Dr Antony John Williams

EPA’s DSSTox database: History of development of a curated chemistry resource supportin...

• Computational Toxicology
• November 2019

Open-source QSAR models for pKa prediction using multiple machine learning approaches

• Journal of Cheminformatics
• September 2019

Centralized resource for chemicals from the human volatilome in an interactive open-sou...

• Journal of Breath Research
• August 2019

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

• Scientific Data
• August 2019

Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabi...

• Analytical and Bioanalytical Chemistry
• June 2019

The next generation blueprint of computational toxicology at the U.S. Environmental Pro...

• Toxicological Sciences
• March 2019

Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) me...

• Analytical and Bioanalytical Chemistry
• January 2019

Connecting environmental exposure and neurodegeneration using cheminformatics and high ...

• Environmental Science Processes & Impacts
• January 2019

Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals ...

• ALTEX
• January 2019

Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening A...

• Environmental Science & Technology
• October 2018

Free access platforms for integrating environmental chemical exposure and hazard inform...

• Toxicology Letters
• October 2018

Rapid experimental measurements of physicochemical properties to inform models and testing

• The Science of The Total Environment
• September 2018

The Chemical and Products Database, a resource for exposure-relevant data on chemicals ...

• Scientific Data
• July 2018

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

• Magnetic Resonance in Chemistry
• April 2018

Suspect screening and non-targeted analysis of drinking water using point-of-use filters

• Environmental Pollution
• March 2018

A review using PubMed of drug repurposing

• Drug Discovery Today
• March 2018

Suspect Screening Analysis of Chemicals in Consumer Products

• Environmental Science & Technology
• February 2018

Computational Tools for ADMET Profiling

• January 2018

Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: S...

• ACS Sustainable Chemistry & Engineering
• January 2018

A Comparison of Three Liquid Chromatography (LC) Retention Time Prediction Models

• Talanta
• January 2018

Integrating tools for non-targeted analysis research and chemical safety evaluations at...

• Journal of Exposure Analysis and Environmental Epidemiology
• December 2017

The PubMed Abstract Sifter - An Integrated Microsoft Excel-PubMed Desktop Application

• F1000Research
• December 2017

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

• Journal of Cheminformatics
• November 2017

Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cogn...

• Analytical Chemistry
• September 2017

Online networking, data sharing and research activity distribution tools for scientists

• F1000Research
• August 2017

Predicting organ toxicity using in vitro bioactivity data and chemical structure

• Chemical Research in Toxicology
• August 2017

Exposing the Exposome with Global Metabolomics and Cognitive Computing

• June 2017

Open data sharing can contribute to the identification of chemicals in the environment

• Environmental Science & Technology
• May 2017

The Future of Chemical Information Is Now

• Chemistry International
• January 2017

Lab information Management Systems for Analytical Laboratories

• January 2017

Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

• Chemical Science
• January 2017

Machine Learning Approaches to Predict PhysChem Properties of Environmental Chemicals

• Journal of Chemical Information and Computer Sciences
• December 2016

Using the EPA CompTox Chemistry Dashboard to Assist in Identifying Chemicals in the Env...

• Analytical and Bioanalytical Chemistry
• December 2016

Open Data, Open Database and Open Source Code for 3D Printable Chemical Crystal Structures

• Journal of Cheminformatics
• November 2016

Does automated curation and data standardization contribute to improved QSAR Models?

• SAR and QSAR in Environmental Research
• November 2016

Green chemistry mobile apps

• September 2016

What is the relationship between academia and industry in terms of how professors shoul...

• Chem
• August 2016

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

• Chemical Research in Toxicology
• July 2016

Some introductory guidance regarding big data and its introduction into chemical education

• Journal of Chemical Education
• March 2016

Using mass spectrometry and reference databases to identify chemicals in house dust

• Environment International
• March 2016

Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?

• F1000Research
• February 2016

How Kudos can help you increase readership and broaden the context of your work

• INFORM International News on Fats Oils and Related Materials
• February 2016

Extracting and Modeling a Large Melting Point Dataset (300k) from a Patent Collection

• Journal of Cheminformatics
• January 2016

High Throughput Screening Methods

• January 2016

Chapter 3. Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Cha...

• January 2016

Ambiguity of non-systematic chemical identifiers within and between small-molecule data...

• Journal of Cheminformatics
• November 2015

Spiroketals and teddy bears - you can turn both of them inside out

• ChemistryOpen
• September 2015

Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation

• ChemistryOpen
• September 2015

From chemistry to biology database curation

• Drug Discovery Today Technologies
• July 2015

The Chemical Validation and Standardization Platform (CVSP): large-scale automated vali...

• Journal of Cheminformatics
• June 2015

Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation

• ChemistryOpen
• June 2015

Adding Chemistry Functionality to a Generic Open Source Electronic Lab Notebook (Labtrove)

• Journal of Chemical Information and Computer Sciences
• March 2015

Publishing chemistry data in a way that allows computers to actually use it

• Journal of Cheminformatics
• March 2015

New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, an...

• January 2015

Computer–Based Structure Elucidation from Spectral Data

• January 2015

Strategies of Structure Elucidation

• January 2015

Fundamentals of Structure Elucidator System

• January 2015

Structure Elucidation Using Strict Structure Generation

• January 2015

Problems Solved Using Fuzzy Structure Generation

• January 2015

Simple Examples of Structure Elucidation

• January 2015

Dereplication of natural products using minimal NMR data inputs

• Organic & Biomolecular Chemistry
• January 2015

• January 2015

Chapter 8. 1H-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural P...

• January 2015

Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkalo...

• January 2015

Chapter 1. New Directions in Natural Products NMR: What Can We Learn by Examining How t...

• January 2015

Chapter 11. Future Approaches for Data Processing

• January 2015

Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NM...

• January 2015

Rules for licensing data and computational models

• December 2014

Associated challenges with the divergent expansions of public and commercial sources of...

• Journal of Medicinal Chemistry
• December 2014

Single Molecule Microscopy and Properties of Olympicene: Olympic Rings at the molecular...

• Chemistry - A European Journal
• December 2014

The replacement architecture for RSC's ChemSpider - the RSC Data Repository

• Journal of Computer-Aided Molecular Design
• August 2014

Truth in structue – Quicker ways to natural product structures that don't require corre...

• Planta Medica
• July 2014

Can drug discovery become more effective using open data and prediction tools?

• Journal of Computer-Aided Molecular Design
• June 2014

Predicting the efficiency of chemical compounds against the Tuberculosis bacterium

• Journal of Chemical Information and Computer Sciences
• April 2014

Using Open Science Approaches to Find a Cure for Tuberculosis

• Tuberculosis
• March 2014

Solution for expression when biological objects are the same

• January 2014

The Semantic Web – ISWC 2014

• January 2014

Applying linked data approaches to pharmacology: Architectural decisions and implementa...

• Semantic Web
• January 2014

The Scientific Requirements for Integrating chemistry and biology data on the Open PHAC...

• December 2013

Computational Chemogenomics

• December 2013

Facilitating scientific discovery through crowdsourcing and distributed participation

• EMBnet journal
• October 2013

Scientific competency questions as the basis for semantically enriched open pharmacolog...

• Drug Discovery Today
• September 2013

Providing the ChEMBL database in a semantic web form as linked open data

• Journal of Cheminformatics
• May 2013

Dispensing processes profoundly influence estimates of biological activity of compounds

• PLoS ONE
• May 2013

Sharing precompetitive data and models may accelerate drug discovery

• Drug Discovery Today
• March 2013

How Computer-Assisted Structure Elucidation was used to correct a structure in the lite...

• Journal of Natural Products
• January 2013

Using Mobile Technologies for Cheminformatics Applications

• Chem-Bio Informatics Journal
• January 2013

Challenges associated with obtaining chemical structures of repurposing candidates from...

• Drug Discovery Today
• January 2013

Incorporating Commercial and Private Data into a Semantic Web Platform for Drug Discovery

• January 2013

Teaching NMR Spectroscopy Using ChemSpider and other RSC resources

• January 2013

Using molecular features to generate predictive models for Nuclear Receptors

• Journal of Computational Medicine
• January 2013

Review of “Contemporary computer-assisted approaches to molecular structure elucidation...

• Journal of Cheminformatics
• January 2013

How Mobile Devices and Apps for Green Chemistry can bring value to scientists

• ACS Sustainable Chemistry & Engineering
• December 2012

InChI: connecting and navigating chemistry

• Journal of Cheminformatics
• December 2012

An outline of what Open PHACTS is

• Drug Discovery Today
• November 2012

Applying Atomic Force Microscopy and Computer Assisted Structure Elucidation in Tandem

• Angewandte Chemie International Edition
• October 2012

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucid...

• Angewandte Chemie
• October 2012

Simple Rules are needed for Licensing Data and Models for Open Drug Discovery

• PLoS Computational Biology
• September 2012

A review of chemical name generation software approaches for organic compounds

• Wiley Interdisciplinary Reviews Computational Molecular Science
• September 2012

Delivering an app on a mobile platform to enable collaboration in open drug discovery

• Molecular Informatics
• August 2012

Analysing bioassay data from the public domain for human P-glycoprotein inhibitors and ...

• Molecular Informatics
• August 2012

Using mobile apps for the application of cheminformatics - making it intuitive

• Molecular Informatics
• July 2012

What it will take to ensure that we build high quality public databases of chemical com...

• Drug Discovery Today
• July 2012

drug discovery bottlenecks

• Space Resolver 16
• March 2012

drug discovery bottlenecks

• Space Resolver 16
• March 2012

Blind trials of computer-assisted structure elucidation software

• Journal of Cheminformatics
• February 2012

Utilizing open source software to facilitate communication of chemistry at RSC

• January 2012

Hosting a Compound Centric Community Resource for Chemistry Data

• January 2012

Databases for computational toxicology

• January 2012

Elucidating "Undecipherable" Chemical Structures Using CASE

• Magnetic Resonance in Chemistry
• January 2012

Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider

• Journal of the American Society for Mass Spectrometry
• November 2011

Mobile apps for chemistry

• Drug Discovery Today
• November 2011

Quality of public chemistry databases

• Drug Discovery Today
• September 2011

ONS Open Melting Point Collection

• Space Resolver 16
• August 2011

ONS Open Melting Point Collection

• Space Resolver 16
• August 2011

Smart Phones, a Powerful Tool in the Chemistry Classroom

• Journal of Chemical Education
• June 2011

The OCHEM web-based platform for data modeling/QSAR prediction

• Journal of Computer-Aided Molecular Design
• June 2011

new uses for old drugs

• Pharmaceutical Research
• May 2011

collaborative technologies for research

• May 2011

Collaborations in chemistry

• May 2011

Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Publi...

• May 2011

Standards for Collaborative Computational Technologies

• May 2011

Challenges for collaborative computational technologies

• May 2011

Frontmatter

• May 2011

Index

• May 2011

repositioning approved drugs

• Drug Discovery Today
• April 2011

Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

• January 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model deve...

• Journal of Cheminformatics
• January 2011

Utilizing Long-Range1H-15N 2-D NMR Spectroscopy for Chemical Structure Elucidation and ...

• December 2010

ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Stru...

• ChemInform
• November 2010

The first article describing the value of ChemSpider for students and educators

• Journal of Chemical Education
• November 2010

When pharmaceutical companies publish large datasets: an abundance of riches or fool's ...

• Drug Discovery Today
• October 2010

A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury

• Drug Metabolism and Disposition
• September 2010

How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online ...

• August 2010

ChemInform Abstract: Computer-Assisted Methods for Molecular Structure Elucidation: Rea...

• ChemInform
• June 2010

Erratum to: Automatic vs. manual curation of a multi-source chemical dictionary: the im...

• Journal of Cheminformatics
• June 2010

Chemistry in your kitchen

• Nature Chemistry
• May 2010

Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text...

• Journal of Cheminformatics
• March 2010

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

• Space Resolver 16
• March 2010

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

• Space Resolver 16
• March 2010

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

• Space Resolver 16
• March 2010

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

• Space Resolver 16
• February 2010

Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research

• Pharmaceutical Research
• January 2010

Crowdsourced Chemistry Why Online Chemistry Data Needs Your Help

• January 2010

Examining public datasets of antimalarial “hits” and drugs

• MedChemComm
• January 2010

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computat...

• Lab on a Chip
• January 2010

Laboratory Information Management Systems (LIMS)

• January 2010

Empirical and DFT GIAO quantum-mechanical methods of13C chemical shifts prediction: com...

• Magnetic Resonance in Chemistry
• January 2010

ChemSpider: Integrating Structure-Based Resources Distributed across the Internet

• January 2010

How many chemical structures in the literature can be corrected using computer analysis...

• Natural Product Reports
• January 2010

Citizen Scientists and Their Contributions to Internet Based Chemistry

• December 2009

Short Title

• August 2009

Learning to Interpret NMR spectra using an online game

• Journal of Cheminformatics
• June 2009

A systematic approach for the generation and verification of structural hypotheses

• Magnetic Resonance in Chemistry
• May 2009

Development of a fast and accurate method of 13C NMR chemical shift prediction

• Chemometrics and Intelligent Laboratory Systems
• May 2009

The application of empirical methods of13C NMR chemical shift prediction as a filter fo...

• Magnetic Resonance in Chemistry
• April 2009

Computer-assisted methods for molecular structure elucidation: realizing a spectroscopi...

• Journal of Cheminformatics
• March 2009

Natural Product Chemistry for Drug Discovery

• January 2009

Automated Identification and Conversion of Chemical Names to Structure-Searchable Infor...

• December 2008

Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities a...

• Magnetic Resonance in Chemistry
• November 2008

Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear...

• Journal of Heterocyclic Chemistry
• July 2008

Computer-assisted structure verification and elucidation tools in NMR-based structure e...

• Progress in Nuclear Magnetic Resonance Spectroscopy
• July 2008

A perspective of publicly accessible/open-access chemistry databases

• Drug Discovery Today
• June 2008

Internet-based tools for communication and collaboration in chemistry

• Drug Discovery Today
• June 2008

Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structur...

• Journal of Natural Products
• April 2008

Performance Validation of Neural Network Based 13 C NMR Prediction Using a Publicly Av...

• Journal of Chemical Information and Computer Sciences
• March 2008

Chemistry Crowdsourcing and Open Notebook Science

• Space Resolver 16
• January 2008

Chemistry Crowdsourcing and Open Notebook Science

• Space Resolver 16
• January 2008

Using indirect covariance spectra to identify artifact responses in unsymmetrical indir...

• Magnetic Resonance in Chemistry
• January 2008

Toward More Reliable13C and1H Chemical Shift Prediction:  A Systematic Comparison of Ne...

• Journal of Chemical Information and Computer Sciences
• January 2008

Major Structural Components in Freshwater Dissolved Organic Matter

• Environmental Science & Technology
• December 2007

13C−15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine

• Journal of Natural Products
• December 2007

Indirect covariance mathematical processing to create an equivalent GHSQC-TOCSY experiment

• Journal of Natural Products
• September 2007

Using mathematical processing techniques to build molecular skeletons from NMR data

• Journal of Heterocyclic Chemistry
• September 2007

Introducing ambiguity of data interpretation can provide better answers for interpretin...

• ChemInform
• August 2007

Long-Range1H—15N Heteronuclear Shift Correlation

• ChemInform
• July 2007

Fuzzy Structure Generation:  A New Efficient Tool for Computer-Aided Structure Elucidat...

• Journal of Chemical Information and Computer Sciences
• May 2007

Identifying 15N-13C connectivity networks using covariance processing techniques of NMR...

• Magnetic Resonance in Chemistry
• January 2007

Automated structure verification based on a combination of 1D1H NMR and 2D1H13C HSQC s...

• Magnetic Resonance in Chemistry
• January 2007

Application of unsymmetrical indirect covariance NMR methods to the computation of the1...

• Magnetic Resonance in Chemistry
• January 2007

Mathematical generation of HSQC-NOESY data equivalent data using covariance processing ...

• Magnetic Resonance in Chemistry
• January 2007

Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?

• ChemInform
• October 2006

Computer-Assisted Structure Elucidation software CAN elucidate EXTREMELY complex molecu...

• Journal of Chemical Information and Computer Sciences
• July 2006

Chemical Structures

• June 2006

The Application of 1 H High-Resolution Magic-Angle Spinning NMR for the Study of Clay−...

• Langmuir
• May 2006

Assessing the organic composition of urban surface films using nuclear magnetic resonan...

• Chemosphere
• March 2006

Automated structure verification based on1H NMR prediction

• Magnetic Resonance in Chemistry
• January 2006

Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the eq...

• Journal of Heterocyclic Chemistry
• January 2006

Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing ...

• Magnetic Resonance in Chemistry
• January 2006

Practical Interpretation of P-31 NMR Spectra and Computer Assisted Structure Verificati...

• Angewandte Chemie International Edition
• November 2005

Computer-aided determination of relative stereochemistry and 3D models of complex organ...

• Tetrahedron
• October 2005

Long-Range 1H–15N Heteronuclear Shift Correlation

• January 2005

Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetri...

• Magnetic Resonance in Chemistry
• January 2005

Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection ...

• ChemInform
• November 2004

Book Review

• Phosphorus Sulfur and Silicon and the Related Elements
• November 2004

An addendum showing how an error crept into an article about NMR prediction

• Journal of Magnetic Resonance
• November 2004

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation fro...

• ChemInform
• July 2004

Automated structure elucidation of two unexpected products in a reaction of anα,β-unsat...

• Magnetic Resonance in Chemistry
• June 2004

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation fro...

• Journal of Chemical Information and Computer Sciences
• May 2004

Identifying residues in natural organic matter through spectral prediction and pattern ...

• Magnetic Resonance in Chemistry
• December 2003

Automated structure elucidation - the benefits of a symbiotic relationship between the ...

• Journal of Heterocyclic Chemistry
• November 2003

Computer-assisted structure elucidation of natural products with limited 2D NMR data: a...

• Magnetic Resonance in Chemistry
• January 2003

Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structur...

• Magnetic Resonance in Chemistry
• January 2003

Identification of degradants of a complex alkaloid using NMR cryoprobe technology and A...

• Journal of Heterocyclic Chemistry
• November 2002

Application of a New Expert System for the Structure Elucidation of Natural Products fr...

• Journal of Natural Products
• May 2002

A new approach to automated first-order multiplet analysis

• Magnetic Resonance in Chemistry
• January 2002

Applications of Computer Software for the Interpretation and Management of Mass Spectro...

• Current Topics in Medicinal Chemistry
• January 2002

An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and ...

• Fresenius Journal of Analytical Chemistry
• April 2001

Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of a...

• Magnetic Resonance in Chemistry
• January 2001

Improved Baseline Recognition and Modeling of FT NMR Spectra

• Journal of Magnetic Resonance
• September 2000

The Need for Systematic Naming Software Tools for Exchange of Chemical Information

• Molecules
• September 1999

Laboratory Information Management Systems (LIMS)

• January 1999

How Kodak built the first web-based information management system

• TrAC Trends in Analytical Chemistry
• August 1997

Microstructure analysis at the percolation threshold in reverse microemulsions

• Colloids and Surfaces A Physicochemical and Engineering Aspects
• August 1997

Reverse micelle to sponge phase transition

• The Journal of Chemical Physics
• May 1997

Self-diffusion near the percolation threshold in reverse microemulsions

• December 1996

Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations

• The Journal of Organic Chemistry
• January 1996

Substituent-induced chemical shifts of aromatic carbon centres in a series of non-acety...

• Magnetic Resonance in Chemistry
• December 1995

1H NMR Exchange Reactions in Tellurium(IV) Derivatives with Cleavage of Te-N Bonds

• Organometallics
• November 1995

A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyryl...

• The Journal of Organic Chemistry
• October 1995

Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6-Tetracyanobe...

• Journal of the American Chemical Society
• March 1995

Analysis of the13C and1H spectra of mixtures of benzylidene derivatives

• Magnetic Resonance in Chemistry
• August 1994

The use of NMR to study sodium dodecyl sulfate-gelatin interactions

• Langmuir
• January 1994

Global and internal molecular dynamics of poly(acrylamide- co -allyl 2-acetamido-2-deo...

• Canadian Journal of Chemistry
• December 1993

Cosurfactant-induced electron transfer in highly resistive microemulsions

• Langmuir
• November 1993

Thermolysis of 2-benzylidenebenzocyclobutenols

• The Journal of Organic Chemistry
• November 1992

Using 2D NMR spectroscopy to examine exchange between selenium and selenium-sulfur diha...

• Inorganic Chemistry
• October 1992

An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-ce...

• Journal of the American Chemical Society
• December 1991

Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupli...

• Inorganic Chemistry
• December 1991

1H and13C chemical shift assignments ofpara-substituted aryl 2-acetamido-2-deoxy-β-D-gl...

• Magnetic Resonance in Chemistry
• August 1991

EPR spectra in γ-irradiated PPN+HFeW(CO)9− crystals

• Magnetic Resonance in Chemistry
• May 1991

Using NMR spectroscopy to study molecular motions of alkyl chains

• Magnetic Resonance in Chemistry
• March 1991

EPR studies of chromium tungsten carbonyl sulfur dimer, S[M(CO)5]2-, radicals (M = chro...

• Organometallics
• January 1991

Electron paramagnetic resonance studies of radical pairs [M(CO) ? 5 ]2(M = Cr, Mo, W) t...

• Journal of the Chemical Society Faraday Transactions
• January 1991

Electron paramagnetic resonance study of isolated free radical pairs in M+18-crown-6 TC...

• Journal of the Chemical Society Faraday Transactions
• January 1991

Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-cen...

• Journal of the American Chemical Society
• January 1991

EPR studies of M(CO)5- radicals (M = chromium, molybdenum, tungsten) trapped in single ...

• Organometallics
• August 1990

ESR spectrum of the diiron octacarbonyl (Fe2(CO)8-) radical trapped in single crystals ...

• Organometallics
• March 1990

The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice r...

• Journal of Magnetic Resonance (1969)
• February 1990

Electron Paramagnetic Resonance examination of the efficiency of back-bonding in organo...

• Journal of the Chemical Society Dalton Transactions
• January 1990

Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ? single crystals (TCNQ = tetracyanoq...

• Journal of the Chemical Society Chemical Communications
• January 1990

Single-crystal electron-spin resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl rad...

• Magnetic Resonance in Chemistry
• December 1989

How 15N NMR can be used in the structure elucidation of complex alkaloid natural products

Front Matter

Chapter 12. Ligand-Based Modeling of Toxicity

Chapter 6. CASE 2D NMR-based Expert Systems

Conclusions

Chapter 9. Approaches to Algorithmic Structure Elucidation

Chapter 11. Challenging Structure Elucidator

Chapter 2. Cognitive Peculiarities of the Structure Elucidation Problem

Chapter 3. Methods of NMR Spectrum Prediction and Structure Verification

Chapter 7. The Knowledge Base of the Structure Elucidator CASE System

Chapter 14. An Evaluation of the Performance of the Structure Elucidator System

Chapter 5. CASE Expert Systems Based on 1D NMR Spectra

Chapter 4. Methods of Relative Stereochemistry Determination in CASE Systems

Chapter 8. Primary Data Processing: Preparation, Input and Checking

Chapter 13. Comparison of Systematic CASE Systems versus a Traditional Approach

Small molecule bioactivity databases

Chapter 12. Structural Revisions of Natural Products with the Aid of the Structure Eluc...

Chapter 10. The Challenge of Non-Standard Spectral Responses and the Role of Fuzzy Stru...

Chapter 8. Covariance NMR