Physical Chemistry - Al-Shamery

Publications

88

Simulation of NMR Chemical Shifts in Heterocycles – A Method Evaluation
A. Buß, R. Koch
J. Mol. Model. accepted

87

Twisted C=C Double Bonds with very low Rotational Barriers in Dioxanediones and Isoxazolones Determined by Low-Temperature Dynamic NMR Spectroscopy and Computational Chemistry
C. Wentrup, R. Koch, E. Kleinpeter
Eur. J. Org. Chem. (2016) 4985-4990

86

Raman and SERS Study of N-Acetyl-5-methoxytryptamine, melatonin - The influence of the different molecular fragments on the SERS effect
G. Diaz Fleming, J. Muñoz Perez, J. Llanos Cabrerac, R. Koch
Vibrat. Spect. 80 (2015) 70-78

85

α-Oxo-Iminoxyls of Isoxazolones, Pyrazolones and 1,2,3-Triazolone
R. Koch, H.-J. Wollweber, H. Müller-Starke,
C. Wentrup
Eur. J. Org. Chem. (2015) 5143-5149

84

Oximes in the Isoxazolone, Pyrazolone, and 1,2,3-Triazolone Series: Experimental and Computational Investigation of Energies and Structures of E/Z Isomers of α–Oxo-Oximes in the Gas-Phase and in Solution
R. Koch, H.-J. Wollweber, C. Wentrup
Aust. J. Chem. 68 (2015) 1329-1335

83

’Green’ Synthesis of 2-Substituted 6-Hydroxy-[3H]-pyrimidin-4-ones and 4,6-Dichloropyrimidines: Improved Strategies and Mechanistic Study
A. Opitz, W. Sulger, E. Daltrozzo, R. Koch
Aust. J. Chem. 68 (2015) 814-824

82

Ketene–Ketene Interconversion. 6-Carbonylcyclohexa-2,4-dienone–Hepta-1,2,4,6-tetraene-1,7-dione–6-Oxocyclohexa-2,4-dienylidene and Wolff Rearrangement to Fulven-6-one
R. Koch, R. J. Blanch, C. Wentrup
J. Org. Chem. 79 (2014) 6978-6986

81

Formation of Allenyl Ketones, 3-Ethynylcoumarins, and Aryl- Furyl- and Thienylfurans by FVT of 3-Methylidene-furan-2(3H)-ones
R. Koch, H. M. Berstermann, C. Wentrup
J. Org. Chem. 79 (2014) 65-71

80

Zwitterionic 1,3-Shift Intermediates in the Interconversions of (Thio)carbamoyl Isocyanates and Carbamoyl Iso(thio)cyanates, R2N-CX-NCO R2N-CO-NCX and in Carbamoyl Ketenes R2N-CO-CH=C=O
R. Koch, C. Wentrup
Eur. J. Org. Chem. (2013) 7914-792
1

79

IR, Raman and SERS Spectral Analysis and DFT Calculations on the Herbicide O,S-Dimethyl phosphoramidothioate, Metamidophos
G. Diaz Fleming, J. Villagrán, R. Koch
Spectrochimica Acta Part A 114 (2013) 120-128

78

Rearrangements of Acyl, Thioacyl, and Imidoyl (Thio)cyanates to Iso(thio)cyanates, Acyl Iso(thio)cyanates to (Thio)acyl Isocyanates, and ImidoylIso(thio)cyanates to (Thio)acyl Carbodiimides, RCX-YCN ↔  RCX-NCY ↔ RCY-NCX ↔ RCY-XCN (X and Y = O, S, NR’)
R. Koch, C. Wentrup
J. Org. Chem. 78 (2013) 1802-1810

77

Initiation of Radical Chain Reactions of Thiol Compounds and Alkenes without any Added Initiator: Thiol-Catalyzed cis/trans Isomerization ofMethyl Oleate
U. Biermann, W. Butte, R. Koch, P. A. Fokou, O. Türünç, M. A. R. Meier, J. O. Metzger
Chem. Eur. 18 (2012) 8201-8207

76

[3,3]-Sigmatropic Shifts and Retro-ene Rearrangements in Cyanates, Isocyanates, Thiocyanates, and Isothiocyanates of the Form RX-YCN and RX-NCY
R. Koch, J. J. Finnerty, S.Murali, C. Wentrup
J. Org. Chem. 77 (2012) 1749-1759

75

Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethylphosphorodithioate, dimethoate
G. Diaz Fleming, F. Celis, A. Aracena, M. Campos-Vallette, A. E. Aliaga, R. Koch
Spectrochimica Acta Part A 89 (2012) 222-230

74

Rearrangements and Interconversions of Heteroatom-Substituted Isocyanates, Isothiocyanates, Nitrile Oxides and Nitrile Sulfides, RX-NCY and RY-CNX
R. Koch, J. J. Finnerty, C. Wentrup
J.
Org. Chem. 76 (2011) 6024-6029

73

Raman, infrared, SERS and theoretical study of 3-(1-phenylpropan-2-ylamino)propanenitrile, fenproporex
G. Diaz Fleming, F. Célis, M. Campos-Vallette, A. E. Aliaga, M. Escobar, R. Koch
J. Raman Spec. 42 (2011) 1497-1504

72

Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR Chemical Shifts – A DFT investigation: Relevance to Renu-Seeram Bio Solar Cell
R. Koch, A. S. Lipton, S. Filipek, V. Renugopalakrishnan
J. Mol. Model. 17 (2011) 1467-1472

71

Amino-, Alkoxy-, and Alkylthio-Isocyanates and –Isothiocyanates, RX-NCY, and Their Isomers and Rearrangements
C. Wentrup, J. J. Finnerty, R. Koch
Curr. Org. Chem. 15 (2011)
1745-1759

70

The SAMP Alkylation: A Computational Study
R. Koch
Org. Biomol. Chem. 9 (2011) 2885-2891

69

Cumulene Rearrangements: Ketene–Ketene, Isocyanate–Isocyanate, Thioketene–Ketene, Imidoylketene–Ketenimine, and Ketene–Allene Rearrangements
C. Wentrup, J. J. Finnerty, R. Koch
Curr. Org. Chem. 14 (2010) 1586-1599

68

Accurate calculated optical properties of substituted quaterphenylenes nanofibers
J. J. Finnerty, R. Koch
J. Phys. Chem. A 114 (2010) 474-480

67

Surface-enhanced Raman scattering and density functional theory studies of bis(4-aminophenyl)sulfone
G. Diaz Fleming, F. Célis, C. Fredes, M. Campos-Vallette, A. E. Aliaga, R. Koch
J. Raman Spec. 41 (2010) 160–166

66

Highly Twisted C=C Double Bonds in 4-Methyleneisoxazolones
D. Kvaskoff, P. V. Bernhardt, R. Koch, C. Wentrup
Aust.
J. Chem. 62 (2009) 10681078

65

Experimental and theoretical Raman and surface-enhanced Raman scattering study of cysteine
G. Diaz F., J. J. Finnerty, M. Campos-Vallette, F. Célis, A. E.  Aliaga, C. Fredes, R. Koch
J. Raman Spec. 40 (2009) 632–638

64

Mechanism of the Intramolecular Hydroamination of Alkenes Catalyzed by Neutral Indenyltitanium Complexes: A DFT Study
C. Müller, R. Koch, S. Doye
Chem. Eur. J.
14 (2008) 10430–10436

63

Twisted Push-Pull Ethylenes
R. N. Veedu, P. V. Bernhardt, R. Koch, C. Wentrup
Aust. J. Chem.
61 (2008) 805–812

62

Reaction of Iminopropadienones with Amines – Mechanistic Explanations of Zwitterionic Intermediate, Ketene and Ketenimine Formation
R. Koch, J. J. Finnerty, T. Bruhn, F. Borget, C. Wentrup
J. Phys. Chem. A
112 (2008) 8999–9004

61

Reaction of Iminopropadienones with Amines - Formation of Zwitterionic Intermediates, Ketenes and Ketenimines
R. N. Veedu, O. J. Kokas, I. Couturier-Tamburelli, R. Koch, J.-P. Aycard, F. Borget, C. Wentrup
J. Phys. Chem. A 112 (2008) 9742–9750

60

Theoretical Surface-Enhanced Raman Spectra study of substituted benzenes: II. Density Functional Theoretical SERS modelling of o-, m-, and p-methoxybenzonitrile
G. Diaz Fleming, I. Golsio, A. Aracena, F. Celis, L. Vera, R. Koch, M. Campos-Vallette
Spectrochimica Acta Part A 71 (2008) 1074–1079

59

Theoretical Surface-Enhanced Raman Spectra study of substituted benzenes: I. Density Functional Theoretical SERS modelling of benzene and benzonitrile
G. Diaz Fleming, I. Golsio, A. Aracena, F. Celis, L. Vera, R. Koch, M. Campos-Vallette
Spectrochimica Acta Part A 71 (2008) 1049–1055

58

Theoretical Study on the non-linear optical properties of phenylenes and influencing factors
R. Koch, J. J. Finnerty, T. Bruhn
J. Phys.Org. Chem.
21 (2008) 954–962

57

Synthesis of Monofunctionalized p-Quaterphenyls
I. Wallmann, M. Schiek, R. Koch, A. Lützen
Synthesis 15 (2008) 2446–2450

56

Theoretical Studies on Titanium Pentafulvene Complexes
R. Koch, E. Bölter, J. Stroot, R. Beckhaus
J. Organomet. Chem. 691 (2006) 4539–4544

55

Intramolecular Concerted Insertion of Vinyl Cations into C–H Bonds: Hydroalkylating Cyclization of Alkynes with Alkyl Chloroformates to Give Cyclopentanes
U. Bier
mann, R. Koch, J. O. Metzger
Angew. Chem. Int. Ed.
 45 (2006) 3076–3079; Angew. Chem. 118 (2006) 3146–3150

54

Theoretical Study of the syn and anti thiophene-2-aldehyde conformers using Density Functional Theory and Normal Coordinate Analysis
G. Diaz F., R. Koch, M. M. Campos Vallete
Spectrochimica Acta Part A 65 (2006) 935–945

53

Novel acyclic nitroxides for nitroxide-mediated polymerization: Kinetic, electron paramagnetic resonance spectroscopic, X-ray diffraction, and molecular modeling investigations
O. Lagrille, N. R. Cameron, P. A. Lovell, R. Blanchard, A. E. Goeta, R. Koch
J. Polym. Sci. Pt. A: Polym. Chem. 44 (2006) 1926–1940

52

Theoretical 49Ti NMR Chemical Shifts
R. Koch, T. Bruhn
J. Mol.
Model. 12 (2006) 723–729

51

An Unusual Reaction of the Natural Compound Benaphthamycin B: Theoretical Study of a Model System
A. Opitz, D. Wei-Opitz, P. Gebhardt, R. Koch
J. Org. Chem.
71 (2006) 1074–1079

50

Theoretical Group 14 Chemistry. Part 4. Cyclotriplumbanes: Relativistic and Substituent Effects
R. Koch, T. Bruhn, M. Weidenbruch
J. Chem. Theory Comput.
1 (2005) 1298–1303

49

Nanofibers from functionalized para-phenylene molecules
M. Schiek, A. Lützen, R. Koch, K. Al-Shamery, F. Balzer, R. Frese, H.-G. Rubahn
Appl. Phys. Lett. 86 (2005) 153107-1-3

48

SERS Spectrum and DFT Calculations of 6-Nitrochrysene on Silver Islands
E. A. Carrasco Flores, M. M. Campos Vallette, R. E. Clavijo, P. Leyton, G. Díaz F., R. Koch
Vibrat.
Spec. 37 (2005) 153–160

47

Theoretical Group 14 Chemistry. Part 3. A DFT Study of Ge4R6
R. Koch, T. Bruhn, M. Weidenbruch
J. Mol. Struct.: THEOCHEM
714 (2005) 109–115

46

Iminopropadienones R-N=C=C=C=O and Carbon Suboxide, C3O2. Theoretical and Experimental 13C NMR Spectra
R. Koch, T. Bruhn, R. N. Veedu, C. Wentrup
J. Mol. Struct.: THEOCHEM
686 (2004) 31–36

45

Two Different Structural Motifs Observed for Dimeric Dialkylaluminum and Dialkylgallium Alkynides [R2E-CC-C6H5]2
W. Uhl, F. Breher, S. Haddadpour, R. Koch, M. Matar
Z. Anorg. Allg. Chem.
630 (2004) 1839–1845

44

Theoretical Group 14 Chemistry. Part 2. Si4R6 – A Theoretical Approach
R. Koch, T. Bruhn, M. Weidenbruch
J. Mol. Struct.:
THEOCHEM 680 (2004) 91–97

43

The First Structurally Authenticated Organomercury Thioether Complexes––Mercury–Carbon Bond Activation Related to the Mechanism of the Bacterial Enzyme Organomercurial Lyase
M. Wilhelm, S. Deeken, E. Berssen, W. Saak, A Lützen, R. Koch, H. Strasdeit
Eur. J. Inorg. Chem. (2004) 2301–2312

42

1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepin-2-ones, 1,3-diazepin-4-ones, and 2,4-diazabicyclo[3.2.0]heptanes
A. Reisinger, R. Koch, P. V. Bernhardt, C. Wentrup
Org. Biomol. Chem.
2 (2004) 1227–1238

41

Silylene and Germylene Additions to 1,3-Diines: Bis(silacyclopropenes) versus Germaethenes Formation, a DFT Study
R. Koch, T. Bruhn, M. Weidenbruch
Organometallics 23 (2004) 1570–1575

40

Ketene – acetylene [2+2] cycloadditions: cyclobutenone and/or oxete formation?
R. Koch, C. Wentrup
Org. Biomol. Chem.
2 (2004) 195–199

39

Study of the Interaction of Pollutant Nitro Polycyclic Aromatic Hydrocarbons with Different Metallic Surfaces by Surface-Enhanced Vibrational Spectroscopy (SERS and SEIR)
E. A. Carrasco F., M. M. Campos Vallette, P. Leyton, G. Díaz F., R. E. Clavijo C., J. V. García-Ramos, N. Inostroza, C.Domingo, S. Sanchez-Cortes, R. Koch
J. Phys.
Chem. A 107 (2003) 9611–9619

38

Investigation of Reactive Intermediates of Chemical Reactions in Solution by Electrospray Ionization Mass Spectrometry: Radical Cation Chain Reactions
S. Meyer, R. Koch, J. O. Metzger
Angew.
Chem. Int. Ed. 42 (2003) 4700–4703; Angew. Chem. 115 (2003) 4848–4851

37

[Ga9(CMe3)9- - a Persistent Cluster Radical Anion, Boron-Analogous Chemistry with the Heavier Homologue Gallium
W. Uhl, L. Cuypers, W. Kaim, B. Schwederski, R. Koch
Angew. Chem. Int. Ed.
42 (2003) 2422–2423; Angew. Chem. 115 (2003) 2524–2526

36

Synthesis, Characterization, and Modelling of Novel Multifunctional Acryloyl-Based Monomers: An Experimental and Computational Study
G. Patras, G. G. Qiao, D. H. Solomon, R. Koch
J. Aust. Chem. 55 (2002) 675–680

35

Cycloaddition Reactions of an Acetylene-Linked Bis(germaethene)
F. Meiners, D. Haase, R. Koch, W. Saak, M. Weidenbruch
Organometallics 21 (2002) 3990–3995

34

Coordination Chemistry of Lipoic Acid and Related Compounds. New Heteroditopic Ligands Derived from Monoazacrown Ethers and Lipoic Acid
M. Wilhelm, E. Berssen, R. Koch, H. Strasdeit
Monatshefte f. Chemie
133 (2002) 1097–1108

33

A Spiropentasiladiene and Other Strained Silicon-Containing Rings
R. Koch, M. Weidenbruch
Angew. Chem. Int. Ed. 41 (2002) 1861–1863; Angew. Chem. 114 (2002) 1941–1943

32

Twisting and planarization in push-pull ethylenes
P. V. Bernhardt, R. Koch, D. W. J. Moloney, M. Shtaiwi, C Wentrup
J. Chem. Soc., Perkin Trans. 2
(2002) 515–523

31

Coordination Chemistry of Lipoic Acid and Related Compounds. Part 4. Experimental and theoretical studies on the 1:2 proton complex of N-(1-adamantyl)lipoamide
M. Wilhelm, R. Koch, H. Strasdeit
New J. Chem.
26 (2002) 560–566

30

New Results On The Benzylation of Saturated Mono- And Disaccharides - A Semiempirical Study
C. H. Hamann, R. Koch, S. Pleus
J. Carbohydr. Chem.
21 (2002) 53 – 63

29

Diastereoselective Lewis acid mediated hydrophosphonylation of heterocyclic imines: a stereoselective approach towards a-aminophosphonates
I. Schlemminger, A. Willecke, W. Maison, R. Koch, A. Lützen, J. Martens
J. Chem. Soc., Perkin 1
(2001) 2804–2816

28

Reactions of the Titanaallene Intermediates [Cp*2Ti=C=CH2] with Isonitriles: An Approach to the Chemistry of Radialene Type Molecules
C. Santamaria, R. Beckhaus, D. Haase, R. Koch, W. Saak, I. Strauß
Organometallics
20 (2001) 1354–1359

27

 Ga9(CMe3)9, an Important New Building Block in the Structural Chemistry of the Alkylelement(I) Compounds EnRn (E=B-In)
W. Uhl, L. Cuypers, K. Harms, W. Kaim, M. Wanner, R. Winter, R. Koch, W. Saak
Angew. Chem. Int. Ed.
40 (2001) 566–568; Angew. Chem. 113 (2001) 589-591

26

Complete Defluorination of 1,2,3,4-Tetramethyl-5-(trifluoromethyl)cyclopentadiene by Titanium Tetrakis(dimethylamide) - Selective Formation of a Cyclic Hexanuclear Titanium Fluoroamide and 6,6-Dimethylaminotetramethylfulvene
C. Santamaría, R. Beckhaus, W. Saak, D. Haase, R. Koch
Chem. Eur. J.
7 (2001) 622-626

25

1,3-Stereoinduction in Radical Reactions: Radical Additions to Dialkyl-2-Alkyl-4-methyleneglutarates
A. Hayen, R. Koch, W. Saak, D. Haase, J. O. Metzger
J. Am. Chem. Soc.
122 (2000) 12458-12468

24

Review: Nomenklatur in der Chemie: The Next Generation
R. Koch, M. Lemmler
Nachr. Chem. Tech. Lab.
48 (2000) 642-646

23

Highly Diastereoselective Hydrophosphonylation of Cyclic Imines using BINOL as Chiral Source
I. Schlemminger, A. Lützen, A. Willecke, W. Maison, R. Koch, W. Saak, J. Martens
Tetrahedron Letters
41 (2000) 7285-7288

22

The thioacyl isocyanate-acyl thioisocyanate rearrangement
R. Koch, C. Wentrup
J. Chem. Soc., Perkin 2
(2000) 1846-1850

21

Aluminium Hydrazides : Dimeric Di(tert-butyl)aluminium Hydrazides with Six-Membered Al2N4 and Five-Membered Al2N3 Heterocycles
W. Uhl, J. Molter, R. Koch
Eur. J. Inorg. Chem
. (2000) 2255-2262

20

1,3-Stereoinduction in Radical Reactions
A. Hayen, R. Koch, J. O. Metzger
Angew. Chem. Int. Ed.
39 (2000) 2758-2761. Angew. Chem. 112 (2000) 2898-2900

19

Semiempirical Study on the Substitution Mechanism of Carbohydrates
C. H. Hamann, S. Pleus, R. Koch, K. Barghorn
J. Carbohydr. Chem.
18 (1999) 1051-1065

18

Synthesis of an Aluminatacyclopropene Derivative with an AlC2 Heterocycle and an Exocyclic AlR2 Substituent; Evidence of a Non-Classical Bonding Situation
W. Uhl, T. Spies, R. Koch, W. Saak
Organometallics
18 (1999) 4598-4602

17

Aluminium Hydrazides: Reactions of tert-Butylaluminium Chlorides with Dilithium Bis(trimethylsilyl)hydrazide - Formation of Iminoalanes and their Hydrazido Adducts
W. Uhl, J. Molter, R. Koch
Eur. J. Inorg. Chem.
(1999) 2021-2027

16

Di (μ-acetato)dialkyldigallium as starting compound for the facile syntheses of digallium derivatives containing bridged or terminally co-ordinated Ga-Ga single bonds
W. Uhl, T. Spies, R. Koch
J. Chem. Soc., Dalton Trans.
(1999) 2385-2391

15

1,5-Dihydro-1,3-diazepinones and diazabicyclo[3.2.0]heptenones from pyridylazides
A. Reisinger, R. Koch, C. Wentrup
J. Chem. Soc., Perkin 1
(1998) 2247-2250

14

N-Mesityl-C-acylketenimines: 1.5-Sigmatropic Shifts and Electrocyclization to Quinolines
V. V. Ramana Rao, B. E. Fulloon, P. V. Bernhardt, R. Koch, C. Wentrup
J. Org. Chem. 63 (1998) 5779-5786

13

Retro-Ene Reactions in Acylallene Derivatives
H. Bibas, R. Koch, C. Wentrup
J. Org.
Chem. 63 (1998) 2619-2626

12

Review: Office für Chemiker
M. Hartmann, B. Demleitner, R. Koch
Nachr. Chem. Tech. Lab. 4 (1997) 1098-1104

11

13C-NMR Study on Azepines and Diazepines
R. Koch, B. Wiedel, C. Wentrup
J. Chem. Soc., Perkin 2
(1997) 1851-1859

10

Nitrilimines: Experimental and Theoretical Evidence for the Allenic Structure in Solution, Determination of the Barrier to Racemization, and First Diastereoselective [3+2]-Cycloaddtion
J.-L. Faure, R. Reau, G. Bertrand, R. Koch, M. W. Wong, C. Wentrup
J. Am. Chem. Soc. 119 (1997) 2819-2824

9

Facile 1,3- and 1,5-Chlorine Migration: An Ab Initio Study
R. Koch, M. W. Wong, C. Wentrup
J. Org. Chem. 61 (1996) 6809-6813

8

Theoretical Study of the Deprotonation of Nitriles, RCH2CN: Ab Initio and PM3 Calculations of Intermediate Aggregates and TransitionStates
R. Koch, B. Wiedel, E. Anders
J. Org. Chem.
61 (1996) 2523-2529

7

Ab Initio and PM3-MO Calculations of Lithiophosphonates
R. Koch, E. Anders
J. Org. Chem
. 60 (1995) 5861-5866

6

A PM3 and MNDO Study on the Mechanism and the Regioselectivity of the Lithiation of Lithium Methyl-1- and Methyl-2-naphthylcarbamate and Lithium 1,2,3,4-Tetrahydroisoquinolinecarbamate with Toluene
A. Opitz, R. Koch, A. R. Katritzky, W.-Q. Fan, E. Anders
J. Org. Chem. 60 (1995) 3743-3749

5

PM3 - MO Calculations of Mono-Lithiated Sulfones, Sulfoxides and 1,3-Dithianes: Comparison with Ab Initio or X-Ray Results
R. Koch, E. Anders,
J. Org. Chem.
59 (1994) 4529-4534

4

Benzotriazole-assisted ß-Lithiation of Vinyl Ethers
A. R. Katritzky, A. V. Ignatchenko, X. Lan, H. Lang, C. V. Stevens, A. Opitz, R. Koch, E. Anders
Tetrahedron 50 (1994) 6005-6016

3

Optimization and Application of Lithium Parameters for PM3
E. Anders, R. Koch, P. Freunscht
J. Comput.
Chem. 14 (1994) 1301-1312

2

MOPAC 6/PC (first MOPAC 6 port to personal computers)
R. Koch, B. Wiedel
QCMP 113, QCPE Bulletin 12 (1992) 72

1

Collisionally Activated Dissociation of Some Bulky Substituted Pyridinium Cations, II. Substituent Effect on Appearance Potential
E. Anders, R. Koch, A. R. Katritzky, N. Malhotra, J. R. Eyler, J. A. Zimmerman
Chem. Ber.
125 (1992) 177-181

Books and book chapters

6

Grundlangen der Kinetik
C. H. Hamann, D. Hoogestraat,, R. Koch
Springer Verlag, Berlin Heidelberg New York, 2016

5

Foundations of Quantum Chemistry
R. Koch
in Modern Computational Science 10 – Lecture Notes from the 2ndInternational Summer School Oldenburg
Hrsg. R. Leidl, A. K. Hartmann
BIS-Verlag der Carl von Ossietzky Universität Oldenburg, Oldenburg, 2010, 325

4

Practical Introduction to Computational Chemistry
R. Koch
in Modern Computational Science 09 – Lecture Notes from the International Summer School Oldenburg
Hrsg. R. Leidl, A. K. Hartmann
BIS-Verlag der Carl von Ossietzky Universität Oldenburg, Oldenburg, 2009, 275 – 280

3

Tailored organic nanoaggregates generated by self-assembly of designed functionalised p-quaterphenylenes on muscovite mica substrate
K. Al-Shamery, M. Schiek, R. Koch, A. Lütze
in New organic nanofibers for next generation devices
Hrsg. K. Al-Shamery, H.-G. Rubahn, H. Sitter
Springer Verlag, Berlin Heidelberg New York, 2008, 67 – 88

2

Libro electrónico de orbitales para el químico
T. Clark, R. Koch
Springer Iberica, 2000

1

The Chemist's Electronic Book of Orbitals
T. Clark, R. Koch
Springer Verlag, Berlin Heidelberg New York, 1999

Patents

1

Nanofibers from functionalized organic molecules
European Patent: M. Schiek, K. Al-Shamery, A. Lützen, R. Koch, F. Balzer, H.-G. Rubahn, Carl von Ossietzky Universität Oldenburg, Syddansk Universitet, Denmark, WO 2007/104361 A1

 

Conference contributions

22

Espectro Raman Y Raman AmplificadoporSuperficie de Bis-(4-aminophenyl)sulfona,Dapsona
F. Celis, G. Diaz , C. Fredes, M. Campos, A. Aliaga, R. Koch
XXIII Chilean Chemistry Congress, Chillán (Chile), 3. – 6. November 2009

21

Light Emitting Nanofibers from Functionalised para-Quaterphenylenes
R. Koch, M. Schiek, K. Al-Shamery, A. Lützen, F. Balzer, H.-G. Rubahn

  • Nanotechnology in Northern Europe, Helsinki (Finnland), 16. – 18. Mai 2006 (Best Poster Award)
  • CIC 2007 Jahrestagung der GDCh-Fachgruppe “Computer in der Chemie”, Goslar, 11. – 13. November 2007. (Chemistry Central Journal 2008, 2(Suppl 1):P38)
  • Tag der Chemie, Oldenburg, 17. Januar 2008
 

20

Organic Nanofibers from functionalised oligophenylenes
K. Al-Shamery, M. Schiek, F. Balzer, T. Bruhn, R. Koch, A. Lützen, J. Brewer, H.-G. Rubahn
International Symposium (SFB624) Complex Molecular Architectures on Surfaces, Bonn, 12. Oktober 2006.

19

Organic Nanofibers from functionalised para-Phenylenes
M. Schiek, A. Lützen, R. Koch, K. Al-Shamery, F. Balzer, R. Frese, H.-G. Rubahn
Workshop on 2- and 3-dimensional Organic Nanostructure, Linz (Österreich), 9. – 11. Juni 2006

18

Theoretical Group 14 Chemistry
R. Koch, T. Bruhn, M. Weidenbruch

  • JCF Frühjahrssymposium, Berlin, 7. – 9. April 2005
  • Tag der Chemie, Oldenburg, 26. Januar 2006
 

17

EspectroscopiaVibracionalAmplificadaporsuperficie 6-Nitrocriseno
E. A. Carrasco-Flores, P. Leyton B., M. M. Campos Vallette, R. E.Clavijo C., G. Diaz F, R. Koch, R.Aroca
XXV Chilean Session of Chemistry, Antofagasta (Chile), Januar 2004

16

Quantummechanical study of homonuclear lead rings
R. Koch, T. Bruhn, M. Weidenbruch

 

15

The Addition of Silylenes and Germylenes to Diacetylenes - A DFT Study
R. Koch, T. Bruhn, M. Weidenbruch

  • Tag der Chemie, Oldenburg, 6. Februar 2003
  • 17. Darmstädter MolecularModelling Workshop, Erlangen, 27. – 28. Mai 2003
  • 39th IUPAC Congress, Ottawa (Kanada), 10. – 15. August 2003
 

14

Espectros SERS y cálculos DFT de nitroPAHs
G. Diaz F., E. A. Carrasco F., M. Campos-Vallette, N.Inostroza P., P.Leyton, R. E. Clavijo, J. V. García-Ramos, C. Domingo, S. Sanchez-Cortés, R. Koch
3. Workshop on Computational Chemistry and Molecular Spectroscopy, Olmué (Chile), 23. – 25. Oktober 2002

13

The Ketene-Acetylene Cycloaddition
R. Koch, C. Wentrup

  • WATOC 02, Lugano (Schweiz), 4. – 9. August 2002
  • Tag der Chemie, Oldenburg, 6. Februar 2003
  • 39th IUPAC Congress, Ottawa (Kanada), 10. – 15. August 2003
 

12

Methylmercury Thioether Complexes as Models for the Active Site of the Enzyme Organomercurial Lyase
H. Strasdeit, M. Wilhelm, S. Deeken, E. Berssen, R. Koch
35th Int. Conf. Coord. Chem., Heidelberg, 21. – 26. Juli 2002

11

Quantummechanical study on the complexation of  Zn with macrocyclic ligands
E. Berssen, H. Strasdeit, R. Koch

  • Tag der Chemie, Oldenburg, 8. November 2001
  • Tag der Chemie, Oldenburg, 6. Februar 2003
  • 17. Darmstädter MolecularModelling Workshop, Erlangen, 27. – 28. Mai 2003
 

10

Conformational Analysis of Twistboat Conformations Found in Several Sugar Derived Ring Systems
F. Zabka, R. Koch, P. Köll

  • 11th European Carbohydrate Symposium, Lissabon (Portugal), September 2001
  • Tag der Chemie, Oldenburg, 8. November 2001
 

9

Untersuchung ungewöhnlicher Konformationen von 1,3,5,7-Tetraoxadecalin-Derivaten
F. Zabka, R. Koch, P. Köll
Tag der Chemie, Oldenburg, 9. November 2000

8

Complete Defluorination of 1,2,3,4-Tetramethyl-5-(trifluoromethyl)cyclopentadiene by Titaniumtetrakisdimethylamide - Selective Formation of a cyclic hexanuclearTitaniumfluoroamide and 6,6-Dimethylaminotetramethylfulvene
R. Beckhaus, D. Haase, R. Koch, W. Saak, C. Santamaria
Tag der Chemie, Oldenburg, 9. November 2000

7

The Stereoselective SAMP Alkylation from a Quantummechanical Point of View
R. Koch, E. Anders

  • SFB 436 Congress 1999 "Metal Mediated Reactions Modelled after Nature", Jena, 12. - 16. September 1999
  • Tag der Chemie, Oldenburg, 4. November 1999
  • 3rd European Conference on Computational Chemistry, Budapest (Ungarn), 4. – 8. September 2000
 

6

X-ray Structure Determination and Ab Initio Modelling of KetopyranosesAnnullated to a Five Membered Ring in cis-2,3-Position
J. de Boer, R. Koch, J. Köpf, P. Köll

  • 2. German-East-European Carbohydrate Workshop, Güstrow, 24. - 28. März 1999
  • 10th European Carbohydrate Symposium, Galway (Irland), 11. - 16. Juli 1999
  • 27. GDCh-Hauptversammlung, Berlin, 14. - 19. August 1999
 

5

Ab-initio-Modellierung ungewöhnlicher Pyranosekonformationen
J. de Boer, R. Koch, P. Köll
Tag der Chemie, Oldenburg, 5. November 1998

4

Exploring Lithium Compounds with Li/PM3
R. Koch, B. Wiedel, E. Anders

  • Second Internatinal Copnference of the Chemistry of Alkali and Alkaline Earth Metals, ALKCHEM-2, Erlangen, 17. – 20. September 1997
  • ORCHEM, Bad Nauheim, 10. – 12. September 1998
 

3

Application of Li/PM3 to Some Lithiated Compounds and Calculation of Reaction Mechanisms
E. Anders, R. Koch
12. IUPAC Conference on Physical Organic Chemistry, Padua (Italien), 28. August - 2. September 1994

2

PM3 Calculations of Lithiated Sulfur Compounds: Comparison With Ab Initio Results - An Application of the New Lithium Parameters
R. Koch, E. Anders
1st European Conference on Computational Chemistry "E.C.C.C.1", Nancy (Frankreich), 23. - 27. Mai 1994

1

Neue Lithiumparameter für PM3: Optimierung und Anwendung
R. Koch, E. Anders, P. Freunscht
8. Frühjahrsworkshop "Molecular Modelling", Darmstadt, 10. - 11. Mai 1994

Talks

15

Computational Studies on Organo(metallic) Reaction Mechanisms
model(l)ing 09, Erlangen, 7. – 11. September 2009

14

Computational Chemistry: Concepts, Computational Spectroscopy and Mechanistic Studies
Universidad Technica Federico Santa Maria, Valparaiso (Chile), 24. March 2009

13

Theoretische Studien reaktiver Heterokumulene
Chemiedozententagung 2007, Halle/Saale, 11. – 14. March 2007

12

Organische und anorganische reaktive Intermediate aus computerchemischer Sicht
Tag der Chemie, Oldenburg, 25. January 2007

11

Theoretische Studien Reaktiver Gruppe14-Element-Verbindungen
Chemiedozententagung 2006, Hamburg, 19. – 22. March 2006

10

Metallvermittelte Reaktionen und Heterokumulene aus dem Blickwinkel der „Computational Chemistry“
Universität Jena, Jena, 15. November 2004

9

DFT Studies on Group 14 Chemistry and Some Aspects of Computational Spectroscopy (plenary lecture)
4th Workshop on Computational Chemistry and Molecular Spectroscopy, Punta de Tralca (Chile), 19. Oktober 2004

8

What is Computational Chemistry?
Universidad Playa Ancha, Valparaiso (Chile), 12.
Oktober 2004

7

Was ist Computerchemie?
Tag der Chemie, Oldenburg, 29. January 2004

6

Selected Applications of Computational Chemistry
University of Melbourne, Melbourne (Australia), 20. July 2001

5

Recent Developments in Computational Chemistry
University of Queensland, Brisbane (Australia), 17. July 2001

4

Lectures presented at the 38th IUPAC Congress – World Chemistry Congress 2001
International Union of Pure and Applied Chemistry Congress
Hrsg. G. Will, ResearchTrianglePark, 2001

3

Asymmetric Organometallic Reactions Revisited: A Quantumchemical Study
World Chemistry Congress, Brisbane (Australia), 2. - 6. July 2001

2

Computerchemie – Chemie einmal anders betrachtet
Tag der Chemie, Oldenburg, 4. November 1999

1

Molecular Modeling Laboratory
R. Koch, T. Clark
DFN-Symposium "Fortschrittliche Kommunikation", Berlin, 28. - 29. January 1997