AW
Antony Williams
Computational Chemist, Center for Computational Toxicology and Exposure, US-EPA (Chemistry)
United States
Achievements
Publications
- F.L. Lee, K.F. Preston, A.J. Williams, L.H. Sutcliffe, A.J. Banister, S.T. Wait, A single-crystal electron paramagnetic resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl radical Magn. Reson. Chem. 27, 1161-1165 (1989)
- Automated systematic nomenclature generation for organic compounds DOI: 10.1002/wcms.1118
- Structure revision of asperjinone using computer-assisted structure elucidation methods DOI: 10.1021/np300218g
- Automated systematic nomenclature generation for organic compounds DOI: 10.1002/wcms.1118
- A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: Highly modified halogenated dipeptides from thuiaria breitfussi DOI: 10.1002/anie.201203960
- Annotating human P-glycoprotein bioassay data DOI: 10.1002/minf.201200059
- Blind trials of computer-assisted structure elucidation software DOI: 10.1186/1758-2946-4-5
- Elucidating 'undecipherable' chemical structures using computer-assisted structure elucidation approaches DOI: 10.1002/mrc.2849
- Four disruptive strategies for removing drug discovery bottlenecks DOI: 10.1016/j.drudis.2012.10.007
- Identification of "known unknowns" utilizing accurate mass data and chemspider DOI: 10.1007/s13361-011-0265-y
- InChI: Connecting and navigating chemistry DOI: 10.1186/1758-2946-4-33
- Open drug discovery teams: A chemistry mobile app for collaboration DOI: 10.1002/minf.201200034
- Open PHACTS: Semantic interoperability for drug discovery DOI: 10.1016/j.drudis.2012.05.016
- Redefining cheminformatics with intuitive collaborative mobile apps DOI: 10.1002/minf.201200010
- Towards a gold standard: Regarding quality in public domain chemistry databases and approaches to improving the situation DOI: 10.1016/j.drudis.2012.02.013
- Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models DOI: 10.1371/journal.pcbi.1002706
- Collaborative Computational Technologies for Biomedical Research DOI: 10.1002/9781118026038
- Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases DOI: 10.1002/9781118026038.ch22
- Collaborations in Chemistry DOI: 10.1002/9781118026038.ch5
- Frontmatter DOI: 10.1002/9781118026038.fmatter
- Index DOI: 10.1002/9781118026038.index
- A quality alert and call for improved curation of public chemistry databases DOI: 10.1016/j.drudis.2011.07.007
- In silico repositioning of approved drugs for rare and neglected diseases DOI: 10.1016/j.drudis.2011.02.016
- Mobile apps for chemistry in the world of drug discovery DOI: 10.1016/j.drudis.2011.09.002
- Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information DOI: 10.1186/1758-2946-3-S1-P20
- Smart phones, a powerful tool in the chemistry classroom DOI: 10.1021/ed200029p
- A predictive ligand-based Bayesian model for human drug-induced liver injury DOI: 10.1124/dmd.110.035113
- Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining DOI: 10.1186/1758-2946-2-3
- Chemspider: An online chemical information resource DOI: 10.1021/ed100697w
- Empirical and DFT GIAO quantum-mechanical methods of 13C chemical shifts prediction: Competitors or collaborators? DOI: 10.1002/mrc.2571
- Erratum: Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining (Journal of Cheminformatics (2010) 2 (3)) DOI: 10.1186/1758-2946-2-4
- Laboratory Information Management Systems (LIMS) DOI: 10.1016/B978-0-12-374413-5.00070-1
- Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial "hits" and drugs DOI: 10.1039/c0md00129e
- Precompetitive preclinical ADME/Tox data: Set it free on the web to facilitate computational model building and assist drug development DOI: 10.1039/b917760b
- Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems DOI: 10.1039/c002332a
- When pharmaceutical companies publish large datasets: An abundance of riches or fool's gold? DOI: 10.1016/j.drudis.2010.08.010
- A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
- Along came chemspider...
- Computer-assisted methods for molecular structure elucidation: Realizing a spectroscopist's dream DOI: 10.1186/1758-2946-1-3
- Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
- Free online resources enabling crowd-sourced drug discovery
- The application of empirical methods of13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
- The spectral game: Leveraging open data and crowdsourcing for education DOI: 10.1186/1758-2946-1-9
- A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
- Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: Revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
- Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
- Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
- Multistep correlations via covariance processing of COSY/GCOSY spectra: Opportunities and artifacts DOI: 10.1002/mrc.2260
- Performance validation of neural network based13C NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
- Public chemical compound databases
- Toward more reliable 13C and1H chemical shift prediction: A systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
- Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2J CH and 4JCH correlation responses DOI: 10.1002/jhet.5570450426
- Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
- 13C-15N connectivity networks via unsymmetrical indirect covariance processing of 1H-13C HSQC and 1H-15N IMPEACH spectra
- 13C-15N correlation via unsymmetrical indirect covariance NMR: Application to vinblastine DOI: 10.1021/np070361t
- Application of unsymmetrical indirect covariance NMR methods to the computation of the13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
- Automated structure verification based on a combination of 1D1H NMR and 2D1H-13C HSQC spectra DOI: 10.1002/mrc.2034
- Fuzzy structure generation: A new efficient tool for Computer-Aided Structure Elucidation (CASE) DOI: 10.1021/ci600528g
- Major structural components in freshwater dissolved organic matter DOI: 10.1021/es0713072
- The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
- Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
- Utilizing unsymmetrical indirect covariance processing to define 15N-13C connectivity networks DOI: 10.1002/mrc.2029
- Are deterministic expert systems for computer-assisted structure elucidation obsolete? DOI: 10.1021/ci050469j
- Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy DOI: 10.1016/j.chemosphere.2005.07.013
- Automated structure verification based on1H NMR prediction DOI: 10.1002/mrc.1781
- Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data DOI: 10.1002/mrc.1766
- The ACS style guide: Effective communication of scientific information
- The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes DOI: 10.1021/la052679w
- Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC-COSY or HSQC-TOCSY spectra DOI: 10.1002/jhet.5570430124
- Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing DOI: 10.1002/mrc.1674
- Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra DOI: 10.1016/j.tet.2005.08.022
- Automated structure elucidation of two unexpected products in a reaction of an α,β-unsaturated pyruvate DOI: 10.1002/mrc.1396
- Erratum: Using neural networks for13C NMR chemical shift prediction - Comparison with traditional methods (Journal of Magnetic Resonance (2002) 157 (242-252)) DOI: 10.1016/j.jmr.2004.07.012
- Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets DOI: 10.1002/mrc.1308
- Structure elucidation from 2D NMR spectra using the StrucEluc expert system: Detection and removal of contradictions in the data DOI: 10.1021/ci049956
- Structure elucidator: A versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments DOI: 10.1021/ci0341060
- Automated Structure Elucidation - The Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System
- Computer-assisted structure elucidation of natural products with limited 2D NMR data: Application of the StrucEluc system DOI: 10.1002/mrc.1187
- Quindolinocryptotackieine: The elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR DOI: 10.1002/mrc.1227
- A new approach to automated first-order multiplet analysis DOI: 10.1002/mrc.1014
- Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data DOI: 10.1021/np0103315
- Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science.
- Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator
- Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6] DOI: 10.1002/mrc.955
- An expert system for automated structure elucidation utilizing1H-1H, 13C-1H and15N-1H 2D NMR correlations
- An integrated desktop mass spectrometry: Processing and molecular structure management system
- Improved Baseline Recognition and Modeling of FT NMR Spectra DOI: 10.1006/jmre.2000.2121
- Recent advances in NMR prediction and automated structure elucidation software
- Laboratory Information Management Systems (LIMS) DOI: 10.1006/rwsp.2000.0154
- Spectroscopy management needs as part of an analytical laboratory information management system
- The need for systematic naming software tools for exchange of chemical information
- Cosurfactant facilitated transport in reverse microemulsions
- Microstructure analysis at the percolation threshold in reverse microemulsions DOI: 10.1016/S0927-7757(96)03967-2
- Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
- Web-based information management system DOI: 10.1016/S0165-9936(97)00046-0
- Facile rearrangements of alkynylamino heterocycles with noble metal cations
- 1H NMR exchange reactions in tellurium(IV) derivatives with cleavage of Te-N bonds
- A mechanism for heteroatom scrambling in the synthesis of unsymmetrical chalcogenopyrylium trimethine dyes
- Single-crystal EPR study of triplet excitons in tetraethylammonium 2,3,5,6-tetracyanobenzoquinonide. Evidence for an interdimer triplet exciton
- NMR analysis of interfacial structure transitions accompanying electron-transfer threshold transition in reverse microemulsions
- The use of NMR to study sodium dodecyl sulfate-gelatin interactions
- Cosurfactant-induced electron transfer in highly resistive microemulsions
- Thermolysis of 2-benzylidenebenzocyclobutenols
- An X-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered radical tricarbonylbis(triphenylphosphine)iron(I), {Fe(CO)3(PPh3)2 +}. A theoretical examination of the structural preferences of five-coordinated seventeen-electron complexes
- Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling promoted by a mononuclear titanium(II) compound. Preparation and characterization of two titanium(IV) imido derivatives
- Combined X-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type {η5-C5R5Cr(CO)2L} (R = H, Me; L = CO, tertiary phosphine)
- Electron paramagnetic resonance studies of radical pairs [M(CO)5 -]2 (M = Cr, Mo, W) trapped in single crystals of PPh4 +HM(CO)5 - DOI: 10.1039/FT9918703121
- Electron paramagnetic resonance study of isolated free radical pairs in M+ 18-crown-6 TCNQ-. (TCNQ = 7,7′,8,8′-tetracyano-p-quinodimethane; M = K, Rb) DOI: 10.1039/FT9918702229
- EPR spectra of (C5Me5)MoCl2(PMe3)2 in solution and in single crystals of (C5Me5)MoCl(PMe3)2(N2)
- EPR studies of S[M(CO)5]2 - radicals (M = Cr, W) trapped in single crystals of PPN+HS[M(CO)5]2 -
- Electron paramagnetic resonance study of the [W(CO)4{P(OMe)3}]- radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}] DOI: 10.1039/DT9900003655
- EPR spectrum of the Fe2(CO)8 - radical trapped in single crystal of PPN+HFe2(CO)8 -
- EPR studies of M(CO)5 - radicals (M = Cr, Mo, W) trapped in single crystals of PPN+HM(CO)5 -
- Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ- single crystals (TCNQ = tetracyanoquinodimethane) DOI: 10.1039/C39900000439
- NMR relaxation studies of internal motions: A comparison between micelles and related systems
- Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2 2+] [C3(C(CN) 2)3 -]2
- The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data
- ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Structure Elucidation (CASE) Systems DOI: 10.1002/chin.201051271
- Chemistry Crowdsourcing and Open Notebook Science DOI: 10.1038/npre.2008.1505.1
- Chemistry in your kitchen DOI: 10.1038/nchem.633
- Finding Promiscuous Old Drugs for New Uses DOI: 10.1007/s11095-011-0486-6
- InChI: connecting and navigating chemistry DOI: 10.1186/1758-2946-4-33
- Long-Range1H—15N Heteronuclear Shift Correlation DOI: 10.1002/chin.200727280
- ONS Open Melting Point Collection DOI: 10.1038/npre.2011.6229
- Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research DOI: 10.1007/s11095-010-0059-0
- Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
- Self-diffusion near the percolation threshold in reverse microemulsions DOI: 10.1103/PhysRevE.54.R5913
- When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? DOI: 10.1016/j.drudis.2010.08.010
- Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems
- Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development DOI: 10.1039/b917760b
- Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
- Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs DOI: 10.1039/c0md00129e
- Laboratory Information Management Systems (LIMS)
- Laboratory Information Management Systems (LIMS)
- Laboratory Information Management Systems (LIMS)
- Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
- Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
- Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
- Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
- Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
- Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
- ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
- ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
- ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
- Beautifying Data in the Real World
- Beautifying Data in the Real World
- Beautifying Data in the Real World
- Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
- Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
- Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
- … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
- … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
- … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
- The Spectral Game: leveraging Open Data and crowdsourcing for education
- The Spectral Game: leveraging Open Data and crowdsourcing for education
- The Spectral Game: leveraging Open Data and crowdsourcing for education
- The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
- The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
- The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
- Free online resources enabling crowd-sourced drug discovery
- Free online resources enabling crowd-sourced drug discovery
- Free online resources enabling crowd-sourced drug discovery
- Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
- Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
- Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
- Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
- Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
- Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
- Beautifying Data in the Real World
- Beautifying Data in the Real World
- Beautifying Data in the Real World
- A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
- A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
- A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
- … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
- … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
- … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
- Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
- Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
- Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
- Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
- Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
- Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
- Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
- Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
- Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
- Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
- Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
- Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
- Public chemical compound databases
- Public chemical compound databases
- Public chemical compound databases
- Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
- Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
- Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
- Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
- Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
- Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
- Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
- Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
- Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
- Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
- Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
- Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
- ChemSpider and its demanding web: Building a structure centric community for chemists
- ChemSpider and its demanding web: Building a structure centric community for chemists
- ChemSpider and its demanding web: Building a structure centric community for chemists
- Chemistry Crowdsourcing and Open Notebook Science
- Chemistry Crowdsourcing and Open Notebook Science
- Chemistry Crowdsourcing and Open Notebook Science
- Automated Identification and Conversion of Chemical Names to Structure Searchable Information
- Automated Identification and Conversion of Chemical Names to Structure Searchable Information
- Automated Identification and Conversion of Chemical Names to Structure Searchable Information
- Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
- Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
- Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
- Applications of 15N NMR spectroscopy in alkaloid chemistry
- Applications of 15N NMR spectroscopy in alkaloid chemistry
- Applications of 15N NMR spectroscopy in alkaloid chemistry
- A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
- A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
- A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
- Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
- Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
- Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
- Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
- Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
- Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
- The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
- The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
- The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
- Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
- Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
- Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
- COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
- COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
- COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
- Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
- Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
- Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
- Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C (15)N HSQC-IMPEACH and (13)C (15)N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
- Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C (15)N HSQC-IMPEACH and (13)C (15)N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
- Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C (15)N HSQC-IMPEACH and (13)C (15)N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
- Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain … DOI: 10.1002/jhet.5570430124
- The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes
- Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
- Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
- Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
- Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
- Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
- Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
- Chemical Structures
- Chemical Structures
- Chemical Structures
- Automated structure verification based on 1H NMR prediction
- Automated structure verification based on 1H NMR prediction
- Automated structure verification based on 1H NMR prediction
- Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
- Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
- Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
- … of relative stereochemistry and 3D models of complex organic molecules from 2D NMR … DOI: 10.1016/j.tet.2005.08.022
- Software for interactive curve resolution using SIMPLISMA
- Long-range 1H-15N heteronuclear shift correlation DOI: 10.1016/S0066-4103(04)55001-9
- Long-range 1 H–15 N 2D NMR methods DOI: 10.1016/S0066-4103(04)55001-9
- Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing
- Practical interpretation of P-31 NMR spectra and computer assisted structure verification
- Identifying residues in natural organic matter through spectral prediction and pattern … DOI: 10.1002/mrc.1308
- Automated structure elucidation of two unexpected products in a reaction of an α, β- … DOI: 10.1002/mrc.1396
- Addendum to Using neural networks for 13C NMR chemical shift predictio comparison with …
- … structure elucidation-the benefits of a symbiotic relationship between the spectroscopist …
- Computer-assisted structure elucidation of natural products with limited 2D NMR data: … DOI: 10.1002/mrc.1187
- Applications and Advances in Cryogenic NMR Probes and Computer-Assisted Structure …
- … -temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3 [ … DOI: 10.1002/mrc.955
- Identification of degradants of a complex alkaloid using NMR cryptoprobe technology and …
- Applications of computer software for the interpretation and management of mass …
- Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data
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- An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations DOI: 10.1007/s002160100757
- Recent advances in NMR prediction and automated structure elucidation software
- Photographic emulsion having an improved speed, photographic element containing said …
- Improved baseline recognition and modeling of FT NMR spectra DOI: 10.1006/jmre.2000.2121
- The need for systematic naming software tools for exchange of chemical information DOI: 10.3390/40900255
- Developments in NMR Chemical Shift Prediction and Utilization of User Databases to Improve …
- Web-based information management system DOI: 10.1016/S0165-9936(97)00046-0
- Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
- Microstructure analysis at the percolation threshold in reverse microemulsions DOI: 10.1016/S0927-7757(96)03967-2
- Cosurfactant facilitated transport in reverse microemulsions
- Self-diffusion near the percolation threshold in reverse microemulsions
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- Dynamic Properties of Interfaces & Association Structures
- Substituent-induced chemical shifts of aromatic carbon centres in a series of non- … DOI: 10.1002/mrc.1260331208
- A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical … DOI: 10.1021/jo00125a066
- Analysis of the 13C and 1H spectra of mixtures of benzylidene derivatives DOI: 10.1002/mrc.1260320812
- … (acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13 C NMR … DOI: 10.1139/v93-249
- Global and internal molecular dynamics of poly (acrylamide-co-allyl 2-acetamido-2-deoxy- … DOI: 10.1139/v93-249
- Cosurfactant-induced electron transfer in highly resistive microemulsions DOI: 10.1021/la00035a009
- 2D Hetero and Homonuclear NMR Study of AK^+ Competitive Fluorescent Inhibitor of the H …
- Thermolysis of 2-benzylidenebenzocyclobutenols DOI: 10.1021/jo00050a038
- Exchange processes in diselenium and selenium-sulfur dihalides, Se 2 X 2 and SeSX … DOI: 10.1021/ic00048a018
- Exchange processes in diselenium and selenium-sulfur dihalides, Se2X2 and SeSX2 (X = Br, Cl). A 77Se 2D-EXSY study
- EPR studies of chromium tungsten carbonyl sulfur dimer, S 2-, radicals (M= …
- EPR spectra of dichloro (pentamethylcyclopentadienyl) bis (trimethylphosphine) molybdenum …
- EPR spectra in γ-irradiated PPN+ HFeW (CO) 9-crystals NRCC No. 32321 DOI: 10.1002/mrc.1260290512
- Electron Paramagnetic Resonance Study of Isolated Pairs in Mþ18-Crown-6 TCNQ–
- Electron paramagnetic resonance studies of radical pairs 2 (M= Cr, MO, …
- Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered … DOI: 10.1021/ja00002a023
- Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling … DOI: 10.1021/ic00025a036
- Carbon-13 NMR relaxation study of the overall and internal motions in compounds … DOI: 10.1002/mrc.1260290314
- An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered … DOI: 10.1021/ja00026a019
- 1H and 13C chemical shift assignments of para-substituted aryl 2-acetamido-2-deoxy-β-D- … DOI: 10.1002/mrc.1260290817
- The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice …
- Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene) 2 + 2 ][C3(C(CN)2) - 3 ]2
- Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ− single crystals(TCNQ= … DOI: 10.1039/c39900000439
- ESR spectrum of the diiron octacarbonyl (Fe2 (CO) 8-) radical trapped in single crystals of … DOI: 10.1021/om00117a027
- EPR studies of M (CO) 5-radicals (M= chromium, molybdenum, tungsten) trapped in single …
- Electron paramagnetic resonance study of the –radical anion trapped …
- Single-crystal electron-spin resonance study of the 4-phenyl-1, 2, 3, 5-dithiadiazolyl … DOI: 10.1002/mrc.1260271210
- Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments
- Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data
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- Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE) DOI: 10.1021/ci600528g
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- Are deterministic expert systems for computer-assisted structure elucidation obsolete? DOI: 10.1021/ci050469j
- Applications of 15 N NMR in alkaloid chemistry