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1

Cesium fluoride and tetra-n-butylammonium fluoride mediated 1,4-N→O shift of disubstituted phenyl ring of a bicalutamide derivative

Renukadevi Patil, Wei Li, Charles R. Ross II, Elfi Kraka, Dieter Cremer, Michael L. Mohler, James T. Dalton, Duane D. Miller

Journal:

Tetrahedron Letters

Year:

2006

Language:

english

File:

PDF, 118 KB

english, 2006

2

Exact geometries from quantum chemical calculations

Dieter Cremer, Elfi Kraka, Yuan He

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 356 KB

english, 2001

3

Some Thoughts about Bond Energies, Bond Lengths, and Force Constants

Dieter Cremer, Anan Wu, Andreas Larsson, Elfi Kraka

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 190 KB

english, 2000

4

Structure of the chlorobenzene–argon dimer: Microwave spectrum and ab initio analysis

Oh, Jung Jin, Park, Inhee, Wilson, Robb J., Peebles, Sean A., Kuczkowski, Robert L., Kraka, Elfi, Cremer, Dieter

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 428 KB

english, 2000

5

Insights into the mechanisms of chemical reactions. Reaction paths for chemical reactions

Dunning, Thom. H., Kraka, Elfi, Eades, Robert A.

Journal:

Faraday Discussions of the Chemical Society

Year:

1987

Language:

english

File:

PDF, 1.19 MB

english, 1987

6

Nearly Degenerate Isomers of C(BH) 2 : Cumulene, Carbene, or Carbone?

Barua, Shiblee R., Allen, Wesley D., Kraka, Elfi, Jerabek, Paul, Sure, Rebecca, Frenking, Gernot

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

7

Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States

Kraka, Elfi, Cremer, Dieter

Journal:

Accounts of Chemical Research

Year:

2010

Language:

english

File:

PDF, 5.45 MB

english, 2010

8

Electron correlation and the self-interaction error of density functional theory

POLO, VICTOR, KRAKA, ELFI, CREMER, DIETER

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 1.85 MB

english, 2002

9

The microwave spectrum, ab initio analysis, and structure of the fluorobenzene–hydrogen chloride complex

Sanz, M. Eugenia, Antolı́nez, Sonia, Alonso, José L., López, Juan C., Kuczkowski, Robert L., Peebles, Sean A., Peebles, Rebecca A., Boman, Faith C., Kraka, Elfi, Cremer, Dieter

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 583 KB

english, 2003

10

Vibrational Properties of the Isotopomers of the Water Dimer Derived from Experiment and Computations

Kalescky, Robert, Zou, Wenli, Kraka, Elfi, Cremer, Dieter

Journal:

Australian Journal of Chemistry

Year:

2014

Language:

english

File:

PDF, 365 KB

english, 2014

11

A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory

Verma, Niraj, Tao, Yunwen, Zou, Wenli, Chen, Xia, Chen, Xin, Freindorf, Marek, Kraka, Elfi

Journal:

Year:

2020

File:

PDF, 911 KB

2020

12

PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids

Tao, Yunwen, Zou, Wenli, Nanayakkara, Sadisha, Kraka, Elfi

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.45 MB

2020

13

Diabatic ordering of vibrational normal modes in reaction valley studies

Konkoli, Zoran, Cremer, Dieter, Kraka, Elfi

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 274 KB

english, 1997

14

Application of quadratic CI with singles, doubles, and triples (QCISDT): An attractive alternative to CCSDT

Zhi He, Elfi Kraka, Dieter Cremer

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 1.16 MB

english, 1996

15

1,4-Didehydrobenzol

Ralph Marquardt, Andreas Balster, Wolfram Sander, Elfi Kraka, Dieter Cremer, J. George Radziszewski

Journal:

Angewandte Chemie

Year:

1998

Language:

german

File:

PDF, 135 KB

german, 1998

16

p-Benzyne

Ralph Marquardt, Andreas Balster, Wolfram Sander, Elfi Kraka, Dieter Cremer, J. George Radziszewski

Journal:

Angewandte Chemie International Edition

Year:

1998

Language:

english

File:

PDF, 122 KB

english, 1998

17

The para-didehydropyridine, para-didehydropyridinium, and related biradicals—a contribution to the chemistry of enediyne antitumor drugs

Elfi Kraka, Dieter Cremer

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 371 KB

english, 2001

18

4-Oxo-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene—A Highly Electrophilic Triplet Carbene

Wolfram Sander, Rolf Hübert, Elfi Kraka, Jürgen Gräfenstein, Dieter Cremer

Journal:

Chemistry - A European Journal

Year:

2000

Language:

english

File:

PDF, 254 KB

english, 2000

19

Gefaltete Strukturen von 1,3-Dihydro-1,3-diboreten und Bicyclobutan-2,4-dion: Nicht-planare 2π-Hückel-aromatische Moleküle

Prof. Dr. Paul von Ragué Schleyer, Dr. Peter H. M. Budzelaar, Dieter Cremer, Elfi Kraka, Priv.-Doz. Dr. D. Cremer, Dr. E. Kraka

Journal:

Angewandte Chemie

Year:

1984

Language:

german

File:

PDF, 233 KB

german, 1984

20

Chemische Bindungen ohne Bindungselektronendichte -reicht die Differenzdichteanalyse zur Bindungsbeschreibung aus?

Priv.-Doz. Dr. Dieter Cremer, Dr. Elfi Kraka

Journal:

Angewandte Chemie

Year:

1984

Language:

german

File:

PDF, 345 KB

german, 1984

21

3,8-Methanoaza[10]annulen (Homoisochinolin)

Dr. Werner Tückmantel, Gertraud Andree, Andreas Seidel, Dr. Hans Schmickler, Dr. Johann Lex, Dr. Elfi Kraka, Michael Haug, Prof. Dr. Dieter Cremer, Prof. Dr. Emanuel Vogel

Journal:

Angewandte Chemie

Year:

1985

Language:

german

File:

PDF, 383 KB

german, 1985

22

2,4-Didehydrophenol — erster IR-spektroskopischer Nachweis eines meta-Arins

Götz Bucher, Prof. Dr. Wolfram Sander, Prof. Dr. Elfi Kraka, Prof. Dr. Dieter Cremer

Journal:

Angewandte Chemie

Year:

1992

File:

PDF, 516 KB

1992

23

1, 3-Didehydrobenzol (meta-Benzin)

Ralph Marquardt, Prof. Dr. Wolfram Sander, Prof. Dr. Elfi Kraka

Journal:

Angewandte Chemie

Year:

1996

File:

PDF, 359 KB

1996

24

Puckered Structures of 1,3-Dihydro-1,3-diboretes and Bicyclobutane-2,4-dione: Nonplanar Hückel 2π-Electron Aromatic Molecules

Prof. Dr. Paul von Ragué Schleyer, Dr. Peter H. M. Budzelaar, Priv.-Doz. Dr. Dieter Cremer, Dr. Elfi Kraka

Journal:

Angewandte Chemie International Edition

Year:

1984

Language:

english

File:

PDF, 244 KB

english, 1984

25

Chemical Bonds without Bonding Electron Density — Does the Difference Electron-Density Analysis Suffice for a Description of the Chemical Bond?

Priv.-Doz. Dr. Dieter Cremer, Dr. Elfi Kraka

Journal:

Angewandte Chemie International Edition

Year:

1984

Language:

english

File:

PDF, 287 KB

english, 1984

26

3,8-Methanoaza[10]annulene (Homoisoquinoline)

Dr. Werner Tückmantel, Gertraud Andree, Andreas Seidel, Dr. Hans Schmickler, Dr. Johann Lex, Dr. Elfi Kraka, Michael Haug, Prof. Dr. Dieter Cremer, Prof. Dr. Emanuel Vogel

Journal:

Angewandte Chemie International Edition

Year:

1985

Language:

english

File:

PDF, 399 KB

english, 1985

27

2,4-Didehydrophenol—First Proof of a meta-Aryne by IR Spectroscopy

Dipl.-Chem. Götz Bucher, Prof. Wolfram Sander, Prof. Elfi Kraka, Prof. Dieter Cremer

Journal:

Angewandte Chemie International Edition

Year:

1992

Language:

english

File:

PDF, 487 KB

english, 1992

28

1,3-Didehydrobenzene (m-Benzyne)

Dipl.-Chem. Ralph Marquardt, Prof. Dr. Wolfram Sander, Prof. Dr. Elfi Kraka

Journal:

Angewandte Chemie International Edition

Year:

1996

Language:

english

File:

PDF, 382 KB

english, 1996

29

The Reactivity of Calicheamicin γ1I in the Minor Groove of DNA: The Decisive Role of the Environment

Elfi Kraka, Tell Tuttle, Dieter Cremer

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 905 KB

english, 2007

30

ChemInform Abstract: Computer Design of Anticancer Drugs. A New Enediyne Warhead.

Elfi Kraka, Dieter Cremer

Journal:

Year:

2000

File:

PDF, 23 KB

2000

31

Mechanism and Dynamics of Organic Reactions: 1,2-H Shift in Methylchlorocarbene

Elfi Kraka, Dieter Cremer

Journal:

Year:

2003

File:

PDF, 50 KB

2003

32

Structure determination of chiral sulfoxide in diastereomeric bicalutamide derivatives

Wei Li, Dong Jin Hwang, Dieter Cremer, Hyun Joo, Elfi Kraka, Juhyun Kim, Charles R. Ross II, Viet Q. Nguyen, James T. Dalton, Duane D. Miller

Journal:

Year:

2009

Language:

english

File:

PDF, 423 KB

english, 2009

33

Can One Assess the π Character of a C–C Bond with the Help of the NMR Spin–Spin Coupling Constants?

Dieter Cremer, Elfi Kraka, Anan Wu, Wolfgang Lüttke

Journal:

Year:

2004

Language:

english

File:

PDF, 460 KB

english, 2004

34

Bonding in Mercury Molecules Described by the Normalized Elimination of the Small Component and Coupled Cluster Theory

Dieter Cremer, Elfi Kraka, Michael Filatov

Journal:

Year:

2008

Language:

english

File:

PDF, 317 KB

english, 2008

35

Characterization of CF Bonds with Multiple-Bond Character: Bond Lengths, Stretching Force Constants, and Bond Dissociation Energies

Elfi Kraka, Dieter Cremer

Journal:

Year:

2009

Language:

english

File:

PDF, 336 KB

english, 2009

36

The carbonyl oxide-aldehyde complex: a new intermediate of the ozonolysis reaction

Dieter Cremer, Elfi Kraka, M.L. McKee, T.P. Radharkrishnan

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 219 KB

english, 1991

37

A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies

Dieter Cremer, Jürgen Gauss, Elfi Kraka, John F. Stanton, Rodney J. Bartlett

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 884 KB

english, 1993

38

Ortho-, meta-, and para-benzyne. A comparative CCSD (T) investigation

Elfi Kraka, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 726 KB

english, 1993

39

Propinal O-oxide

Stefan Wierlacher, Wolfram Sander, Claudia Marquardt, Elfi Kraka, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 484 KB

english, 1994

40

Formation of OH radicals in the gas phase ozonolysis of alkenes: the unexpected role of carbonyl oxides

Roland Gutbrod, Ralph N. Schindler, Elfi Kraka, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 534 KB

english, 1996

41

Dimesitylketone O-oxide: verification of an unusually stable carbonyl oxide by NMR chemical shift calculations

Elfi Kraka, Carlos P. Sosa, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 525 KB

english, 1996

42

Homolytic dissociation energies from GVB-LSDC calculations

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 429 KB

english, 1992

43

Environmental effects on molecular conformation: Bicalutamide analogs

Hyun Joo, Elfi Kraka, Dieter Cremer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 620 KB

english, 2008

44

Comparison of Ni, Pd, Pt complexes of N,N-bis(dialkylphosphinomethyl)aminomethane: A DFT study

Ahmet Koseoğlu, Elfi Kraka, Osman Serindağ, Tereza Varnali

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 242 KB

english, 2009

45

The ozone–acetylene reaction: concerted or non-concerted reaction mechanism? A quantum chemical investigation

Dieter Cremer, Elfi Kraka, Ramon Crehuet, Josep Anglada, Jürgen Gräfenstein

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 135 KB

english, 2001

46

m-Benzyne and bicyclo[3.1.0]hexatriene – which isomer is more stable? – a quantum chemical investigation

Elfi Kraka, Josep Anglada, Angelica Hjerpe, Michael Filatov, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 244 KB

english, 2001

47

Influence of the self-interaction error on the structure of the DFT exchange hole

Victor Polo, Jürgen Gräfenstein, Elfi Kraka, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 244 KB

english, 2002

48

The Bergman reaction of dynemicin A – a quantum chemical investigation

Bodil Ahlström, Elfi Kraka, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 252 KB

english, 2002

49

A CCSD(T) and DFT investigation of m-benzyne and 4-hydroxy-m-benzyne

Elfi Kraka, Dieter Cremer, Götz Bucher, Holger Wandel, Wolfram Sander

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 519 KB

english, 1997

50

Trimesitylsilylium cation verification of a free silylium cation in solution by NMR chemical shift calculations

Elfi Kraka, Carlos P. Sosa, Jürgen Gräfenstein, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 552 KB

english, 1997