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Nanoscale and Material Science

BioSystems

Kumar Research Group
Molecular Packing Analysis

Groups, People

ANTAS
ANU RSC Biomolecular Simulation-Calculation Group Home Page
Centre for Molecular and Biomolecular Informatics
Christopher J. Cramer
CMBI - Home Page Main
Dr. Y.Z. Chen's Web Page on Biocomputing, Molecular Modeling and Drug-Design
ExPASy Molecular Biology Server
Ion Channel Structure Research Group
Kollman Group Home Page
Michael S. Chapman HomePage Research; Software..
MM Links to the Net. - Protein Modeling
Other Useful Servers and Services
SWISS-MODEL
UNC QSAR Server

Software

Biological and Biochemical Software
ExPASy Molecular Biology Server
Research Programs in Biomolecular Modeling and Drug Design
SAL- Other Scientific Fields - Chemistry, Biology & Related
The SNL-CA Computational Chemistry Group
VRML for the communication with 3D scenarios of biomolecules

Tutorials

Computer Simulation of Organic and Biological Molecules
Courses Offered
Education Biochemistry
Environmental Chemistry
MML96 Course-Table of Contents
Modeling and Visualization for Polymers and Biomolecules
module on the chemical basis of taste and smell
Principles of Protein Structure, Comparative Protein Modelling and Visualisation
The Structure and Function of the Plasma Membrane
TUTORIALS
WWW Teaching Examples

Catalysis

Catalyst User Group

Articles and Tutorials

Design of perovskites for electronics and catalytical applications
Enantioselective homogeneous catalysis

Groups

A.A.Sokol
CAMP Homepage
catalyse - Univ Llyon (theomo)
Catalysis and Chemical Kinetics
Catalyst User Group
CNRS-IRC, surfaces et mÚtaux en catalyse
Dr. Furio Cora'
EMSL Web Tour - EMSL 1202-1206 Surface Science and Catalysis
Groups Working on Catalysis in Germany
Heterogeneous catalysis and surface science
INSTITUT DE RECHERCHE SUR LA CATALYSE
Instituto de Catalisis y Petroleoquimica
Interface chemistry, colloids and catalysis
UCLA's Chemical Reaction Engineering (CRE) Laboratory

Groups

Ames Laboratory Condensed Matter Physics Group
Ames Laboratory Condensed Matter Theory Group
Amir Farajian's Homepage
Andrew Fisher's Home Page
Arizona State University Center for Solid State Science
Atomistic Simulation Group
AVXM Partnership Software for simulation of thin film growth
Bernd Hartke
Brad Hein's Nanotechnology Site
brookhaven National Laboratory
Caltech ASCI-ASAP Materials Properties
CAMP at DTU
CAMP Homepage
CCM -- ARL PET
CCP9
Center for Condensed Matter Physics
Center for Materials Research at The Ohio State University
Center for Materials Simulation
Center for Molecular Modeling
Centre for Computational Materials Science (NRL Code 6390 Home Page)
Centre for Molecular and Biomolecular Informatics
Chemical engeneering at MIT
Chemistry and Material Science
Chemistry at UCLA, Theoretical-Computational
Computational and Theoretical Chemistry at Manchester University
Computational Chemistry and Materials Science(CCM)
Computational Chemistry Carl Mark Windsor
Computational Electronics Group
Computational Materials Science Group
Computational Materials Science
Computational Physics - Carleton University
Computational Physics Resource on the Internet
Computational Solid State Chemistry, University of Bristol
Computer Modelling & Simulation
COMPUTER MODELLING OF MOLECULES AND SOLIDS - Dr. N. L. Allan
Condensed Matter & Materials Physics,UCL
Condensed Matter and Materials Physics
Condensed Matter Department
CONDENSED MATTER PHYSICS
Condensed Matter Theory Program
Cornell Center for Materials Research (CCMR)
CSE - Computational Materials Science Group
CSE - People - p.j.d.lindan
Daresbury Labs
Department of Chemistry, Imperial College.
Department of Physics and Astronomy Homepage
Design of Materials Computational Prediction of Materials Properties at George Mason University
Dr David J. Wales
Dr. Bercu Mircea
Dr. Jeffry Madura
Dynamics and Pattern Formation
E.E.S. Home (English) - Saporo, Jp.
ESF - Physical and Engineering Sciences - STRUCb
EUGENE KOTOMIN
Final Project for 18.337 Parallel Scientific Computing
Florian MŘller-Plathe's Home Page
FOM-Institute for Atomic and Molecular Physics [ AMOLF ]
Foresight Institute (Nanotechnology)
Foundations of Computational Chemistry Overview
Home Page - Lehrstuhl Biopolymere - Universitńt Bayreuth
Home Page Jim Chelikowsky
HOME PAGE OF DR GALE
Home Page of Tahir Cagin
home page
Home-Page of the sand group at the Humboldt University
http--fy.chalmers.se-mtrl-icons-cmap.gif
http--mmm.mit.edu-~liju99-
http--planck.physics.mun.ca-clouter-clouter.gif
http--www.ch.cam.ac.uk-CUCL-
http--www.nas.nasa.gov-~deepak-home.html
HUT-Physics, Homepage of EPM Group
Institute of Chemical Engineering-HT - FORTH
IPT on Device-Process Modeling and Nanotechnology
Istituto Nazionale per la Fisica della Materia
Jakob Schi°tz' homepage
John Finney
Joint Laboratory of the Solid State Chemistry - IntroPage
Ju Li's Simulation Archive - Ice
KAIST Theoretical Condensed Matter Physics Group Homepage
Keele Computational Physics Group
Kenichiro Koga
KFKI Home Page
Kim's Research Group
Laboratory of Atomic and Solid State Physics - Cornell
Laboratory of Molecular Electrochemistry, UniversitÓ di Torino and UniversitÓ del Piemonte Orientale Amedeo Avogadro
Laird Homepage
LBNL Materials Sciences Division Home Page
LDRD Project WWW Home Page
Lev Kantorovich
Liao, Dongyi
Lisa Porter
Lubomir Skala - Charles Univ., Czech Rep.
M. J. Gillan home page
Maria Alfredsson
Massachusetts Institute of Technology
Materialia -Materialia-Biosym-faststruc.htc
Materials and Process Simulation Center Home Page
Materials Design by Computer Simulation
Materials Home Page
Materials Modelling Laboratory - Research Introduction
Materials Research - MSI
Materials Research Laboratory
Materials Science Institute
Materials Science Resources
Materials Science, School of Engineering, Vanderbilt University
Materials Simulation Science Department (9225)
MatHub
MBSF Project WWW Home Page
MIT Dept. of Electrical Engineering and Computer Science
Miyamoto Laboratory
Modelling & Simulation Homepage
Modelling of Zeolite Catalysis
Mol sim web
Molecular and Electronic Nanostructures - Description
Molecular and Electronic Nanostructures
Molecular and Materials Modeling
MOLECULAR COMPOUNDS PHYSICS LABORATORY
Molecular Modeling Laboratory
MOLECULAR MODELLING LABORATORY
Molecular Simulation Home Page
Molecular Simulation Mike Allen Page
Molecular Structures Group, University of Kansas
Molecular-Based Study of Fluids and Amorphous Materials
nano
Nanotechnology- Artificial Intelligence Net Links
Nanotechnology
NAS Computational Molecular Nanotechnology
NCSA Condensed Matter Physics Home Page
Niels E. Christensen
NIST-MSEL Center for Theoretical and Computational Materials Science
NM Harrison's home page
P.W.M. Jacobs
Paulette Clancy and Mike Teter - Improved Algorithms for the Computer Simulation of Materials Processing
Per Stoltze
Periodic Table of Computational Chemistry
Physics Computing Facility - Ohaio Univ.
Physics Research@MIT Condensed Matter Physics
Physics-Applied Physics at Michigan Tech
Prof. Arias's Home Page
Prof. Arias's Xolas Home Page
Prof. C. R. A. Catlow
Prof. David Clary
Professor Mike Drew
Projects in the Theoretical Physics Group
Robert E. Rudd
Roger Smith's Homepage
Roland E.A. - TAMU
Ronald E. Cohen Selected Research since 1997
Royal Institution of Great Britain
S.K.Bose's personal info
Sean Morgan's Nanotechnology Pages
SISSA Condensed Matter Sector
Stefan Adams - mki Uni Goettingen
Steve's Molecular Modeling Bookmarks
Terry P. Lybrand
Texas Tech Physics Faculty Profile Stefan K. Estreicher
The Hoffmann Group Home Page
The Institute of Materials Science
The Laird Research Group
The Nanoscale Physics Research Laboratory
The Research Page of Computational Physics
Theoretical Chemistry Group in Torino
Theoretical condensed matter physics
Theoretical Semiconductor Physics at Exeter
Theory of Condensed Matter Group
theory
Tulane Physics
UC Irvine Condensed Matter Theory
Universitaet Wien, Institut fuer Materialphysik, Computational Material Science Group
UW Condensed Matter Theory
Valera Veryazov
Virtual Matter Laboratory front page
W. L. Jorgensen Group
Wales group home page clusters, energy landscapes and global minima
Ware's home page - Nanotechnology
Welcome to Jamie's Home
WORKING PARTY ON COMPUTATIONAL CHEMISTRY
Yuichi Hashi's Home Page

Links

Bookmarks for Dongyi Liao - MIT
CCP5 Computer Simulation of Condensed Phases
Material Science Links
MIT - Computing Links
Molecular Simulation Links Page
Nanotechnology on the WWW
States of Matter Websites
Theory of Condensed Matter Group

Projects

Projects at CSCS

Pubications

1998 NERSC Annual Report
Atmospheric science in the laboratory Progress 1991-1994
Atomic and Molecular Clusters - Publications
Bonding in Inorganic Materials
Caltech ASCI-ASAP Publications
Chemical Physics authors-titles May '95
Complex Systems Theory Preprint-Reprint Server
Computational Materials Science
Computational study of framework vibrations in zeolites
cond-mat authors-title search for 'Hermann Stoll' all years (1992-2000)
cond-mat authors-title search for 'Klaus Doll' all years (1992-2000)
Dr. R. Jones publications by date
Dr. R. Jones publications by Journal
Dr. R. Jones publications in Phil Mag B
Dynamics home page
Embedded Cluster Potentials and the acidity of zeolite and SAPO34
Energetics, Structure, Mechanical and Vibrational Properties of Single Walled Carbon Nanotubes (SWNT)
First Principles Calculations
Group Publications 1997 -Keele Computational Physics Group
L.Kantorovich List of Publications
Large Scale Geometry Optimisation
Level IV Fitting Models to Data
Liste der Preprints - Numerical Simulations - Chemnitz Tech. Univ.
MesoDyn Online! publications
Modelling and Simulation in Materials Science and Engineering
Prof. R. Jones Publications
Publications - N.E. Christiansen
Publications at http--btcpxx.che.uni-bayreuth.de-pubverweis.html
Publications, Reports, Seminars, Colloqia (2)
Recent Publications J.R. Morris
Ronald E. Cohen Selected Research since 1997
Scientific Articles - MSI
SISSA-ISAS - Condensed Matter Sector PhD Theses
Talks and Posters - Nanotehnology - MD
TCM Group Publications
Theory Department Publications (FHI)
Thermodynamics of deep geophysical media
Theses at the Materials and Process Simulation Center
Virtual Journals in Science and Tehnology

Software

CAMP-SD
Cerius2 SDK
CHSSI CCM Tight-Binding Software for High Performance Computers
Computer Physics Communications Program Library - Condensed Matter and Surface Science
Computer Physics Communications Program Library
ESM Software Software for Materials Science
MSI OnLibrary
NanoCAD, a freeware nanotech design system in Java
NRL Code 6390 Home Page
Quantum Chemistry Program Exchange
Software - ARL MSRC
Software at Computational Materials Science Group
Software Directory - Mathub
THE CCP5 PROGRAM LIBRARY
The MesoDyn Home Page
Universal Molecular Modeling Software List

Surface Science

ACETYLENE CSUB2-SUBHSUB2-SUB ADSORBED ONTO MgO(001) STRUCTURE AND THERMODYNAMICS
homepage of spm
http--www.wag.caltech.edu-msc99-talks-b4-FULL_TALK-talk_1.gif
Interface chemistry, colloids and catalysis
Surface Science Manchester UK.
Surface Science Research Centre Homepage
The Molecular Collisions Page.

Conferences, Workshops

ESF workshop Structures and properties of inorganic crystals from theory and experiment

Links

Canadian Surface Science links
Chemistry Links for Chemists Reference Surface Science
Dynamics of Gas-Surface Interactions WWW-Servers
Links for Surface Science (Canada Page)
Links Surface Science Pages
Particle-Surface Resources on the Internet
Related Links in Surface Science
Surface Chemistry Resources
Surface Science Forum
Surface Science Index - Canada
Surface Science Index
Surface Science Laboratories' Resource Links
Surface Science Links (QMW)
Surface Science Links
Surface Science Mailing List
Surface Theory Web Center
The Surface Science Forum Links
Van Hove - Surface Picture Gallery
Van Hove Web Links

Links

Surface Science Laboratories' Resource Links
The Surface Science Forum Links
Van Hove Web Links

People and Groups

Anna's Place
Atomic Physics Utrecht - Research - Ion Surface Interactions Theory
Atomic Structure of Interfaces, Dislocations, and Defects
Atomistic Simulation of Solids and Surfaces
Bio for Kai-Ming Ho
CAU Kiel Schattke group home
Computational Surface Chemistry
CONDENSED MATTER AND SURFACE PHYSICS
Condensed Matter Theory Project
DEA MATIERE CONDENSEE, SURFACES ET INTERFACES
Dion Harris Exists
Dipartimento di Chimica - Chimica Fisica delle Interfasi e Superfici
Dr. Slump's Home Page
Duncan Harris
Dynamics of Gas-Surface Interactions
EMSL Scott A Chambers
EMSL Web Tour - EMSL 1114 Surface Dynamics and Photochemistry
ESF - Physical and Engineering Sciences - STRUCa
Franco Jona
George Darling
Gerraldine L. Richmond
Heterogeneous catalysis and surface science
Home of J.C.H. Spence
Home page of Bo Hellsing
HOME PAGE OF DR GALE
IAP - Surface Physics
ICTP-CM Research Profile Surface and Interface Physics
Interface Magnetism
IRC in Surface Science Homepage
kanghc
Markus Karolewski Home page (SIMKIT Program)
Modeling Solid-Liquid Interfaces
NM Harrison's home page
Ohio U. CMSS Theoretical Condensed Matter and Surface Science
Particle-Surface Interaction Dynamics
Prof. Dr. Roland Feder
Professor David King
Rajiv Shah's Research interests
Research Profiles - Materials and Surface Theory
Research- Surfaces and Interfaces
Research
RLE - Surfaces and Interfaces Group
Rough Surface Scattering Theory
RUU Atomic and Interface Physics
saiki profile
Server of the Solid Surfaces Group
SJG Surface Science Research Group Research Interests
Stephen Holloway
Steve Parker
Surface Analysis Society of Japan
Surface Physics Group - Home Page
Surface Physics of the MLU Halle, Germany
Surface Physics SISSA Group
Surface Science and Nanotechnology
Surface Science Forum
Surface Science Lab - Singapore
Surface Science Laboratories
Surface Science Mailing List
Surface Science Western
Surface Theory Home Page - M.A. van Hove
Surface Theory Home Page
Surface Theory Web Center
Tapio's homepage at HUT and HIP
TCM Research in Complex Processes in Solids and on Surfaces Studied by Electronic Structure Calculations
TFSG - The Thin Films and Surfaces Group
Theory Department - Fritz-Haber-Institut
Theory Department Prof. Dr. Klaus Hermann
Theory Department Weixue Li
Tsukada Group, Solid State Physics
University of North Texas Surface Science Laboratory
Van Hove Home Page
Welcome to the Rappe Group

Publications and Tutorials

Acid-base catalysis in zeolites from first principles
Adsorption of Formic Acid on MgO(100) Surface
ALS Workshop Proceedings - Van Hove
An Introduction to Surface Chemistry
APSIACSingapore.html]
Atomic and ion collisions in solids and at surfaces
Auger Theory Contents
BONDING AT SURFACES
CASTEP Publications Surfaces
Chemisorption of H2 on MgO(100)
David H. Gay (Publications)
Dynamic image potential at an Al(111) surface
Elsevier Science Browse - Solid surface modeling
F-Centers on the MgO (001) Surface
Gas-Surface Dynamics
MgO(100)+(2x2)-C2H2
PhD thesis, Rajiv Shah
Publications of Peter E. Bl÷chl
Recent Publications Dr Andrew Hodgson
Report of the 1990 ALS Workshop on CHALLENGES FOR INTERFACE THEORY
SIMS Theory Introduction
Surface Electronic Structure of MgO
Surface physics course 1999-2000
Surface Science (including Surface Science Letters)
Surface Structure and Interpretation
TCM Publications on Electronic Structure Calculations
The Surface Energy of MgO
Theoretical Chemistry, TU Muenchen, Dr. habil. Uwe Birkenheuer
Theory Group Publications 1992-6
Theory Photoelectric Effect
Thesis Clean and hydrogenated diamond and graphite surfaces
Trajectory Simulations of Gas-Surface Scattering
Van Hove full publication list
VH full publication list
Welcome to the Rappe Group

Software

BALSAC
CLUSTER Manual, Table of Contents
Crystal-TRIM - Forschungszentrum Rossendorf
MARVIN - Minimisation and Relaxation of Vacancies and Interstitials for Neutral Surfaces
MSCD Overview
Simulation for Atomic Collisions in Solids Software (SIMKIT)
The MDRANGE (MDH) program
The Surface Science Forum software

Systems

MgO(100)+(2x2)-C2H2
MSCD Sample Data Files
Oxide surface chemistry
Potassium adsorption on TiO2 (100)
Projects LEED highlights
Simulation of Surface Relaxation and Reconstructions
TiO2 Surface chemistry from first principles

Systems

MSI - Complete listing of case studies by application area

Carbons (Graphyte,Diamond)

Carbon and Related Structures
Carbon Anions - Macromolecular Modelling
Computational Studies of Hydrogen on Diamond, Silicon Surfaces
Dynamic Properties of Interstitial Carbon and Carbon-Carbon Pair Defects in Silicon
Electronic Structure Methods With Applications to Amorphous Semiconductors
Graphite Page by John A. Jaszczak
hetero-Si studies
Lew Yan Voon, Lok C. - Empirical Tight Binding Model
Mechanical properties of Diamond
QM(DFT) and MD Studies on Formation Mechanisms of C60 Fullerenes
Recent work with Tight-Binding Molecular Dynamics at Ames Lab
Stability and cohesion of silicon clathrates
TBS of Amorphous and Liquid Carbon
The Nanotube Site
Thesis Clean and hydrogenated diamond and graphite surfaces
Tight-Binding Molecular Dynamics Simulation of the Growth of Diamond
Tight-Binding Study of Tilt Grain Boundaries in Diamond

Ice & Water

!TITLEFire and Ice The Nature Of Natural Gas Hydrates!-TITLE
[MMTK] bulding water ice; problems with Peter's code
6. Ice crystal growth and evaporation
7. Cloud Electrification
A Parallel Molecular Dynamics Code for the Simulation of Ice and Hydrate Crystal Structures
AB INITIO VIBRATIONAL STUDIES of the BIFURCATED, INVERTED and LINEAR WATER DIMERS.
About Water and Ice
Amazon.com info Molecular motions in ice
Amorphous and Crystalline Ice Growth
Anthony Stone - Publications (water - ice)
Anthony Stone Publications
Anthony Stone Supplementary material
Articles by Alex Kaivarainen
Atoms, Molecules, Water, and pH
Basic Research Ice Properties and Processes
Bits of Ice XI and Ice XII
CDR RS - Glace (J. Suzanne)
Centre EuropÚen de Calcul Atomique et MolÚculaire
CHEM 331 Water Molecular Orbitals
Chemistry Tutorial - Water
Clathrate hydrates - MKI
Clathrates, Freezing and Crystal Liquid Interfaces
CLIC Enhanced Article
Computer Simulation of Astrophysical Ices
Covalency of the Hydrogen Bond in Ice- A Direct X-Ray Measurement
Crystalinization of amorphous water - article
CURRICULUM VITAE 1998
CV.html
Division of Geoscience
Dr. Igor M. Svishchev
Dr. R. Jones publications by date
Dr. R. Jones publications by first author Jones
Dynamics home page - ice article
Dynamics home page (water,ice)
E_Haymet - Ice-water Interface.
edchemistry.tripod.com-soft.html
Empirical & semi-empirical MO theory - EHM Example 2 Water
Energy transfer in water
F. Muguet - Towards a multi-attractor model of liquid water.
Glaciology
Gordon Research Conference Interaction of Water with Solid Surfaces
Guile Mailing List Archive Re what does `ice' stand for
Home Page for Prof. Greg Sitz's Lab
Homepage of Patrik Andersson
http--ojps.aip.org-journal_cgi-getabsKEY=PRLTAO&cvips=PRLTAO000080000012002638000001&gifs=No
http--risu.lowtem.hokudai.ac.jp-englishtitle.GIF
hydrates
Hydrogen Bond Disorder in Ice Structures
Hydrogen formation on cosmic dust an overview
ICE - CLRC
ICE - Short Description
Ice - www.cse.dl.ac.uk
ICE (Hydrogen Oxide)
Ice Physics in the UW Physics Department
Ice(0001) - melting
Ice(0001) - Picture
ICE
Ice-Crystal Mechanisms the formation of freezing rain
index
Influence of surface defects on the adsorption of HCl on ice
InSCIght - 8 April 1998 Atomic Ice, Slick Like a Liquid
International Arctic Buoy Programme (IABP-PSC-APL-UW-US)
Investigation of the Reaction of HCl and Ice
John Finney - Ice Studies
John Finney
Lieb's Square Ice Constant
liju99-Archive-Simulation-Ice
List of Publications - Lars Ojamae
List of Publications
Mail Index obout water
Max Planck Weekly Research Report - Applied Physics-Condensed Matter-Materials Science
MBSF Project - Manuscripts
mki Uni Goettingen
Modelling H5O2+.
Modelling H5O2+
Molecular Beams - H2O ads
Molecular Dynamics Simulation of Liquid Water.
Molecular Mechanisms in Water
MYSTERIES OF WATER Simulating Small Water Clusters
National Snow and Ice Data Center
O.I. Levik Hydrate Site
Optimization of the cyclone geometry for the separation of water in oil dispersions
Periodic Hartree-Fock Studies of ice VIII.
Periodic Hartree-Fock Studies of Ice VIII
Pete's Homepage
Phonon Modes in Ice II.
Physical properties of hydrates and ice
Picu, Catalin
Project Simulation of the crystal structure of ice
Protonated Water Clusters
Publications - Chalmers
Publications LCTN
QSCP4 paper Bibliography - Water
Re What holds the atoms together in a real water molecule
Rearrangement of the hydrogen bonded network of the clathrate hydrates encaging polar guest Mole. Sim., 1996, 16, 151.
SPC-E water results
Springer LINK Journal of Molecular Modeling - M.F. Ruiz-Lˇpez A Hybrid Density Functional-Classical Molecular Dynamics Simula
Statistical Geometry of Water Structure
Structure and Phonons of the Ice Surface
Summary, Amorphous and Crystalline Ice Growth
Super D2B - high resolution powder diffractometer New High Pressure Phases of Ice (W. Kuhs, W. Finney et al.) D2B (1998 ILL Rep
Supercooled water Liquid-liquid phase transition and new critical point
Supercritical Water Oxidation
Surface difussion of water on ice using molecular dynamics
Surface Water Models and Modeling-Modelling Links
The crystal structure of hexagonal ice (ice-Ih)
The flying ice cube Velocity rescaling in molecular dynamics leads to violation of energy equipartition - Volume 19, Number 7,
The Ice Rules - MKI
The Molecular Surface Structure of a Low-Temperature Ice Ih(0001) Crystal
The Remarkable Water Molecule H2O
The Structure of Ice and its Role in Stratospheric Chlorine Nitrate Chemistry Introduction to
The Water Dimer, Symmetries and ZPE Corrections According to Intermolecular Distance -The Internet Journal of Chemistry (IJC)
Theoretical Study of H+ Translocation along a Model Proton Wire
Thermal Science Laboratory
Thesis Abstract
TIP4P Water Clusters - Structures
TIP4P water clusters
TOWARDS A MULTI-ATTRACTOR MODEL OF LIQUID WATER. BR i AB INITIO -I VIBRATIONAL STUDIES of the BIFURCATED, INVERTED and LI
UW Department of Atmospheric Sciences
Water -- Multimedia -- Encarta « Online Deluxe
Water and Ice
Water Clusters - Bernd Hartke
Water dimer intermolecular vibrations
Water Module
Water properties & water surface tension. Water molecule dipoles.
Water Rotations and Vibrations
Water Science for Schools USGS water information
Water Science Homepage
Water structure (illustration)
Water Structures
Water
welcome.html
Work on ice at NASA-Ames Research Center's Space Science Microscopy Lab
WorkPage 90235g World Locator for New Research

Ionic Systems

Abstract MgO dust nucleation in M stars Calculations of cluster properties and nucleation rates
ACTA MATERIALIA , 1998 46(18)
Acta Materialia, Vol 45, Issue 2, February 1997
Actual research projects
AEE - MAGNESIUM OXIDE MgO 40
An ab-initio Hartree-Fock study of the Enthalpies of Mixing of MgO-MnO, NiO-MnO and CaO-MnO solid Solutions
An Introduction to Ionic Compounds
Band and local properties of the electronic structure of NiCl2
Bonding in Inorganic Materials
Calculation of the NMR shielding of O in MgO at high temperature - Physics and Chemistry of Minerals - 25 (1998) 453
Caltech ASCI-ASAP Materials Properties
CASTEP Publications Defects in Solids
CASTEP Publications Minerals, Oxides and Compounds
Ceramic Links
Ceramic Oxides
CLIC enhanced Faraday Transactions article
CSE - People - Vic Saunders - Publications
Current First Principles Calculations Research
Defect Energetics in MgO
Defects in ionic compounds.
Defects in Metal Oxides
Diffusion in MgO at high pressure Implications for lower mantle rheology
Effect of crystal potential on dynamic polarizability of negative ions - TheoChimActa -93,1996,177-189
Electron spin localisation and correlation effects for point defects in semi-ionic solids
Electronic publication
Electronic structure of F, -center in MgO
EMBED - THE STUDY OF POINT DEFECTS IN CRYSTALS
Embedded-cluster Study of Core-Level Binding Energies of Magnesium and Alkali Impurities at the Surface of MgO
Epitaxial Growth of MgO - NiO Multilayers on NiO (100) Substrates
ESF workshop Structures and properties of inorganic crystals from theory and experiment
Group Publications 1992-3
HEAT OF FORMATION OF MgO-center
HF Study of Chemical Bonding in Crystalline Titanium Oxides
How can ab initio calculations be an effective tool for the study of mineral properties
Influence of Crystal Lattice Defects on Exchange-Bias Films
LEARNING SEQUENCE -PHASES AND PHASE DIAGRAMS
Magnesium Oxide and Magnesium Hydroxide - Premier Chemicals
MgO Magnesium Oxide Single Crystal Substrates - SPI Supplies
MgO Phase Diagram from First Principles
Mineralogy database and classification
Molecular Dynamics Study of Premelting in MgO Clusters at High Pressures
Molecular Simulations of Clay Mineral Surface Geochemistry
Morphology of MgO (111) Surfaces Artifacts Associated with the Faceting of Polar Oxide Surfaces into Neutral Surfaces
MTU - Physics - Pandey - Publications
MyMineral
PERICLASE (Magnesium Oxide)
Phase diagram of MgO from DFT and MD
Prediction of Materials Properties
Proposal ab initio calculations as an effective tool for the study of mineral properties
QUANTUM CHEMISTRY OF MATERIALS
Ronald E. Cohen Selected Research since 1997
Semi-empirical calculations of defects in oxide crystals.
Static Dielectric Constants MgO Structure
The mechanism of tritium diffusion in lithium oxide
The Structure and Reactivity of Surfaces. MgO
The Surface Energy of MgO
Thermodynamic parameters of minerals at normal pressure and twovalues of temperature
Thermodynamics of deep geophysical media
Topological Defects Phase Transitions Network

Metals and Alloys

EoS - skiagite II
structure and some physical properties of titanium diboride
Thermodynamic and Mechanical properties of metals and Alloys

Polymers

CHEOPS - Polymer, Copolymer Physical Property Calculation and Design Program - Askadskii, Bicerano, Van Krevelen
Computational And Theoretical Polymer Science
D. Thirumalai, Theoretical Chemistry, UMCP
Modelling & Simulation Homepage
Molecular dynamics computer simulation of chain molecules
NIST Polymer Composites Frederick R. Phelan Jr.
Polymer Modeling and Simulation Group
Polymer Physics
Prof. Cheng
Publications CPG Heermann
Russell Thompson's Home Page
Sanat K. Kumar - PSU Materials Science and Engineering Faculty
Simulation of Liquid Crystal Anchoring at Polymer Surfaces
Theoretical Condensed Matter Physics, Polymer Physics, and Statistical Mechanics
University of Milano - Theoretical Polymer Group

TiO2

Titanium Dioxide - http--www.cse.dl.ac.uk

Zeolites

Acid Sites (Draft)
Acid-base catalysis in zeolites from first principles
An introduction to Zeolites and Molecular Sieves-UMIST
Bernard Delley, PSI
Botanic garden of defects in zeolites. A theoretical approach
Computational Chemistry Carl Mark Windsor
Computational study of framework vibrations in zeolites
Continuation Report - Zeolite Catalysis
CRYSTAL - Publications 1981-2000
Current Applications of Zeolites
Introduction of Zeolites - http--www.cse.dl.ac.uk
Methanol adsorption on zeolites
Mineral Gallery - The Zeolite Group
National Zeolite Industries - Introduction to Zeolites
PhD thesis, Rajiv Shah
Poster presented at International Zeolite Conference 1998,
Rosemarie Szostak, PhD - General Zeolite Information
Structure types
The active sites of microporous solid acid catalysts
The Zeolite Researchers' List Index page
Zeolite Conference-Zeolite Web Sites
Zeolite Home Page
zeolites WWW refs
Zeolites
Zeolyst International

Groups and Persons

Robert G. Bell

Tutorials

Atomic Structure of Interfaces, Dislocations, and Defects
ATOMIC-SCALE SIMULATIONS OF NANOCRYSTALLINE METALS
Computer simulation in Chemical Engineering
Crystal Lattice Structures
CS501 Introduction to Computational Science
Development and Applications of the Hartree-Fock Method in Materials Science
Effect of Substrate Orientation and Deposition Mode on the Tensile Strength and Toughness of Nb-Sapphire Interfaces
http--web.mit.edu-afs-athena-org-c-cheme-www-Research-Thermodynamics_Main.html
Hydrogen Abstraction Tool
Introduction and Background
MATERIALS, METHODS, MICROSTRUCTURE, AND MAGNETISM
Mesoscale Simulations of Deformation Substructureand its Evolution During Annealing
MolModelling
Multi-scale MEMS Simulation Grand Challenge
NAB Documentation
tutorials - tutorials
Tutorials


Total links: 717