| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab Initio Calculations of Vibrational Frequencies, Potential Functions of Internal Rotations and Vibrational Infrared and Raman Spectra for 3,3,3-Trifluoropropanal
|
Förner, Wolfgang
|
|
2000
|
6 |
2 |
p. 99-111
|
artikel
|
| 2 |
A Comparative Semiempirical, Ab initio and DFT Study of Decarbonylation of Cyclic Ketones Part 1: Thermal Fragmentation of Cyclopropanone
|
Balcioglu, Nurettin
|
|
2000
|
6 |
2 |
p. 48-54
|
artikel
|
| 3 |
Alternating Planarity/Nonplanarity in n-Doped Odd-Membered, All-Trans Polyenes: Molecular Structures of NaCnHn+2 (n = 3, 5, 7, and 9)
|
Burke, Luke A.
|
|
2000
|
6 |
2 |
p. 248-256
|
artikel
|
| 4 |
An Experimental and Theoretical Study on the Novel Tetraphosphorus Triselenide Boron Triiodide (P4Se3)·(BI3) Adduct
|
Aubauer, Christoph
|
|
2000
|
6 |
2 |
p. 76-85
|
artikel
|
| 5 |
An Investigation of the Structural Diversities of Lithiated HMPA Complexes of o-Mercaptopyridine and Trithiocyanuric Acid: Syntheses, Crystal structures and Model Molecular Orbital Calculations
|
Armstrong, David R.
|
|
2000
|
6 |
2 |
p. 234-247
|
artikel
|
| 6 |
Aromaticity and Antiaromaticity in Small Ring Transition States, Assessed by NICS Values and Energetics
|
Sawicka, Dorota
|
|
2000
|
6 |
2 |
p. 158-165
|
artikel
|
| 7 |
σ*-Aromaticity in Three-Membered Rings
|
Göller, Andreas
|
|
2000
|
6 |
2 |
p. 133-149
|
artikel
|
| 8 |
Be2+ V- Dipole and Adsorptivity of Atomic H on LiH(001) Surface: ab initio Study
|
Shalabi, Ahmed S.
|
|
2000
|
6 |
2 |
p. 26-34
|
artikel
|
| 9 |
Computational Investigations of the Chalcogen-Substituted Carboxylic Acids RC(=O)XH and RC(=X)OH and their Dimers [RC(=O)XH]2 and [RC(=X)OH]2 (X=S, Se, Te)
|
Clabo, Jr., D. Allen
|
|
2000
|
6 |
2 |
p. 341-348
|
artikel
|
| 10 |
Computer Aided Drug Design: Some Fundamental Aspects
|
Mezey, Paul G.
|
|
2000
|
6 |
2 |
p. 150-157
|
artikel
|
| 11 |
Density-Functional Study of (Solvated) Grignard Complexes
|
Ehlers, Andreas W.
|
|
2000
|
6 |
2 |
p. 186-194
|
artikel
|
| 12 |
Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations
|
Pfeiffer, Matthias
|
|
2000
|
6 |
2 |
p. 299-311
|
artikel
|
| 13 |
Electronic Structure Analysis of a New Quinoid Conjugated Polymer
|
Salzner, Ulrike
|
|
2000
|
6 |
2 |
p. 195-204
|
artikel
|
| 14 |
Exploring {2}-Metallacryptands and {2}-Metallacryptates with Quantum Chemical Methods - When (not only) Computer Chemists’ Dreams Come True
|
Puchta, Ralph
|
|
2000
|
6 |
2 |
p. 126-132
|
artikel
|
| 15 |
μ-H-Bridged Bicyclo[3.3.3]undecyl Cations. Theoretical Calculations of Physical and Chemical Properties
|
Taeschler, Christoph
|
|
2000
|
6 |
2 |
p. 217-225
|
artikel
|
| 16 |
How relevant are S=O and P=O Double Bonds for the Description of the Acid Molecules H2SO3, H2SO4, and H3PO4, respectively?
|
Stefan, Thorsten
|
|
2000
|
6 |
2 |
p. 282-288
|
artikel
|
| 17 |
HP4- and (CH2)P3- Anions Form Four-membered Rings with an Allyl Moiety – An ab initio/NMR study
|
Dransfeld, Alk
|
|
2000
|
6 |
2 |
p. 289-298
|
artikel
|
| 18 |
Modeling of Supramolecular Properties of Molecular Tweezers, Clips, and Bowls
|
Klärner, Frank-Gerrit
|
|
2000
|
6 |
2 |
p. 318-327
|
artikel
|
| 19 |
Modelling Metal Complexes of Calixarene Esters and Phosphine Oxides Using Molecular Mechanics
|
Kane, Paddy
|
|
2000
|
6 |
2 |
p. 272-281
|
artikel
|
| 20 |
Molecular Dynamics of a Schiff Base Tetramacrocycle Studied by NMR and MD Simulations
|
Grohmann, Andreas
|
|
2000
|
6 |
2 |
p. 119-125
|
artikel
|
| 21 |
Molecular Graphics - Trends and Perspectives
|
Brickmann, Jürgen
|
|
2000
|
6 |
2 |
p. 328-340
|
artikel
|
| 22 |
Molecular Modelling of a Multiphosphorylated Sequence Motif Bound to Hydroxyapatite Surfaces
|
Huq, N. Laila
|
|
2000
|
6 |
2 |
p. 35-47
|
artikel
|
| 23 |
Nucleus-Independent Chemical Shifts from Semiempirical Calculations
|
Patchkovskii, Serguei
|
|
2000
|
6 |
2 |
p. 67-75
|
artikel
|
| 24 |
Paul von Ragué Schleyer
|
Clark, Tim
|
|
2000
|
6 |
2 |
p. 65-66
|
artikel
|
| 25 |
Relative Stabilities of C92 IPR Fullerenes
|
Slanina, Zdenek
|
|
2000
|
6 |
2 |
p. 312-317
|
artikel
|
| 26 |
SCO Trimers as High-energy Materials? A Density Functional Study
|
Mayor-López, María J.
|
|
2000
|
6 |
2 |
p. 55-64
|
artikel
|
| 27 |
Stereochemistry and Stereoelectronics of Azines. 13. Conformational Effects on the Quadrupolarity of Azines. An Ab Initio Quantum-Mechanical Study of a Lateral Synthon
|
Glaser, Rainer
|
|
2000
|
6 |
2 |
p. 86-98
|
artikel
|
| 28 |
Structure and Reactivity of Chiral Fenchone Based Organozinc Catalysts
|
Goldfuss, Bernd
|
|
2000
|
6 |
2 |
p. 166-170
|
artikel
|
| 29 |
Structures of XH4+ and XH6+ (X = B, Al and Ga) Cations
|
Salzbrunn, Stefan
|
|
2000
|
6 |
2 |
p. 213-216
|
artikel
|
| 30 |
The Amide Route in Imine Metathesis with Imidomolybdenum Catalysts: A Model DFT Study
|
Bühl, Michael
|
|
2000
|
6 |
2 |
p. 112-118
|
artikel
|
| 31 |
The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C60
|
Cases, Montserrat
|
|
2000
|
6 |
2 |
p. 205-212
|
artikel
|
| 32 |
The Hydronium Tetrafluoroborate Dimer in Nonpolar Media and its Proton NMR Spectrum
|
Fărcaşiu, Dan
|
|
2000
|
6 |
2 |
p. 171-176
|
artikel
|
| 33 |
The Influence of Sequence Microvariation Among HLA-DR3 Alleles on their Structure and Complexes Formation with Presentation Peptides
|
Sawaryn, Andrzej
|
|
2000
|
6 |
2 |
p. 349-357
|
artikel
|
| 34 |
The Interplay of Angle Strain and Aromaticity: Molecular and Electronic Structures of [0n]Paracyclophanes
|
Jagadeesh, Mavinahalli N.
|
|
2000
|
6 |
2 |
p. 226-233
|
artikel
|
| 35 |
The Origin of the Color of 1,2-Dithiins - Interpretation by Kohn-Sham Orbitals
|
Fabian, Jürgen
|
|
2000
|
6 |
2 |
p. 177-185
|
artikel
|
| 36 |
The Search for the Spatial and Electronic Requirements of a Drug
|
Handschuh, Sandra
|
|
2000
|
6 |
2 |
p. 358-378
|
artikel
|
| 37 |
Two-Electron Aromatics with Classical and Non-Classical Homobridges
|
Hofmann, Matthias
|
|
2000
|
6 |
2 |
p. 257-271
|
artikel
|
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