Molecular Modelling of a Multiphosphorylated Sequence Motif Bound to Hydroxyapatite Surfaces N. Laila HuqKeith J. CrossEric C. Reynolds Full Paper 04 February 2000 Pages: 35 - 47
A Comparative Semiempirical, Ab initio and DFT Study of Decarbonylation of Cyclic Ketones Part 1: Thermal Fragmentation of Cyclopropanone Nurettin BalciogluFatma Sevin Full Paper 04 February 2000 Pages: 48 - 54
Stereochemistry and Stereoelectronics of Azines. 13. Conformational Effects on the Quadrupolarity of Azines. An Ab Initio Quantum-Mechanical Study of a Lateral Synthon Rainer GlaserMichael LewisZhengyu Wu Full Paper 28 February 2000 Pages: 86 - 98
The Amide Route in Imine Metathesis with Imidomolybdenum Catalysts: A Model DFT Study Michael Bühl Full Paper 28 February 2000 Pages: 112 - 118
Exploring {2}-Metallacryptands and {2}-Metallacryptates with Quantum Chemical Methods - When (not only) Computer Chemists’ Dreams Come True Ralph PuchtaVerena SeitzRolf W. Saalfrank FULL PAPER 28 February 2000 Pages: 126 - 132
Aromaticity and Antiaromaticity in Small Ring Transition States, Assessed by NICS Values and Energetics Dorota SawickaKendall N. Houk FULL PAPER 28 February 2000 Pages: 158 - 165
Structure and Reactivity of Chiral Fenchone Based Organozinc Catalysts Bernd GoldfussMelanie Steigelmann FULL PAPER 28 February 2000 Pages: 166 - 170
The Origin of the Color of 1,2-Dithiins - Interpretation by Kohn-Sham Orbitals Jürgen FabianMatthias MannMaxime Petiau FULL PAPER 28 February 2000 Pages: 177 - 185
Density-Functional Study of (Solvated) Grignard Complexes Andreas W. EhlersGerard P. M. van KlinkKoop Lammertsma FULL PAPER 28 February 2000 Pages: 186 - 194
The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C60 Montserrat CasesMiquel DuranMiquel Solà FULL PAPER 28 February 2000 Pages: 205 - 212
Structures of XH4 + and XH6 + (X = B, Al and Ga) Cations Stefan SalzbrunnGolam RasulGeorge A. Olah FULL PAPER 28 February 2000 Pages: 213 - 216
The Interplay of Angle Strain and Aromaticity: Molecular and Electronic Structures of [0n]Paracyclophanes Mavinahalli N. JagadeeshAnindita MakurJayaraman Chandrasekhar FULL PAPER 28 February 2000 Pages: 226 - 233
An Investigation of the Structural Diversities of Lithiated HMPA Complexes of o-Mercaptopyridine and Trithiocyanuric Acid: Syntheses, Crystal structures and Model Molecular Orbital Calculations David R. ArmstrongJohn E. DaviesAndrew E. H. Wheatley FULL PAPER 28 February 2000 Pages: 234 - 247
Alternating Planarity/Nonplanarity in n-Doped Odd-Membered, All-Trans Polyenes: Molecular Structures of NaCnHn+2 (n = 3, 5, 7, and 9) Luke A. BurkeKarsten Krogh-Jespersen FULL PAPER 28 February 2000 Pages: 248 - 256
Two-Electron Aromatics with Classical and Non-Classical Homobridges Matthias HofmannDavid ScheschkewitzArmin Berndt FULL PAPER 28 February 2000 Pages: 257 - 271
Modelling Metal Complexes of Calixarene Esters and Phosphine Oxides Using Molecular Mechanics Paddy KaneKevin KincaidM. Anthony McKervey FULL PAPER 28 February 2000 Pages: 272 - 281
HP4 - and (CH2)P3 - Anions Form Four-membered Rings with an Allyl Moiety – An ab initio/NMR study Alk DransfeldMichaela FlockMinh Tho Nguyen FULL PAPER 28 February 2000 Pages: 289 - 298
Molecular Graphics - Trends and Perspectives Jürgen BrickmannThomas E. ExnerRichard J. Marhöfer FULL PAPER 28 February 2000 Pages: 328 - 340
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) D. Allen Clabo, Jr.Hamilton D. DicksonToby L. Nelson FULL PAPER 28 February 2000 Pages: 341 - 348
The Influence of Sequence Microvariation Among HLA-DR3 Alleles on their Structure and Complexes Formation with Presentation Peptides Andrzej SawarynAngelika ReilMichael Seyfarth FULL PAPER 28 February 2000 Pages: 349 - 357
The Search for the Spatial and Electronic Requirements of a Drug Sandra HandschuhJohann Gasteiger FULL PAPER 29 February 2000 Pages: 358 - 378
Be2+ V- Dipole and Adsorptivity of Atomic H on LiH(001) Surface: ab initio Study Ahmed S. ShalabiAhmed M. El-NahasAmany A. Shalabi Full Paper Pages: 26 - 34
SCO Trimers as High-energy Materials? A Density Functional Study María J. Mayor-LópezJacques WeberKaspar Hegetschweiler Full Paper Pages: 55 - 64
Nucleus-Independent Chemical Shifts from Semiempirical Calculations Serguei PatchkovskiiWalter Thiel Full Paper Pages: 67 - 75
An Experimental and Theoretical Study on the Novel Tetraphosphorus Triselenide Boron Triiodide (P4Se3)·(BI3) Adduct Christoph AubauerThomas M. KlapötkeAxel Schulz Full Paper Pages: 76 - 85
Ab Initio Calculations of Vibrational Frequencies, Potential Functions of Internal Rotations and Vibrational Infrared and Raman Spectra for 3,3,3-Trifluoropropanal Wolfgang FörnerHassan M. Badawi Full Paper Pages: 99 - 111
Molecular Dynamics of a Schiff Base Tetramacrocycle Studied by NMR and MD Simulations Andreas GrohmannHarald LanigFrank W. Heinemann FULL PAPER Pages: 119 - 125
The Hydronium Tetrafluoroborate Dimer in Nonpolar Media and its Proton NMR Spectrum Dan FărcaşiuPovilas LukinskasDan Hâncu FULL PAPER Pages: 171 - 176
Electronic Structure Analysis of a New Quinoid Conjugated Polymer Ulrike Salzner FULL PAPER Pages: 195 - 204
μ-H-Bridged Bicyclo[3.3.3]undecyl Cations. Theoretical Calculations of Physical and Chemical Properties Christoph TaeschlerTed S. Sorensen FULL PAPER Pages: 217 - 225
How relevant are S=O and P=O Double Bonds for the Description of the Acid Molecules H2SO3, H2SO4, and H3PO4, respectively? Thorsten StefanRudolf Janoschek FULL PAPER Pages: 282 - 288
Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations Matthias PfeifferFrank BaierWolfgang Kiefer FULL PAPER Pages: 299 - 311
Relative Stabilities of C92 IPR Fullerenes Zdenek SlaninaXiang ZhaoEiji Osawa FULL PAPER Pages: 312 - 317
Modeling of Supramolecular Properties of Molecular Tweezers, Clips, and Bowls Frank-Gerrit KlärnerJens PanitzkyLawrence T. Scott FULL PAPER Pages: 318 - 327