall)              Royal Institute of Technology, School of Biotechnology (KTH) - Stockholm, Sweden
                              "Valence Bond Theory: Chemical Reactivity and the Nature of the Chemical Bond"
                              A series of 6 lectures

 

Teaching Ratings

1980-92:     Selected a few times by the students as one of the best University teachers (Ben Gurion University).

1995:          Selected by the students as one of the best University teachers (Hebrew University).

 

9. BIOGRAPHIES

1992-present:     "Who is Who in Science and Engineering"

1997-present:     "Who is Who in The World"

 

10. UNDERGRADUATE AND GRADUATE TEACHING

UNDERGRADUATE COURSES:

(1) General Chemistry (for Biology students, for Pharmacology students).

(2) Quantum Chemistry of Many Electron Systems.

(3) Organometallic Chemistry.

(4) Chemistry as a Game of "LEGO" -- Chemistry for Social Sciences and Humanities.

(5) Applied Quantum Chemistry

(6) General Chemistry (introductory chemistry course).

(7) Seminar for B.Sc. students.

 

GRADUATE COURSES:

(1) Molecular Orbital Theory: A General Approach to Chemical Bonding and Structure.

(2) Valence Bond Theory: A General Approach to Chemical Bonding and Reactivity.

(3) Topics in Organometallic Chemistry.

(4) Reactive Intermediates in Organic Chemistry.

(5) Applied Qualitative Quantum Chemistry

(6) Chapters in History of Chemistry.

 

11. RESEARCH STUDENTS AND ASSOCIATES

1982-1984:     Dr. E. Aharon-Shalom. Post Doctoral Fellow, Ben Gurion University

                       (jointly with S. Bittner, J. Bernstein and J.Y. Becker from BGU).

1982-1983:     Dr. V.R. Kaufman. Post Doctoral Fellow, Ben Gurion University

                        (jointly with S. Bittner, J. Bernstein and J.Y. Becker from BGU).

1980-1984:     Mrs. R. Bar, "Volunteer Research Associate", under the auspices of Bar-Ilan

1980-1981:     Dr. J.A.R.P. Sarma. Post Doctoral Fellow, Ben Gurion University

                        (jointly with S. Bittner, J. Bernstein and J.Y. Becker from BGU).

1978-1988:     Dr. J.A.R.P. Sarma. Post Doctoral Fellow, Ben Gurion University

                       (jointly with S. Bittner, J. Bernstein and J.Y. Becker from BGU).

1987-1988:     Ms. Avital Bartuv. An Undergraduate Research Student, Ben-Gurion University.

1988-1989:     Mr. Eyal Duzzi. An Undergraduate Research Student, Ben-Gurion University.

1989-1990:     Dr. Jeoung-Ki Cho. A Post Doctoral Fellow, Ben Gurion University.

1992-4:           Dr. A. Ioffe. A Senior Research Associate, Ben-Gurion and the Hebrew Universities.

1992-5:           Dr. A. C. Reddy. A Post Doctoral Fellow (The Lady Davis Fellowship), The Hebrew University.

1994-6:           Dr G. N. Shastry. A Post Doctoral Fellow, The Hebrew University.

1994-2000:     Ms. A. Shurki, Graduate student, The Hebrew University.

1997-2000:     Dr M. Filatov. A Post Doctoral Fellow, The Hebrew University

1996-7:           Dr V. Dubnikov. A Senior Research Associate, The Hebrew University

1997-1999:     Dr. J. Galbraith. A Post Doctoral Fellow (The Lady Davis Fellowship), The Hebrew University

1997-1999:     Dr. N. Harris. A Post Doctoral Fellow (The Foulbright Fellowship), The Hebrew University

1997-9:          Dr. W. Wu, A Post Doctoral Fellow, The Hebrew University

1998-9:          Dr S. -J. Zhong, A Post Doctoral Fellow, The Hebrew University

1999-2001:     Esti Blanck, Undergraduate student.

1999-2000:     Shimrit Cohen, Undergraduate student.

1999-2000:     Youval Alpert, Undergraduate student.

1999-2002:     Dr Francois Ogliaro. A Post Doctoral Fellow, The Hebrew University

2000-2004:     Dr Samuel de Visser. A Post Doctoral Fellow, The Hebrew University

2001-2002:     Dr Jose Kaneti. A Post Doctoral Fellow, The Hebrew University

2000-present: Shimrit Cohen. M.Sc.+Ph.D. Student, The Hebrew University

2000-present: Dr Pankaz K. Sharma, A Post Doctoral Fellow, The Hebrew University

2001-2004: Nir Nevo, Undergraduate student.

2001-present: Elina Ploschnik, Undergraduate student and a MSc student.

2002-present: Dr Devesh Kumar, A Post Doctoral Fellow, The Hebrew University

2001-present: Sebastian Kozuch, MSc and PhD Student, The Hebrew University

2002-2004: Avraham Gutman. Undergraduate student.

2002-2004: Tamara Niazov, Undergraduate student (to become shortly M.Sc. student).

2003-2007: Karina Chazan, A Post Doctoral Fellow.

2004: Ronen Shacham, A Post Doctoral Fellow.

2004-2007: Tal Katzav, Undergraduate Student

2004-present: Etienne Derat, A Post Doctoral Fellow

2003-2006: Elina Ploschnik, M.Sc. student Student, The Hebrew University.

2005-2008: Hajime Hirao, A Post Doctoral Fellow.

2005-2009: Kyung-Bin Cho, A Post Doctoral Fellow.

2006-2009: Maria-Angels Carvajal Barba, A Post Doctoral Fellow.

2006-2007: Yohann Moreau, A Post Doctoral Fellow.

2006-present: Chen Hui, A Post Doctoral Fellow.

2005-2009: Dan Fishelovitch, a PhD student.

2007-:             N. Jena, A Post Doctoral Fellow.

2007-:             Y. Wang, A Post Doctoral Fellow.

2007-present:   Rinat Meir, an MSc student

2009-present:   P. Schyman, A Post Doctoral Fellow

2009-present:   W. Lai, A Post Doctoral Fellow

 

12. SUMMARY OF RESEARCH ACHIEVEMENTS 1981-2006

Major research achievements are listed below. Publication numbers referring to the list of publication are indicated in parentheses:

(a) 1981-2007: A valence bond approach to reactivity.

• The work started with a theoretical paper, published in 1981 (#23) and has evolved throughout the years into a unified system of thought about chemical reactivity, summarized in reviews, chapters and books (#150, 304). The works has been incorporated into textbooks and have led to revival of VB theory in chemistry.

• The work was characterized by R. Hoffmann as a main contribution to the renaissance in valence bond theory (R. Hoffmann, Chemistry in Britain, March 1991, Letters section).

• The VB model has been incorporated into a leading text book, T.H. Lowry, S. Richardson, "Mechanism and Theory in Organic Chemistry", 3rd Ed 1987 (introductory page ix, and pp 218-223, 229, 354-360, 371, 381-382, 412, 604-608, 659, 685, 769).

• The VB model has been incorporated into a leading monograph, L. Eberson, "Electron Transfer Reactions in Organic Chemistry", 1987 (pp 8 ( the model is introduced as "An alternative to the Marcus model...") pp, 23-25, 95, 141-142, 193).

• The work has been incorporated into an advanced organic chemistry text, F. A. Carroll, "Perspectives on Structure and Mechanism in Organic Chemistry", Brooks/Cole Publ Co 1998 ( pp 213, 227, 265, 301, 497, 506-511, 740, 879).

---------------------------------------------------------------------------------------------------------

(b) Bonded Electron Transfer Transition States and Selection Rules.

• The work started with a derivation of orbital selection rules for transition states of electron transfer reactions vis-à-vis their bond making analogs. Its application in the reactivity of radical anions has resulted in exciting results (#124,130,133,141) that are entirely different than those predicted by the outer–sphere theory of Marcus. These results involve entangled reactivity and breakdown of microscopic reversibility (#314).

• The work has been reviewed recently in the highlight section of Angewandte Chemie:H. Zipse, Angew. Chem. Int. Edit. Engl. 1997, 36, 1697.

-----------------------------------------------------------------------------------------------------------

(c) Is electronic delocalization a driving force of bonding and structure?

• The work has started in a 1984 paper (#41), which tried to provide a unified model for assessing the stability of delocalized clusters and species. It turns out that one can (41,63,139,191) conceptualize all these species, stale clusters all the way to transition states of chemical reaction using a single organizing quantity, the promotion energy gap in the VB diagram. Based on this it was possible to predict that the π-electronic components of molecules like benzene, allyl and so on are transition states that are trapped by their σ-frames in structures with uniform C-C bond lengths, and are delocalized only because of this constraint (# 139,191). The model was extended to the twin-excited states and led to the development of structural and spectroscopic probes f the distortivity (#191). To cite Schleyer: The once controversial idea that the geometry of benzene and other molecular icons is determined by the σ−frame, while the π- electronic system in fact prefers a distorted geometry has become widely accepted (P.v.R Schleyer, Chem. Rev. 2001, 101, 1117).

• The work has been reviewed as a highlight in CHEMTRACTS: J. K. Burdett, CHEMTRACTS- INORGANIC CHEMISTRY, 1991, 3, 57-61.

• The work has been chosen as one chapter of a total of 17 written as a dialogue between a young and an old scientist on the status of the theory of chemical bonding ("perhaps we should take some aspects of chemical bonding, each of importance to chemists and study them the same way Hume-Ruther’s characters did [in their dialogue]"). J.K. Burdett, "Chemical Bonding A Dialog", 1997 (Chapter 12: "Is Delocalization of Electrons Always Stabilizing? Or, Why is Benzene a Regular Hexagon?").

• The work has been mentioned in the letters section of C&E News, April 4, 1996 (p 4, "Proper Benzene Citation" by, R. Hoffmann and J. P. Dinnocenzo).

• The work has been highlighted in C&E News in the section Science/Technology Concentrates, November 3, 1997 (p 21, "Benzene from a different view").

• The work has been reviewed in J. Chem. Educ. (Heilbronner, E. J. Chem. Ed. 1989, 66, 471, and Mulder (J. Chem. Ed., 1998, 75, 594).

• The work was reviewed in a recent paper of history of chemistry, S.G. Brush, "Dynamics of Theory Change in Chemistry: The Benzene Problem". Part I, Studies in History and Philosophy of Science, 1999, 30, 21; 1999, 30, 263

• The work has been incorporated into an advanced organic chemistry text, F. Carroll, "Perspectives on Structure and Mechanism in Organic Chemistry", 1995.

• The work has been incorporated into advanced monographs on aromaticity: P.J. Garrat, "Aromaticity", Wiley, 1986, and Minkin, V.; Simkin, B.; Glukhotsev, M., "Aromaticity and Antiaromaticity", Wiley: New York, 1994.

• The work will be incorporated into the 4th edition (work already in progress) of an organic chemistry textbook, K.P.C. Vollhardt, N.E. Schore, "Organic Chemistry. Structure and Function", W.H. Freeman.

-------------------------------------------------------------------------------------------------------

(d) The Twin-States Concept

1981 (# 23): Development of a general reactivity model that highlighted the importance and generality of the excited state that is the twin of the transition state.

• 1996-1998: Development of ideas associated with transition state spectroscopy (publications # 128, 131, 139, 150).

• 1996: The twin-states are made from the same electronic constituents and likely to possess coincident geometries. For a given transition state there should exist a twin-excited state that is bound along the reaction coordinate (of the ground state reaction). This twin-excited state, which possesses a coincident geometry with the transition sate, provides the entry and means to obtain spectral information on the transition state.

• 1998: Demonstration (# 153; with S. Zilberg, Y. Haas) that the transition state for the semibullvalene rearrangement possesses a twin-state at a coincident geometry and the reaction coordinate mode is positive and of an exalted frequency.

--------------------------------------------------------------------------------------------------------------

(e) Development of new bonding paradigms and prediction of their chemical

manifestations:

• 1992-1999 (with P.C. Hiberty): Charge-shift is a bonding form (#92,212,215,282), which was discovered by computational means, and is neither covalent nor ionic. The bonding is sustained totally by the resonance between the two forms. This bonding flavor characterizes both homo-nuclear bonds (F-F, O-O, N-N etc) and heteronuclear bonds (Si-Cl, etc), and appears to be the most ubiquitous bonding mechanism in chemistry. It is manifested in the behavior in condensed phase (e.g., the ever elusive silicenium ion), and is responsible for the aggregation of higher-row elements in hypercoordinated species, and for the observation of bonds with "no density".

• 1999: Ferromagnetic bonding is a bonding form, which is responsible for the stability of high-spin clusters of alkali metals, which possess no electron pairs. It is also called "No Pair Bonding". The bonding energy increases with cluster size and can sustain large magnetic clusters (#157, 212, 282).

• 2006: Showing (with Hiberty and Wu) that the covalent-ionic resonance energy of bonds is a measurable quantity.

(g) Development of valence bond methods.

• 1998-present (with W. Wu): Two methods were developed in which the valence bond (VB) energy is scaled to that of density functional theory. In this manner, one obtains methods which, on the one hand, include dynamic electron correlation (absent from most VB methods), and on the other hand, are economical in terms of computing time and enabling thereby application to large molecules (e.g., C30H32) and to excited states.

• Development (with W. Wu) of advanced but economical VB methods; VBCI, VBPTn, and VBPCM, capable of treating reactions in solution.

------------------------------------------------------------------------------------------------------

(f) Developing the concept of the TSR (two-state reactivity concept) in catalytic CH/

C-C bond activation by metal Oxo reagents (with H. Schwarz and D. Schroeder).

• The TSR concept was developed as an answer to a set of puzzling reactivity patterns in the activation of H-H and C-H bonds by FeO+ and other metal-oxo cations (#114,126, 176). The initial ideas developed into a wide-ranging paradigm in bond activation (#176).

• The TSR concept was reviewed in the highlight section of Angewandte Chemie, D.A. Plattner, Angew. Chem. Int. Edit. Engl., 1999, 38, 82.

• The concept paper (# 142), which introduced two-state reactivity into the enzyme field, was chosen as among the 20 most highly cited concept papers since the establishment of the journal.

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(g) A Theory of Reactivity of Cytochrome P450 and Heme Enzymes:

• Since 1998, I introduced two new paradigms into the field: (i) two-state reactivity (TSR), whereby the different spin states of the active species produce different products in predictable proportion (#183,284). This paradigm has already resolved a major controversy in the area of hydroxylation by P450, and is applicable to other oxidative processes, (ii) the chameleon oxidant concept: that describes the behavior of the active species of the enzyme, so-called Compound I that adopts its geometry and electronic structure to the specific protein environment (#187,196,219). We postulated and demonstrated that the interaction of the protein environment with the chameleonic nature of Compound I serves as means by which the enzyme modulates its selectivity. The chameleon oxidant concept shows a potential to reorient this field of enzymatic catalysis.

• The work of the group on the mechanism of P450 hydroxylation and the structure of Compound I was highlighted in Chemistry and Chemical Industry, 2001, 54-6, 680 (the Japanese equivalent of Chem. Eng. News).

• A recent review by one of the P450 field’s leaders (P.R. Ortiz de Montellano, J.J. de Vos, Nat. Prod. 2002, 19, 471-499) write about the two-state reactivity work: "This mechanism is at once as complex, intriguing and satisfying as the chemistry of the P450 enzymes themselves", and ends his review article in the following statement: "Perhaps one of the most useful advances in the recent past has come from computational chemistry, which has provided a two-state reactivity model that readiliy rationalizes the experimental data.".

• The recent reviews of the group were selected; one ( # 267) as one of the 6 yearly papers defined as Editor’s Choice, the other (#284) as "A Hot Paper Selection for the Month of November" (See: Citing URL http://www.esitopics.com/nhp/2006/november-06-Shaik-Kumar-deVisser-Altun-Thiel.html ).
During 2005-2007, paper #289 has been featured thrice in the ACS publication list of "Hot papers":

http://pubs.acs.org/journals/promo/most/hot_papers/index.html
http://pubs.acs.org/journals/chreay/promo/most/hot_papers/sept07.html

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(h) The derivation of "spin inversion" mechanisms in triplet organic reactions.

1978-1981: This work (publications # 12, 15-17) was the first attempt to handle the stereochemistry of triplet photoreactions in a uniform manner, and followed the pioneering study of Salem and Rowland on spin-orbit coupling (SOC) in organic diradicals. The SOC interaction that causes the singlet to triplet (or vice versa) transitions has been converted into molecular distortions typified by type and symmetry, and which are encoded into the stereochemistry of the products. Many unusual features (such as formation of highly strained molecules and the heightened sensitivity to steric effects [more so than in equilibrium conditions] of triplet photochemistry were shown to result from a blend of these mechanisms in a predictable manner.

• The theory was mentioned on p 1024 in T.H. Lowry, S. Richardson, "Mechanism andTheory in Organic Chemistry", 3rd Ed 1987. ). The full potential of the work remains however unexplored.

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(i) Conceptualization and design of "Organic Metals"

1982: The electronic structure of organic metals made from donor acceptor pairs was analyzed, and the localization mechanisms in them were elucidated. The relation between an organic metal and an isomeric charge transfer complex was outlined. It was concluded that an organic metal is the thermodynamically less stable form and should be preferred under nonequilibrium conditions (publication # 30, 51).

• 1982-1992: The ideas of this work have formed a basis for the experimental research of the "Organic Metals Group" at Ben-Gurion University. The organization of the group was initiated by S. Shaik in 1982 when the field of materials and molecular devices in Israel was more or less embryonic. The key ideas of the group were outlined in a seminal 1983 paper in JACS (publication # 36) and are still of relevance to the field of molecular electronics.

The seminal study (#30) that that preceded the strategic idea of preparing "molecular metals" (#36) was formulated some 15 years before the current surge of nanochemistry.

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12. SUMMARY OF CURRENT RESEARCH ACTIVITY

• Progress in chemistry relies on new paradigms and concepts. My goal is to use quantum chemistry in order to develop new paradigms, which can create order in existing data, and make predictions, which guide experiment in new directions.

• Simultaneously with this interest in novel concepts we are also engaged in the examination and shake-up of established concepts, which dictate our current chemical thinking.

• My research problems range from bonding in small molecules to materials and enzymes.

The current research in our group involves a few topics:

(a) New aspects of two-state reactivity (TSR) and multi-state reactivity (MSR). The idea is to devise criteria whereby experimentalists can probe TSR/MSR situations. To this end, we have formulated a blended-TSR theory, which interacts with experimental data and enables to probe TSR/MSR. A recent application to the L. Que catalysts shows that this approach has a potential of making sense of experimental data and spotting TSR situations. Another is a kinetic isotope effect (KIE) probe; here too we have formulated a blended KIE for TSR/MSR situations, and we are trying now to use it for making predictions and testing unusual KIE results obtained in the Que group. In addition, we are exploring new probes on TSR/MSR scenarios – magnetic and electric field dependent stereoselectivity and regioselectivity. Some of our results show spectacular effects.

(b) The group is involved in collaborative research (with R. Neumann) on catalysts made from the poloxometalate cages, which are large systems that are challenging to compute and to understand. We are trying to design new catalysts by computations. Here too there are TSR situations, unusual solvent effects, and a potential for use of electric fields to orient reactivity. Very exciting field!

(c) A major effort of the group goes to the investigation of heme enzymes, human P450s, where we try to understand the essence of cooperative binding in drug metabolism and to design de novo new isozymes, horseradish peroxidase and itspotential conversion to a monooxygentaing enzyme, chloroperoxidase, myoglobin, nitric oxide synathase (where we try to understand the odd electron problem in the second half reaction. In addition we are investigating natural systems like bleomycins, which use iron complexes and exhibit anti carcinogenic activity. All these system have catalytic cycles with many species that are interesting, and all function by means of TSR/MSR.

(d) Part of the group is involved in chemical catalysis by transition metal complexes (e.g., cross coupling, Heck reactions, Rhodium catalysts, etc). A major effort goes to the derivation of a mathematical model for catalytic cycles.

(e) Research on VB ideas continues in the lab, especially on the new bonding ideas (charge-shift bonding, no-pair bonding) and bonding periodicity in metallic clusters.

(f) The group collaborates with W. Wu (Xiamen group) on development of VB methods and their application to chemical reactions.

 

13. POPULR SCIENTIFIC ACTIVITIES & HOBBIES

a) Public lectures on chemistry intended to project to the public the beauty and relevance of

chemistry to mankind. Recent talk entitled: "Chemistry: A Central Pillar of Human Culture."

b) Poetry: published poems (English and Hebrew) and authored a book.

◦ English poems in "Matrix", The University of Washington Poetry Bulletin, Dec 2, 1977

◦ Hebrew poems in "Iton 77"