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25 research outputs found
Chemical Markup, XML and the Worldwide Web. Part 5. Applications of Chemical Metadata in RSS Aggregators
Author
Berners-Lee T.
Egon L. Willighagen
+13Â more
Henry S. Rzepa
Krause S.
Mark J. Williamson
Murray-Rust P.
Murray-Rust P.
Murray-Rust P.
Murray-Rust P.
Peter Murray-Rust
Rzepa H. S.
Rzepa H. S.
Steinbeck C.
Stewart J. J. P. MOPAC
Willighagen E. L
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Prediction of Critical Temperatures and Pressures of Industrially Important Organic Compounds from Molecular Structure
Author
Bea H.-K.
Belsey D. A.
+12Â more
Design Institute for Physical Property Data (DIPPR).
Egolf L. M.
Engelhardt H. L.
Johnson S. R.
Mitchell B. E.
Russell C. J.
Stanton D. T.
Stanton D. T.
Stewart J. P. P.
Stewart J. P. P. MOPAC A
Sutter J. M.
Xu L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Reaction-Path Dynamics Study of Competing Channels in the Thermal Unimolecular Decomposition of Isoxazole
Author
Califano S.
Doughty A.
+19Â more
Frisch M. J.
Frisch M. J.
Frisch M. J.
Hehre W. J.
Kato S.
Komornicki A.
Lifshitz A.
Lifshitz A.
Lifshitz A.
Miller W. H.
Okada K.
Oref I.
Saito K.
Saito K.
Shimofuji K.
Stewart J. J. P.
Stewart J. J. P. MOPAC
Stiefvater O. L.
Truhlar D. G.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
A 3D QSAR Study on a Set of Dopamine D 4
Author
Amsler H. A.
Boström J.
+35Â more
Bush L.
Böhm M.
Casey D. E
Cho S. J.
Cramer R. D.
Froimowitz M.
Gazi L.
Gerhard Klebe
Hadley M. S.
Janssen P. A. J.
Jonas Boström
Klaus Gundertofte
Klebe G
Klebe G.
Klebe G.
Kulagowski J. J.
Kulagowski J. J.
Liegeois J.-F.
Liljefors T.
Markus Böhm
Matsumoto M.
MOPAC
Nikam S. S.
Palm J.
Rowley M.
Seeman P
Seeman P.
Showell G. A.
Steiner G.
Stewart J. J. P. MOPAC
TenBrink R. E.
Thurkauf A.
Van Tol H. H. M.
Viswanadhan V. N.
Wright J. L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Development of Binary Classification of Structural Chromosome Aberrations for a Diverse Set of Organic Compounds from Molecular Structure
Author
Abbreviations MOPAC
Aleman C.
+35Â more
Bakkan G. A.
Balaban A. T.
Dewar M. J. S.
Dixon S. L.
Huberty C. J.
Jurs P. C.
Kelder J.
Kier L. B.
Kier L. B.
Kier L. B.
Kier L. B.
Kier L. B.
Kier L. B.
Kimura T.
Liu S.
Luke B. T.
Masters T.
Mattioni B. E.
Mosier P. D.
Muller W. R.
Ojiama T.
Pearlman R. S.
Pimentel G. C.
Randic M.
Randic M.
Rohrbaugh R. H.
Serra J. R.
Stanton D. T.
Stewart J. P. P.
Stewart J. P. P.
Stouch T. R.
Stuper A. J.
Sutter J. M.
Todeschini R.
Trimbrell J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Similarity Searching in Files of Three-Dimensional Chemical Structures:â Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors
Author
Allen F. H.
Ansgar Schuffenhauer
+26Â more
Bemis G. W.
Burger A
CarbĂł R.
Downs G. M.
Drayton S. K.
Fisanick W.
Flower D. R
Ginn C. M. R.
Good A. C.
Johnson J. W.
Lipinski C. A
Mallamo J. P.
Mestres J.
Nilakantan R.
Patterson D. E.
Pepperrell C. A.
Peter Willett
Petke J. D
Richard A. M
Sanz F.
Stewart J. J. P. MOPAC
Thorner D. A.
UjvĂĄry I
Valerie J. Gillet
Wild D. J.
Willett P.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Two-Color Zero Kinetic Energy Photoelectron Spectra of Benzonitrile and Its van der Waals Complexes with Argon. Adiabatic Ionization Potentials and Cation Vibrational Frequencies
Author
Bieske E. J.
Chewter L. A.
+27Â more
Cockett M. C. R.
Cockett M. C. R.
Cockett M. C. R.
CsĂĄszĂĄr A. G.
Danchinov K. M.
Dyke J. M.
Green J. H. S.
Hobza P.
Kimura K.
Kimura K.
Kimura K.
Kimura K.
Kobayashi T.
Kobayashi T.
MĂŒller-Dethlefs K.
MĂŒller-Dethlefs K.
Sato K.
Sato S.
Smith W. L.
Stewart J. J. P. MOPAC
Takahashi M.
Takahashi M.
Takahashi M.
Takayanagi M.
Tan H. T.
Thistlethwaite P. J.
Turner D. W.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. 2. DFT Results
Author
Becke A. D.
Curtiss L. A.
+24Â more
Curtiss L. A.
Dewar M. J. S.
El-Azhary A. A.
Frisch M. J.
Fujio Mizukami
Gyula Tasi
Hertwig R. H.
Hirose C
HĂŒttner W.
Landsberg B. M.
Lide D. R
Lide D. R.
Mochel A. R.
Nelson R. D.
Parr R. G.
Smith B. J.
Sobolev G. A.
Stephens P. J.
Stewart J. J. P. MOPAC
Tasi G.
Tasi G.
Tasi G.
Tasi G.
Wong M. W
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Mesomorphism and Polar Distortion in 1,4,5,8-Tetrasubstituted Anthraquinones and Anthracenes
Author
Billard J.
Billard J.
+49Â more
Billard J.
Blinov L. M.
Brotin T.
Böttcher C. J. F.
Carfagna C.
Carfagna C.
Chikashita H.
Closs F.
Demus D
Demus D.
Derzhanski A.
Desvergne J. P.
Dewar M. J. S.
Diele S.
Diele S.
Doucet J.
Friedel M. G.
Goodby J. W.
Gray G. W.
Guillon D.
Ivashchenko A. V.
Kim H.
Kishikawa K.
Kitaigorodsky A. I.
Landolt-Börnstein
MalthĂȘte J.
MalthĂȘte J.
Marshall P. G.
Mikhno O. A.
Murdock K. C.
Niori T.
Norvez S.
Pensec S.
Pensec S.
Petrov A. G.
Piechocki C.
Piechocki C.
Queguiner A.
Sinclair V. C.
Siriwardane U.
Skoulios
Skoulios A.
Stewart J. J. P.
Stewart J. J. P. MOPAC
Tanford C.
Walba D. M.
Watkin D. J.
Zimmermann H.
Zollinger H.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Synthesis and Anti-Trypanosomal Activity of Various 8-Aza-7-deaza-5â-noraristeromycin Derivatives
Author
Bacchi C. J.
Bacchi C. J.
+22Â more
Berens R. L.
Cottam H. B.
Davoll J. A.
De Clercq E.
Deardorff D. R.
Deardorff D. R.
Hirumi H.
Laumen K.
Laumen K.
Mitsunobu O
Montgomery J. A.
Revenkar G. R.
Robins R. K
Seela F.
Seley K. L.
Siddiqi S. M.
Siddiqi S. M.
Siddiqi S. M.
Stewart J. J. P. MOPAC
Trost B. M.
VanReheenen V.
Wolfe M. S.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
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