Volume 6; Issue 2

Journal of Molecular Modeling

Volume 6; Issue 2

1

Molecular Dynamics of a Schiff Base Tetramacrocycle Studied by NMR and MD Simulations

Andreas Grohmann, Harald Lanig, Walter Bauer, Stefan Schmidt, Frank W. Heinemann

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 186 KB

english, 2000

2

σ*-Aromaticity in Three-Membered Rings

Andreas Göller, Tim Clark

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 225 KB

english, 2000

3

Computer Aided Drug Design: Some Fundamental Aspects

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 205 KB

english, 2000

4

The Hydronium Tetrafluoroborate Dimer in Nonpolar Media and its Proton NMR Spectrum

Dan Fărcaşiu, Povilas Lukinskas, Dan Hâncu

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 90 KB

english, 2000

5

Electronic Structure Analysis of a New Quinoid Conjugated Polymer

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 287 KB

english, 2000

6

µ-H-Bridged Bicyclo[3.3.3]undecyl Cations. Theoretical Calculations of Physical and Chemical Properties

Christoph Taeschler, Ted S. Sorensen

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 625 KB

english, 2000

7

Be2+V-Dipole and Adsorptivity of Atomic H on LiH(001) Surface: ab initio Study

Ahmed S. Shalabi, Ahmed M. El-Nahas, Amany A. Shalabi

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 124 KB

english, 2000

8

How relevant are S=O and P=O Double Bonds for the Description of the Acid Molecules H2SO3, H2SO4, and H3PO4, respectively?

Thorsten Stefan, Rudolf Janoschek

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 104 KB

english, 2000

9

Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations

Matthias Pfeiffer, Frank Baier, Thomas Stey, Dirk Leusser, Dietmar Stalke, Bernd Engels, Damien Moigno, Wolfgang Kiefer

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 476 KB

english, 2000

10

Relative Stabilities of C92IPR Fullerenes

Zdenek Slanina, Xiang Zhao, Pradeep Deota, Eiji Osawa

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 183 KB

english, 2000

11

Modeling of Supramolecular Properties of Molecular Tweezers, Clips, and Bowls

Frank-Gerrit Klärner, Jens Panitzky, Dorin Preda, Lawrence T. Scott

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 1.83 MB

english, 2000

12

SCO Trimers as High-energy Materials? A Density Functional Study

María J. Mayor-López, Jacques Weber, Hans P. Lüthi, Kaspar Hegetschweiler

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 125 KB

english, 2000

13

Paul von Ragué Schleyer

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 1.07 MB

english, 2000

14

Nucleus-Independent Chemical Shifts from Semiempirical Calculations

Serguei Patchkovskii, Walter Thiel

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 94 KB

english, 2000

15

An Experimental and Theoretical Study on the Novel Tetraphosphorus Triselenide Boron Triiodide (P4Se3)·(BI3) Adduct

Christoph Aubauer, Thomas M. Klapötke, Axel Schulz

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 1.33 MB

english, 2000

16

Ab Initio Calculations of Vibrational Frequencies, Potential Functions of Internal Rotations and Vibrational Infrared and Raman Spectra for 3,3,3-Trifluoropropanal

Wolfgang Förner, Hassan M. Badawi

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 162 KB

english, 2000

17

Molecular Modelling of a Multiphosphorylated Sequence Motif Bound to Hydroxyapatite Surfaces

N. Laila Huq, Keith J. Cross, Eric C. Reynolds

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 957 KB

english, 2000

18

A Comparative Semiempirical, Ab initio and DFT Study of Decarbonylation of Cyclic Ketones Part 1: Thermal Fragmentation of Cyclopropanone

Nurettin Balcioglu, Fatma Sevin

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 86 KB

english, 2000

19

Stereochemistry and Stereoelectronics of Azines. 13. Conformational Effects on the Quadrupolarity of Azines. AnAb InitioQuantum-Mechanical Study of a Lateral Synthon

Rainer Glaser, Michael Lewis, Zhengyu Wu

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 299 KB

english, 2000

20

The Amide Route in Imine Metathesis with Imidomolybdenum Catalysts: A Model DFT Study

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 290 KB

english, 2000

21

Exploring {2}-Metallacryptands and {2}-Metallacryptates with Quantum Chemical Methods - When (not only) Computer Chemists’ Dreams Come True

Ralph Puchta, Verena Seitz, Nico J. R. van Eikema Hommes, Rolf W. Saalfrank

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 290 KB

english, 2000

22

Aromaticity and Antiaromaticity in Small Ring Transition States, Assessed by NICS Values and Energetics

Dorota Sawicka, Kendall N. Houk

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 195 KB

english, 2000

23

Structure and Reactivity of Chiral Fenchone Based Organozinc Catalysts

Bernd Goldfuss, Melanie Steigelmann

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 172 KB

english, 2000

24

The Origin of the Color of 1,2-Dithiins - Interpretation by Kohn-Sham Orbitals

Jürgen Fabian, Matthias Mann, Maxime Petiau

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 642 KB

english, 2000

25

Density-Functional Study of (Solvated) Grignard Complexes

Andreas W. Ehlers, Gerard P. M. van Klink, Maurice J. van Eis, Friedrich Bickelhaupt, Paul H. J. Nederkoorn, Koop Lammertsma

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 203 KB

english, 2000

26

The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C60

Montserrat Cases, Miquel Duran, Miquel Solà

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 264 KB

english, 2000

27

Structures of XH4+and XH6+(X = B, Al and Ga) Cations

Stefan Salzbrunn, Golam Rasul, G. K. Surya Prakash, George A. Olah

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 83 KB

english, 2000

28

The Interplay of Angle Strain and Aromaticity: Molecular and Electronic Structures of [0n]Paracyclophanes

Mavinahalli N. Jagadeesh, Anindita Makur, Jayaraman Chandrasekhar

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 184 KB

english, 2000

29

An Investigation of the Structural Diversities of Lithiated HMPA Complexes ofo-Mercaptopyridine and Trithiocyanuric Acid: Syntheses, Crystal structures and Model Molecular Orbital Calculations

David R. Armstrong, John E. Davies, Neil Feeder, Elinor Lamb, John J. Longridge, Jeremy M. Rawson, Ronald Snaith, Andrew E. H. Wheatley

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 1.25 MB

english, 2000

30

Alternating Planarity/Nonplanarity in n-Doped Odd-Membered, All-TransPolyenes: Molecular Structures of NaCnHn+2(n = 3, 5, 7, and 9)

Luke A. Burke, Karsten Krogh-Jespersen

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 191 KB

english, 2000

31

Two-Electron Aromatics with Classical and Non-Classical Homobridges

Matthias Hofmann, David Scheschkewitz, Abolfazl Ghaffari, Gertraud Geiseler, Werner Massa, Henry F. Schaefer III, Armin Berndt

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 971 KB

english, 2000

32

Modelling Metal Complexes of Calixarene Esters and Phosphine Oxides Using Molecular Mechanics

Paddy Kane, Kevin Kincaid, Darren Fayne, Dermot Diamond, M. Anthony McKervey

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 396 KB

english, 2000

33

HP4-and (CH2)P3-Anions Form Four-membered Rings with an Allyl Moiety – Anab initio/NMR study

Alk Dransfeld, Michaela Flock, Minh Tho Nguyen

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 154 KB

english, 2000

34

Molecular Graphics - Trends and Perspectives

Jürgen Brickmann, Thomas E. Exner, Matthias Keil, Richard J. Marhöfer

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 802 KB

english, 2000

35

Computational Investigations of the Chalcogen-Substituted Carboxylic Acids RC(=O)XH and RC(=X)OH and their Dimers [RC(=O)XH]2and [RC(=X)OH]2(X=S, Se, Te)

D. Allen Clabo, Jr., Hamilton D. Dickson, Toby L. Nelson

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 197 KB

english, 2000

36

The Influence of Sequence Microvariation Among HLA-DR3 Alleles on their Structure and Complexes Formation with Presentation Peptides

Andrzej Sawaryn, Angelika Reil, Michael Seyfarth

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 420 KB

english, 2000

37

The Search for the Spatial and Electronic Requirements of a Drug

Sandra Handschuh, Johann Gasteiger

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 967 KB

english, 2000

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Tor version

Z-Library

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски