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51

aci-Nitrodiphenylmethane: A Hydrogen-Bonded Dimer

Prof. Dr. Hans Bock, Dipl.-Chem. Rüdiger Dienelt, Dipl.-Chem. Holger Schödel, Dr. Zdenek Havlas, Dr. Eberhardt Herdtweck, Prof. Dr. Wolfgang A. Herrmann

Journal:

Angewandte Chemie International Edition

Year:

1993

Language:

english

File:

PDF, 393 KB

english, 1993

52

Monoclinic and Triclinic Tetraisopropyl-p-phenylenediamine: To what Extent do nN/π Interactions Determine Structures?

Prof. Dr. Hans Bock, Dipl.-Chem. Ilka Göbel, Dipl.-Chem. Christian Näther, Dr. Zdenek Havlas, Prof. Dr. Angelo Gavezzotti, Dr. Giuseppe Filippini

Journal:

Angewandte Chemie International Edition

Year:

1993

Language:

english

File:

PDF, 517 KB

english, 1993

53

Ether-Solvated Sodium Ions in Salts Containing π-Hydrocarbon Anions: Crystallization, Structures, and Semiempirical Solvation Energies

Prof. Dr. Hans Bock, Dipl.-Chem. Christian Näther, Dr. Zdenek Havlas, Dipl.-Chem. Andreas John, Dipl.-Chem. Claudia Arad

Journal:

Angewandte Chemie International Edition

Year:

1994

Language:

english

File:

PDF, 489 KB

english, 1994

54

Orthorhombic and Monoclinic 2,3,7,8-Tetramethoxythianthrene: Small Structural Difference–Large Lattice Change

Prof. Dr. Hans Bock, Dipl.-Chem. Andreas Rauschenbach, Dipl.-Chem. Christian Näther, Dr. Zdenek Havlas, Prof. Dr. Angelo Gavezzotti, Dr. Guiseppe Filippini

Journal:

Angewandte Chemie International Edition

Year:

1995

Language:

english

File:

PDF, 389 KB

english, 1995

55

The Lipophilically Wrapped Polyion Aggregate {H120C144O24(OP)2N−Na}, a Hexameric Sodium Tetraphenyl Imidodiphosphate Containing an [Na6O12] Core in a Hydrocarbon Ellipsoid

Prof. Dr. Hans Bock, Dipl.-Chem. Holger Schödel, Dr. Zdenek Havlas, Prof. Dr. Eckhard Herrmann

Journal:

Angewandte Chemie International Edition

Year:

1995

Language:

english

File:

PDF, 412 KB

english, 1995

56

[{Na+(thf)2}4(rubrene4−)]: Crystallization and Structure Determination of a Contact-Ion Quintuple for the First π-Hydrocarbon Tetraanion

Prof. Dr. Hans Bock, Dipl.-Chem. Katayoun Gharagozloo-Hubmann, Dr. Christian Näther, Dipl.-Chem. Norbert Nagel, Dr. Zdenek Havlas

Journal:

Angewandte Chemie International Edition

Year:

1996

Language:

english

File:

PDF, 254 KB

english, 1996

57

News from an Old Ligand: The Triple-Decker Ion Triple, Tris([18]Crown-6)-disodium Bis(tetraphenycyclopentadienide)

Prof. Dr. Hans Bock, Dr. Tim Hauck, Dr. Christian Näther, Dr. Zdenek Havlas

Journal:

Angewandte Chemie International Edition

Year:

1997

Language:

english

File:

PDF, 303 KB

english, 1997

58

1,2-Diphenylbenzene Dianion: Alkali-Metal Salts with Drastically Spread C6 Rings

Hans Bock, Zdenek Havlas, Katayoun Gharagozloo-Hubmann, Sven Holl, Mark Sievert

Journal:

Angewandte Chemie International Edition

Year:

2003

Language:

english

File:

PDF, 309 KB

english, 2003

59

Thianthren-Radikalkation-Tetrachloroaluminat

Hans Bock, Andreas Rauschenbach, Christian Näther, Markus Kleine, Zdenek Havlas

Journal:

European Journal of Inorganic Chemistry

Year:

1994

File:

PDF, 643 KB

1994

60

Interactions in Molecular Crystals, 118. The Sodium(benzo-15-crown-5) Salt of 2, 6-Di(tert-butyl)-4-methylphenol, a Sodium Phenolate with an Extremely Short Na+…O− Distance: Structure and Density Functional Calculations

Hans Bock, Rüdiger Dienelt, Christian Näther, Zdenek Havlas

Journal:

European Journal of Inorganic Chemistry

Year:

1997

Language:

english

File:

PDF, 482 KB

english, 1997

61

Molecular Design of Specific Metal-Binding Peptide Sequences from Protein Fragments: Theory and Experiment

Milan Kožíšek, Aleš Svatoš, Miloš Buděšínský, Alexander Muck, Mikael C. Bauer, Pavel Kotrba, Tomáš Ruml, Zdeněk Havlas, Sara Linse, Lubomír Rulíšek

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 743 KB

english, 2008

62

ChemInform Abstract: Chlorofluoroacetic Acid as a Highly Versatile Derivatizing Agent: Assignment of Stereochemistry to Esters of Chiral Alcohols.

Josef Ruzicka, Ludvik Streinz, David Saman, Zdenek Havlas, Zdenek Wimmer, Marie Zarevucka, Bohumir Koutek, Ladislav Leseticky

Journal:

Year:

2000

File:

PDF, 29 KB

2000

63

ChemInform Abstract: Crystal Structure of n-Bu3Sn+ CB11Me12-.

Ilya Zharov, Benjamin T. King, Zdenek Havlas, Arthur Pardi, Josef Michl

Journal:

Year:

2001

File:

PDF, 29 KB

2001

64

Interaction of Carboranes with Biomolecules: Formation of Dihydrogen Bonds

Jindřich Fanfrlík, Martin Lepšík, Dominik Horinek, Zdeněk Havlas, Pavel Hobza

Journal:

Year:

2006

Language:

english

File:

PDF, 214 KB

english, 2006

65

Alkyl Shifts between Transition Metals and Coordinated Main Group Atoms

J. V. Ortiz, Zdenêk Havlas, Roald Hoffmann

Journal:

Helvetica Chimica Acta

Year:

1984

Language:

english

File:

PDF, 660 KB

english, 1984

66

The mass spectra of organic compounds. 8th Communication. 1-Buten-3-yn-2-ol. A new kinetically unstable C4H4O isomer

František Tureček, ZdenêK Havlas, Francis Maquin, Tino Gäumann

Journal:

Helvetica Chimica Acta

Year:

1986

Language:

english

File:

PDF, 517 KB

english, 1986

67

Single-Crystal Structure of the Solvent-Separated Radical Ion Pair [9,10-diphenylanthracene.⊖][Na⊕(THF)6] and its implication for cation solvation

Hans Bock, Andreas John, Christian Näther, Zdenek Havlas, Eva Mihokova

Journal:

Helvetica Chimica Acta

Year:

1994

Language:

english

File:

PDF, 502 KB

english, 1994

68

Elektronentransfer und Ionenpaar-Bildung. 40. Mitteilung. Einkristall-Struktur von Bis(Natrium-1,1′-Biphenyl-2-thiolat-Diglyme): Ein Zwischenprodukt der reduktiven Ringöffnung von Dibenzothiophen

Hans Bock, Claudia Arad, Christian Näther, Zdenek Havlas, Ilka Göbel, Andreas John, Markus Kleine

Journal:

Helvetica Chimica Acta

Year:

1995

File:

PDF, 687 KB

1995

69

Wechselwirkungen in Kristallen. 106. Mitteilung. Die Klaviatur der Na⊕-Koordinationszahlen in ihren Carbazolanion-Salzen

Hans Bock, Claudia Arad, Christian Nather, Zdenek Havlas

Journal:

Helvetica Chimica Acta

Year:

1997

File:

PDF, 851 KB

1997

70

Interaction of Lysine-Alanine-Alanine tripeptide with a fragment of DNA: An empirical potential study

Pavel Hobza, Dana Nachtigallová, Zdeněk Havlas, Petr Maloň, Jaroslav Šponar

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 609 KB

english, 1991

71

Wechselwirkungen in Molekülkristallen, 111. Kristallzüchtung und Strukturbestimmung von Donator/Akzeptor-Komplexen aus 1,2,4,5-Tetrakis(alkylthio)benzolen und Brom oder Iod

Hans Bock, Andreas Rauschenbach, Christian Näther, Markus Kleine, Zdenek Havlas

Journal:

European Journal of Organic Chemistry

Year:

1996

File:

PDF, 1.00 MB

1996

72

Interactions in crystals. LXXXIII. The structures of 1,2,4,5-tetrakis(trimethylsilyl)benzene and of its solvent-separated radical anion salt [Na⊕(H3COCH2CHn2OCH3)3] [((H3C)3Si)4H2C6·⊖]

Hans Bock, Manssur Ansari, Norbert Nagel, Zdenek Havlas

Journal:

Journal of Organometallic Chemistry

Year:

1995

Language:

english

File:

PDF, 660 KB

english, 1995

73

Crystallization and structure of hexameric aci-9-nitrofluorene-potassium containing a lipophilically wrapped polyion aggregate [K⊕6(O12)⊖6] 1,2

Hans Bock, Rüdiger Dienelt, Holger Schödel, Zdenek Havlas

Journal:

Tetrahedron Letters

Year:

1995

Language:

english

File:

PDF, 273 KB

english, 1995

74

On the electronic structure of a dianion, a radical anion, and a neutral biradical (HB)11CCCC(BH)11 carborane dimer

Josep M. Oliva, Luis Serrano-Andrés, Zdeněk Havlas, Josef Michl

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 2.27 MB

english, 2009

75

Anti-hydrogen bond between chloroform and fluorobenzene

Pavel Hobza, Vladimı́r Špirko, Zdeněk Havlas, Konstantin Buchhold, Bernd Reimann, Hans-Dieter Barth, Bernhard Brutschy

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 138 KB

english, 1999

76

Carbazole deprotonation by sodium metal mirror in various ethers: Structures with Na+-coordination numbers 3 and 4 to 7

Hans Bock, Claudia Arad, Christian Näther, Zdenek Havlas

Journal:

Journal of Organometallic Chemistry

Year:

1997

Language:

english

File:

PDF, 460 KB

english, 1997

77

Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins

Lubomír Rulíšek, Zdeněk Havlas

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 119 KB

english, 2003

78

Improper, blue-shifting hydrogen bond

Pavel Hobza, Zdenek Havlas

Journal:

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

Year:

2002

Language:

english

File:

PDF, 329 KB

english, 2002

79

The fluoroform⋯ethylene oxide complex exhibits a C–H⋯O anti-hydrogen bond

Pavel Hobza, Zdeněk Havlas

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 102 KB

english, 1999

80

Sexual Attraction in the Silkworm Moth: Nature of Binding of Bombykol in Pheromone Binding Protein—An Ab Initio Study

Vojtěch Klusák, Zdeněk Havlas, Lubomı́r Rulı́šek, Jiřı́ Vondrášek, Aleš Svatoš

Journal:

Chemistry & Biology

Year:

2003

Language:

english

File:

PDF, 214 KB

english, 2003

81

Interactions between Allosteric Modulators and 4-DAMP and Other Antagonists at Muscarinic Receptors: Potential Significance of the Distance between the N and Carboxyl C Atoms in the Molecules of Antagonists

Michaela Lysíková, Zdeněk Havlas, Stanislav Tuček

Journal:

Neurochemical Research

Year:

2001

Language:

english

File:

PDF, 658 KB

english, 2001

82

Higher Metal−Ligand Coordination in the Catalytic Site of Cobalt-Substituted Thermoanaerobacter brockii Alcohol Dehydrogenase Lowers the Barrier for Enzyme Catalysis†

Kleifeld, Oded, Rulíšek, Lubomír, Bogin, Oren, Frenkel, Anatoly, Havlas, Zdeněk, Burstein, Yigal, Sagi, Irit

Journal:

Year:

2004

Language:

english

File:

PDF, 131 KB

english, 2004

83

Spin-orbit coupling in organic biradicals: zero-field splitting in triplet tetramethyleneethane

Zdeněk Havlas, Josef Michl

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1000 KB

english, 1997

84

Trimorphism of 4,4′-Di(tert.-butyl)-biphenyl: structural, thermodynamic and kinetic aspects

Christian Näther, Inke Jeß, Zdenek Havlas, Michael Bolte, Norbert Nagel, Sabine Nick

Journal:

Solid State Sciences

Year:

2002

Language:

english

File:

PDF, 925 KB

english, 2002

85

Regular polyhedral molecules. P20 and its inclusion compounds

Rulísek, Lubomír, Havlas, Zdenek, Hermánek, Stanislav, Plesek, Jaromír

Journal:

Canadian Journal of Chemistry

Year:

1998

File:

PDF, 77 KB

1998

86

Solvent-Shared and Solvent-Separated Ion Multiples of Perylene Radical Anions and Dianions: An Exemplary Case of Alkali Metal Cation Solvation

Näther, Christian, Bock, Hans, Havlas, Zdenek, Hauck, Tim

Journal:

Organometallics

Year:

1998

Language:

english

File:

PDF, 347 KB

english, 1998

87

The CH ? O hydrogen bond adduct of two trinitromethanes to dioxane

Bock, Hans, Dienelt, R�diger, Sch�del, Holger, Havlas, Zdenek

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1993

Language:

english

File:

PDF, 204 KB

english, 1993

88

MBPT And coupled-cluster activation barriers. The model SN2 reaction: H−+CH3F*lrhar2;CH4+F−

Miroslav Urban, Geerd H.F. Diercksen, Ivan Černušák, Zdeněk Havlas

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 276 KB

english, 1989

89

The effect of geometry optimization on the reaction barrier height: SCF and MP2 studies of the dissociation and isomerization reactions of formaldehyde

Zdeněk Havlas, Tomáš Kovář, Rudolf Zahradník

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1986

Language:

english

File:

PDF, 306 KB

english, 1986

90

Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study

Zahradník, Rudolf, Srnec, Martin, Havlas, Zdeněk

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2005

Language:

english

File:

PDF, 211 KB

english, 2005

91

Search for a Small Chromophore with Efficient Singlet Fission: Biradicaloid Heterocycles

Akdag, Akin, Havlas, Zdeněk, Michl, Josef

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 1.49 MB

english, 2012

92

Racemization Barriers of 1,1‘-Binaphthyl and 1,1‘-Binaphthalene-2,2‘-diol: A DFT Study

Meca, Luděk, Řeha, David, Havlas, Zdeněk

Journal:

Journal of Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 139 KB

english, 2003

93

Theoretical Studies of Metal Ion Selectivity. 1. DFT Calculations of Interaction Energies of Amino Acid Side Chains with Selected Transition Metal Ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ )

Rulíšek, Lubomír, Havlas, Zdeněk

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 153 KB

english, 2000

94

Toward Designed Singlet Fission: Solution Photophysics of Two Indirectly Coupled Covalent Dimers of 1,3-Diphenylisobenzofuran

Johnson, Justin C., Akdag, Akin, Zamadar, Matibur, Chen, Xudong, Schwerin, Andrew F., Paci, Irina, Smith, Millicent B., Havlas, Zdeněk, Miller, John R., Ratner, Mark A., Nozik, Arthur J., Michl, Josef

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 610 KB

english, 2013

95

Aromatic Substitution with Hypercloso C(BCH 3 ) 11 : A New Mechanism

Vyakaranam, Kamesh, Havlas, Zdenek, Michl, Josef

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 75 KB

english, 2007

96

The Nature of Improper, Blue-Shifting Hydrogen Bonding Verified Experimentally

van der Veken, Benjamin J., Herrebout, Wouter A., Szostak, Roman, Shchepkin, Dimitrij N., Havlas, Zdenek, Hobza, Pavel

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 53 KB

english, 2001

97

Substituent Effect on exo Stereoselectivity in the 1,3-Dipolar Cycloaddition Reaction of Tulipalin A with Nitrile Ylides

Melša, Petr, Čajan, Michal, Havlas, Zdeněk, Mazal, Ctibor

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 196 KB

english, 2008

98

Theoretical Studies of Metal Ion Selectivity. 3. A Theoretical Design of the Most Specific Combinations of Functional Groups Representing Amino Acid Side Chains for the Selected Metal Ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ ) †

Rulíšek, Lubomír, Havlas, Zdeněk

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 230 KB

english, 2003

99

Spin-Orbit Coupling in Biradicals. 4. Zero-Field Splitting in Triplet Nitrenes, Phosphinidenes, and Arsinidenes

Havlas, Zdeněk, Kývala, Mojmír, Michl, Josef

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2003

Language:

english

File:

PDF, 73 KB

english, 2003

100

Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran

Ryerson, Joseph L., Schrauben, Joel N., Ferguson, Andrew J., Sahoo, Subash Chandra, Naumov, Panče, Havlas, Zdenĕk, Michl, Josef, Nozik, Arthur J., Johnson, Justin C.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 4.76 MB

english, 2014

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