Publications
Some Scigress Explorer (CAChe) publications:
Feroz Khan, Abha Meena, Ashok Sharma
QSPR & Docking Based Virtual Screening of Anti-Cancer Leads
Biobytes, Volume 4, March 2009, Page 43-46A. Altun, K. Golcuk, M. Kumru
Vibrational and thermal studies of metal(II) [Ni(II), Zn(II) and Cd(II)] iodide m-methylaniline complexes
Vibrational Spectroscopy, Volume 31, Issue 2, 6 May 2003, Pages 215-225A. Altun, K. Golcuk, M. Kumru
Vibrational and thermal studies of p-methylaniline complexes with Ni(II), Zn(II) and Cd(II) iodides
Vibrational Spectroscopy, Volume 33, Issues 1-2, 19 December 2003, Pages 63-74A. Huczynski, I. Binkowska, A. Jarczewski, B. Brzezinski
Spectroscopic studies of the 1:1 complexes of 4-nitrophenyl[bis(ethylsulfonyl)]methane and phenyl[bis(ethylsulfonyl)]methane with 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene and 1,5,7-triazabicyclo[4.4.0]dec-5-ene
Journal of Molecular Structure, Volume 841, Issues 1-3, 30 September 2007, Pages 133-136Aakeroy, Christer B. and Peter B. Hitchcock and Kenneth R. Seddon.
Organic Salts of L-Tartaric Acid: Materials for Second Harmonic Generation with a Crystal Structure Governed by an Anionic Hydrogen-Bonded Network.
J. Chem. Soc., Chem. Commun., 1992, pp. 553-555.Adam Huczynski, Bogumil Brzezinski, Franz Bartl
Structures of complexes of benzyl and allyl esters of monensin A with Mg2+, Ca2+, Sr2+, Ba2+ cations studied by ESI-MS and PM5 methods
Journal of Molecular Structure, In Press, Corrected Proof, Available online 1 November 2007
Spectroscopic, mass spectrometry and semiempirical investigation of a new 2-methoxyethyl ester of monensin A and its complexes with Li+, Na+ and K+ cations
Journal of Molecular Structure, Volume 874, Issues 1-3, 28 February 2008, Pages 89-100
Spectroscopic, mass spectrometry, and semiempirical investigations of a new 2-(2-methoxyethoxy)ethyl ester of Monensin A and its complexes with monovalent cations
Journal of Molecular Structure, Volume 879, Issues 1-3, 15 May 2008, Pages 14-24Adam Huczynski, Dominik Michalak, Piotr Przybylski, Bogumil Brzezinski, Franz Bartl
Monensin A benzyl ester and its complexes with monovalent metal cations studied by spectroscopic, mass spectrometry and semiempirical methods
Journal of Molecular Structure, Volume 797, Issues 1-3, 18 September 2006, Pages 99-110Adam Huczynski, Dominik Michalak, Piotr Przybylski, Bogumil Brzezinski, Franz Bartl
Spectroscopic, mass spectrometry and semiempirical investigation of a new Monensin A allyl ester and its complexes with Li+, Na+ and K+cations
Journal of Molecular Structure, Volume 828, Issues 1-3, 28 February 2007, Pages 130-141
Molecular structure of rubidium six-coordinated dihydrate complex with monensin A
Journal of Molecular Structure, In Press, Corrected Proof, Available online 15 December 2007
Molecular structure of the 1:1 inclusion complex of monensin A lithium salt with acetonitrile
Journal of Molecular Structure, Volume 871, Issues 1-3, 15 December 2007, Pages 92-97
Molecular structure of the 1:1 inclusion complex of monensin A sodium salt with acetonitrile
Journal of Molecular Structure, Volume 832, Issues 1-3, 30 April 2007, Pages 84-89Adam Huczynski, Piotr Przybylski, Bogumil Brzezinski
NMR, FTIR, ESI-MS and semiempirical study of a new 2-(2-hydroxyethoxy)ethyl ester of monensin A and its complexes with alkali metal cations
Tetrahedron, Volume 63, Issue 36, 3 September 2007, Pages 8831-8839
Complexes of monensin A methyl ester with Mg2+, Ca2+, Sr2+, Ba2+ cations studied by electrospray ionization mass spectrometry and PM5 semiempirical method
Journal of Molecular Structure, Volume 788, Issues 1-3, 8 May 2006, Pages 176-183
Investigation of complex structures of a new 2-hydroxyethyl ester of Monensin A with Mg2+, Ca2+, Sr2+, Ba2+ cations using electrospray ionization mass spectrometry and semiempirical PM5 methods
Journal of Molecular Structure, Volume 829, Issues 1-3, 17 March 2007, Pages 111-119
Structure of complexes of lasalocid m-nitrobenzyl ester with monovalent metal cations
Journal of Molecular Structure, In Press, Corrected Proof, Available online 1 February 2008
Structural and spectroscopic studies of the 1:1 complex of lasalocid acid with 1,5,7-triazabicyclo[4.4.0]dec-5-ene
Journal of Molecular Structure, Volume 875, Issues 1-3, 17 March 2008, Pages 501-508
Structural and spectroscopic studies of new o-, m- and p-nitrobenzyl esters of lasalocid acid
Journal of Molecular Structure, Volume 877, Issues 1-3, 17 April 2008, Pages 105-114Ahmet Altun, Kurtulus Golcuk, Mustafa Kumru, Abraham F. Jalbout
Electron-conformational study for the structure–hallucinogenic activity relationships of phenylalkylamines
Bioorganic & Medicinal Chemistry, Volume 11, Issue 18, 1 September 2003, Pages 3861-3868Amit Basak, Subhendu Sekhar Bag, Ajoy Basak
Design and synthesis of a novel enediynyl pentapeptide with predominantly ?-turn structural motif and its potential as a fluorescence-based chemosensor
Bioorganic & Medicinal Chemistry, Volume 13, Issue 12, 2 June 2005, Pages 4096-4102Andreas Klamt
References
COSMO-RS, 2005, Pages 221-229
Identification of kinetic and thermodynamic reaction parameters from online calorimetric and IR-ATR data using a new combined evaluation algorithm
Chemical Engineering Science, Volume 59, Issue 24, December 2004, Pages 5795-5806
Phenylethyl-substituted pyrimido[2,1-f]purinediones and related compounds: Structure–activity relationships as adenosine A1 and A2A receptor ligands
Bioorganic & Medicinal Chemistry, Volume 15, Issue 22, 15 November 2007, Pages 6956-6974
Synthesis and biological activity of tricyclic aryloimidazo-, pyrimido-, and diazepinopurinediones
Bioorganic & Medicinal Chemistry, Volume 14, Issue 21, 1 November 2006, Pages 7258-7281Arjan W. Kleij, Robert A. Gossage, Robertus J. M. Klein Gebbink, Nils Brinkmann, Ed J. Reijerse, Udo Kragl, Martin Lutz, Anthony L. Spek, and Gerard van Koten
A “Dendritic Effect” in Homogeneous Catalysis with Carbosilane-Supported Arylnickel(II) Catalysts: Observation of Active-Site Proximity Effects in Atom-Transfer Radical Addition
Journal of the American Chemical Society; 2000,122, 12112-12124.Armin Sautter, Dietmar G. Schmid, Gunther Jung, and Frank Wurthner
A Triangle-Square Equilibrium of Metallosupramolecular Assemblies Based on Pd(II) and Pt(II) Corners and Diazadibenzoperylene Bridging Ligands
Journal of the American Chemical Society; 2001,123, 5424-5430.Astrid Netz, Kurt Polborn, and Thomas J. J. Muller
Diastereoselective Propargylations with Planar Chiral Chromiumcarbonyl Arene Complex Substituted Propargyl Cations(Scientific Paper)
Journal of the American Chemical Society; 2001,123, 3441-3453.Balkus, K.J., et al.
Synthesis of aluminium phosphate molecular sieves using cobalticinium hydroxide.
Microporous Materials, No. 3, 1995 pp. 489-495.Balkus, K.J., Krystyna Nowinska
Intrazeolite organometallics Pentamethylcyclopentadienyl rhodium complexes.
Microporous Materials, No. 3, 1995, pp. 665-686.Barry M. Trost and Hisanaka Ito
A Direct Catalytic Enantioselective Aldol Reaction via a Novel Catalyst Design
Journal of the American Chemical Society; 2000,122, 12003-12004.Berthold Kersting, Michel Meyer, Ryan E. Powers, and Kenneth N. Raymond
Dinuclear Catecholate Helicates: Their Inversion Mechanism
J. Am. Chem. Soc. 1996, 118(30), 7221-7222.
ESI MS, NMR and PM5 semiempirical studies of oligomycin A and its complexes with Li+ and Na+ cations
Journal of Molecular Structure, Volume 738, Issues 1-3, 14 March 2005, Pages 261-270Bodor, Nicholas, Huang, Ming-Ju
On the Reactivity of CFnH3-nCHX(n=0,1,2, and 3, and X=H or Halogen atom)
Tetrahedron, Vol. 48, pp. 5823-5830, 1992.Bodor, Nicholas, Huang, Ming-Ju
Optimitzed structures and relative stabilities of the isomers of (CO2)2n+1 (1Bodor, Nicholas, Huang, Ming-Ju
Predicting Partition Coefficents for Isomeric Diastereoisomers of Some Tripeptide Analogs
Journal of Computational Chemistry, Vol. 12, No. 10, 1182-1186, (1991).Bodor, Nicholas, Huang, Ming-Ju,
Intermolecular Interactions of Methyl Acetate, Beta-Propiolactone, Ethyl Acetate, and gamma-butyrolactone: an AM1 Semiempirical study.
International Journal of Quantum Chemistry, Vol. 44, 81-89 (1992).Bodor, Nicholas, Huang, Ming-Ju, Kaminski, J.J.
A theoretical study of prednisolone, 6(-fluoroprednisolone, 9(-fluoroprednisolone, 6(,9(-difluoroprednisolone and related compounds
Journal of Molecular Structure (Theochem), 279 (1993) 59-69.Bodor, Nicholas, Kumar, Gondi, Huang, Ming-Ju, Hammer, Richard
Soft Drugs. 17: Quantitative Structure-Activity Relationships of Soft Anticholinergics Based on Methatropine and Methscopolamine
Journal of Pharmaceutical Sciences, Vol. 83, No.1, January 1994.
Spectroscopic characterization and single molecule structures of N,N-bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium salts and their hydrates
Journal of Molecular Structure, Volume 879, Issues 1-3, 15 May 2008, Pages 7-13
Structure and electrochemical reactivity of 3-[tris(2-methoxyethoxy)silyl]-propanethiol adsorbed on silver surface
Thin Solid Films, Volume 515, Issue 1, 25 September 2006, Pages 152-157
The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and Li+ cations
Journal of Molecular Structure, Volume 741, Issues 1-3, 2 May 2005, Pages 11-17
The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and monovalent cations
Journal of Molecular Structure, Volume 733, Issues 1-3, 3 January 2005, Pages 231-237
Application of a new class B-podands in solid–liquid phase transfer catalysis
Journal of Molecular Catalysis A: Chemical, Volume 269, Issues 1-2, 18 May 2007, Pages 141-148
New type of repeated Si–C-podand catalysts for solid–liquid phase transfer reactions
Catalysis Communications, Volume 9, Issue 5, 20 March 2008, Pages 821-825
B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation
Journal of Molecular Structure, Volume 840, Issues 1-3, 17 September 2007, Pages 1-5Boguslawa ska, Iwona Kauna, Baej Gierczyk, Grzegorz Schroeder, Piotr Przybylski, Bogumil Brzezinski
Kinetic studies of complexation reaction of polyoxaalkyl phosphates with Fe(III) in ethanol
Journal of Molecular Structure, Volume 643, Issues 1-3, 19 December 2002, Pages 9-19Bottomley, Frank et al.
Organometallic Oxides: Preparation and Properties of the Clusters (n-C5Me5)4Mo5O11 and {[(n-C5Me5)Mo]3(n-OH)n(n-O)6-n}C12.
J. Am. Chem. Soc., 116, 1994, pp. 7989-7995.Brewster, Marcus E., et al.
Application of Semiempirical Molecular Orbital Techniques to the Study of Peroxidase-Mediated Oxidation of Phenols, Anilines, Sulfides and Thiobenzamides.
Tetrahedron, Vol. 47, No. 36, 1991, pp. 7525-7536.Brewster, Marcus E., et al.
Reactivity of Biologically Important Reduced Pyridines. VIII. A Semiempirical (AM1) Study of the Oxidation of 3-Substituted-1-Methyl-1,4-Dihydropyridines.
Journal of Computational Chemistry, Vol. 12, No. 10, 1991, pp. 1278-1282.Brewster, Marcus E., Huang, Ming-Ju, Bodor, Nicholas
Reactivity of biologically important reduced pyridines. Part 9. Effect of substitution on rotational energetics in 1-phenyl-1,4-dihydropyridine, the 1-phenylpyridinium cation and related systems
Journal of Molecular Structure (Theochem), 257 (1992) 49-56.Brewster, Marcus E., Huang, Ming-Ju, Pop, Emil, Bodor, Nicholas
Hydroxyl Stretching in Substituted Phenols: an AM1 Study
International Journal of Quantum Chemistry, Quantum Biology Symposium 20, 7-15 (1993).Brewster, Marcus E., Pop, Emil, Huang, Ming-Ju, Bodor, Nicholas
Rotational barriers in phenol and sterically congested phenol derivatives, an AM1 study.
Journal of Molecular Structure (Theochem), 303 (1994) 25-38.C. Luo, D. M. Guldi, H. Imahori, K. Tamaki, and Y. Sakata,
Sequential Energy and Electron Transfer in an Artificial Reaction Center: Formation of a Long-Lived Charge-Separated State
Journal of the American Chemical Society; 2000,122, 6535-6551.
Tautomeric, spectroscopic, DFT calculations and X-ray studies on O2N-4-C6H4–NHN=C(COCH3)2
Dyes and Pigments, Volume 74, Issue 3, 2007, Pages 615-621Carlota Conesa and Henry S. Rzepa
PM3 and ab initio studies of the C8 H8 potential energy surface. Thermal isomerism of syn- and anti-tricyclo[4.2.0.0]octa-3,7-dienes
J. Chem. Soc., Perkin Trans. 2, 1998, 857.Carlota Conesa and Henry S. Rzepa, Department of Chemistry,
Re-engineering potential energy surfaces: trapezoidally distorted pi2s + thermal cycloaddition/elimination reactions
J. Chem. Soc., Perkin Trans. 2, 1998, 269-2698.Catalina E. Laplaza, Marc J. A. Johnson, Jonas C. Peters, Aaron L. Odom, Esther Kim, Christopher C. Cummins, Graham N. George, and Ingrid J. Pickering
Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes: Mechanistic and Structural Data 1
J. Am. Chem. Soc. 1996, 118(36), 8623-8638.Chamot, Ernest, et al.
Modeling Acid Sites in MFI Zeolites with Realistic Geometric Constraints.
Symposium on Molecular Modeling of Petroleum Processes and Catalysis, April 5-10, 1992.Chamot, Ernest, et al.,
Probing Polyolefin Stabilities by Semiempirical Methods.
Symposium on Industrial Applications of Quantum Chemistry, May 31-June 2, 1995.Chien-Tien Chen and Y-Chen Chou,
C2-Symmetric Dibenzosuberane-Based Helicenes as Potential Chirochromic Optical Switches
Journal of the American Chemical Society; 2000,122, 7662-7672.Chisako Yamagami, Miki Akamatsu, Noriko Motohashi, Shogo Hamada, Takao Tanahashi
Quantitative structure–activity relationship studies for antioxidant hydroxybenzalacetones by quantum chemical- and 3-D-QSAR(CoMFA) analyses
Bioorganic & Medicinal Chemistry Letters, Volume 15, Issue 11, 2 June 2005, Pages 2845-2850
Preparation of [meso-tetraphenylchlorophinato]nickel(II) by stepwise deformylation of [meso-tetraphenyl-2,3-diformyl-secochlorinato]nickel(II): conformational consequences of breaking the structural integrity of nickel porphyrins
Inorganica Chimica Acta, Volume 358, Issue 10, 15 June 2005, Pages 2943-2953Christodoulos Makedonas, Christiana A. Mitsopoulou
A vibrational and DFT study of M(diimine)(dithiolate) complexes and their complexation route
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 64, Issue 4, July 2006, Pages 918-930Cikui Liang, David Gallagher
Prediction of Physical and Chemical Properties by QSPR
American Laboratory, March 1997.
Nickel(II) meso-Tetraphenyl-Homoporphyrins, -secochlorins, and -chlorophin: Control of Redox Chemistry by Macrocycle Rigidity
Journal of the American Chemical Society; 2000,122, 6679-6685.Colin, Thomas, Gerad Bernardinelli, Charles W. Jefford, Djordje Maric and Jacques Weber
Computational Studies of the Structures and Properties of Antimalarial Compounds Based on the 1,2,4-Trioxane Ring Structure. In Artemisinin-like Molecules.
International Journal of Quantum Chemistry, Vol. 21, 1991, pp. 117-131.Colin, Thomas, Marshall Cory and Michael Zerner
Theoretical Studies of Some New Anti-Malarial Drugs.
International Journal of Quantum Chemistry, 18, 1991, pp. 231-245.Dana L. Caulder, Christian Bruckner, Ryan E. Powers, Stefan Konig, Tatjana N. Parac, Julie A. Leary, and Kenneth N. Raymond
Design, Formation and Properties of Tetrahedral M4L4 and M4L6 Supramolecular Clusters
Journal of the American Chemical Society; 2001,123, 8923-8938.Dani Youssef, Christie E. Nichols, T. Stanley Cameron, Jan Balzarini, Erik De Clercq, Amitabh Jha
Design, synthesis, and cytostatic activity of novel cyclic curcumin analogues
Bioorganic & Medicinal Chemistry Letters, Volume 17, Issue 20, 15 October 2007, Pages 5624-5629Davey, Simon N., Leigh, David A., Moody, Andrew E., Tetler, Lee W., Wade, Frances A.,
C60-Azacrown Ethers: the First Monoaminated Fullerene Derivatives
J. Chem. Soc. Chem. Commun., 1994.David J. Edwards, Robin G. Pritchard, Timothy W. Wallace
Complementary kinetic and thermodynamic resolution of a chiral biaryl axis
Tetrahedron Letters, Volume 44, Issue 25, 16 June 2003, Pages 4665-4668De Paula, Julio C., Walters, Valerie A., et al.,
Electronic Structure of Triplet States of Zinc(II) Tetraphenylporphyns.
The Journal of Physical Chemistry, Vol. 99, No. 4, 1995 , pp. 1166-1171.DeShong, P. et al.
A Novel Method for the Synthesis of Spiroketal Systems. Synthesis of the Pheromones of the Common Wasp and the Olive Fruit Fly.
J. Org. Chem., Vol. 56, 1991, 3207.DeShong, P. et al.
Improved Protocols for the Selective Deprotection of Trialkylsilyl Ethers Using Fluorosilicic Acid.
J. Org. Chem., 58, 1993, 5130.DeShong, P. et al.
Probing the Chemistry of Organomanganese Complexes. A Kinetic Study of the Demetalation of Manganacycles and Correlations of the Kinetic Parameters with Manganese-55 Chemical Shifts.
J. Org. Chem., Vol. 54, 1989, 5432.DeShong, P. et al.
Probing the Chemistry of Organomanganese Complexes. A Kinetic Study of the Role Coordinate Bonds in a Demetalation Reaction.
Tetrahedron, 1993, 5673.DeShong, P. et al.
Selective Deprotection of Trialkylsilyl Esthers Using Fluorosilicic Acid.
J. Org. Chem., 56, 1991, 2492.DeShong, P. et al.
Synthesis of Tetramic Acid Antibiotics.
Studies in Natural Product Chemistry, Atta-Ur-Amman, Ed., Vol. 14, Elsevier: Amsterdam, 1993, pp. 97-142.DeShong, P. et al.
Total Synthesis of (+/-)-Tirandamycin B.
J. Am. Chem. Soc., 113, 1991,8791.DeShong, P. et al.
Utilization of Tetrabutylammonium Triphenylsilyldifluoride (TBAT) as a Fluoride Source for Nucleophilic Fluorination.
J. Am. Chem. Soc., 117, 1995, 5166.
Glycosylmanganese Complexes and Anomeric Anomalies. The Next Generation?
American Chemical Society: Washington D.C., ACS Series 539, 1993, pp. 227-238.Douglass F. Taber, Kamfia K. You, and Arnold L. Rheingold
Predicting the Diastereoselectivity of Rh-Mediated Intramolecular C-H Insertion
J. Am. Chem. Soc. 1996, 118(3), 547-556.Douglass F. Taber, Wei Zhang, Carlton L. Campbell, Arnold L. Rheingold, and Christopher D. Incarvit
Cyclozirconation of a Computationally-Designed Diene: Synthesis of (-)-Androst-4-ene-3,16-dione
Journal of the American Chemical Society; 2000,122, 4813-4814.Doyle, Michael P., Westrum, Larry J., Wolthuis, Wendelmoed N.E., See, Marjorie M., Boone, William P., Bagheri, Vahid, Pearson, Matthew M.
Electronic and Steric control in Carbon-Hydrogen Insertion Reactions of Diazoacetoacetates Catalyzed by Dirhodium(II) Carboxylates and Carboxamides
J. Am. Chem. Soc., 115, 1993, pp. 958-964.Doyle, Michael P., Westrum, Larry J., Wolthuis, Wendelmoed N.E., See, Marjorie M., Boone, William P., Bagheri, Vahid, Pearson, Matthew M.,
Dirhodium (II) Tetrakis (carboxamidates) with Chiral Ligands. Structure and Selectivity in Catallytic Metal-Carbene Transformations.
Journal of the American Chemical Society, Vol. 115, No. 22, 1993, pp. 9968-9978.F. Meinardi, M. Cerminara, S. Blumstengel, A. Sassella, A. Borghesi, and R. Tubino
Broad and narrow bands in the photoluminescence spectrum of solid-state oligothiophenes: Two marks of an intrinsic emission
Phys. Rev. B 67, 184205 (2003)F. Meinardi, S. Blumstengel, M. Cerminara, G. Macchi, and R. Tubino
Intrinsic excitonic luminescence in crystalline terthiophene
Phys. Rev. B 72, 035207 (2005)Frank Neese, Jeffrey M. Zaleski, Kelly Loeb Zaleski, and Edward I. Solomon
Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron
Journal of the American Chemical Society; 2000,122(47), 11703-11724.Frederick D. Lewis, Rajdeep S. Kalgutkar, and Jye-Shane Yang
Highly Regioselective Anaerobic Photocyclization of 3-Styrylpyridines
Journal of the American Chemical Society; 2001,123, 3878-3884.Fryzuk, Michael D., Haddad, T.S., Mylvaganam, Murugesapillai, McConville, David H., Rettig, Steven J.
End-on Versus Side-On Bonding of Dinitrogen to Dinuclear Early Transition-Metal Complexes
J. Am. Chem. Soc., 115, 1993, pp. 2782-2792.Fryzuk, Michael D., Xiaoliang Gao, and Steven J. Rettig,
Reaction of the Coordinatively Unsaturated Methylene Complex Ir=CH2[N(SiMe2CH2PPh2 )2] with Olefins: Stereoselective Formation of Allyl Hydride Derivatives
J. Am. Chem. Soc. 1995, 117, 3106-3117.Fujita, Makoto, Satoshi Nagao, Katsuyuki Ogura,
Guest-Induced Organization of a Three- Dimensional Palladium(II) Cagelike Complex. A Prototype for Induced-Fit Molecular Recognition
J. Am. Chem. Soc. 1995, 117, 1649-1650.Gabrielov, A.G., K.J. Balkus, Jr., S.L. Bell, F. Bedioui, J. Devynck
Faujasite zeolites modified with iron perfluorophthalocyanines: synthesis and characterization.
Microporous Materials, No. 2, 1994, pp.119-226.Gallagher DA.
Thermal Degradation of Nylon
Sci. Comp. Auto. Jun 1996.George Domazetis, Monthida Raoarun, Bruce D. James, John Liesegang
Molecular modelling and experimental studies on steam gasification of low-rank coals catalysed by iron species
Applied Catalysis A: General, Volume 340, Issue 1, 15 May 2008, Pages 105-118Gheorghe Surpateanu, Paul Ionut Dron, David Landy, Sophie Fourmentin, Marc Bria
Synthesis, inclusion capabilities, and electrical properties of some asymmetrical cyclophanes
Tetrahedron, Volume 64, Issue 4, 21 January 2008, Pages 721-732Gina M. Stewart and Marye Anne Fox
Chromophore-Labeled Dendrons as Light Harvesting Antennae
J. Am. Chem. Soc. 1996, 118(18), 4354-4360.Grzegorz Bejcar, Piotr Przybylski, Bogumil Brzezinski
NMR, FT-IR as well as PM5 semiempirical studies of new hydrazone of gossypol with 3-oxa-n-butylhydrazine
Journal of Molecular Structure, Volume 734, Issues 1-3, 31 January 2005, Pages 45-49Grzegorz Bejcar, Piotr Przybylski, Joanna Fusiara, Bogumil Brzezinski, Franz Bartl
1H, 13C NMR, FT-IR as well as PM5 semiempirical studies of new hydrazone of gossypol with 2,2?-diethoxyethyl hydrazine
Journal of Molecular Structure, Volume 743, Issues 1-3, 31 May 2005, Pages 145-149Grzegorz Bejcar, Piotr Przybylski, Joanna Fusiara, Bogumil Brzezinski, Franz Bartl
Spectroscopic and PM5 semiempirical studies of new hydrazone of gossypol with 3,6-dioxaheptylhydrazine
Journal of Molecular Structure, Volume 754, Issues 1-3, 8 November 2005, Pages 31-36Grzegorz Bejcar, Piotr Przybylski, Monika Walkowiak, Bogumil Brzezinski
Spectroscopic studies and PM5 semiempirical calculations of new hydrazone of gossypol with 3,6,9-trioxadecylhydrazine
Journal of Molecular Structure, Volume 830, Issues 1-3, 30 March 2007, Pages 72-77
Potentiometric and AM1d studies of silicon and boron podands—silver (I) complexes
Journal of Molecular Structure, Volume 788, Issues 1-3, 8 May 2006, Pages 184-189Haggard L
Selecting desktop molecular modeling software.
Sci Comp & Auto, July 1994.Haiping, Yu, E. Joslin, S.M. Zain, H. Rzepa and D. Phillips
Normal Modes of 4-aminobenzonitrile (4-ABN). A comparison of PM3 calculations with experimental jet-cooled spectroscopy.
Chemical Physics, Vol. 178, 1993, pp. 483-491.Halton, Brian and Roland Boese and Henry S. Rzepa
A Molecular Orbital and Crystallographic Study of the Structure and pi-Facial Regioselectivity of 9-Chloro-1,4,5,8-tetrahydro-4a,8a-Methanonaphthalene,
J. Chem. Soc. Perkin Trans. 2, 1992, pp. 447-448.Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia
Analysis of Chemically Bonded Silica Gel by Computational Chemistry
Journal of Liquid Chromatography, Vol. 16, No. 1., 1993, pp. 109-114Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia
Chiral Recognition by Chromatography and Computational Chemistry
Journal of Liquid Chromatography, Vol. 16, No. 4, 1993, pp. 801-808.Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia
Computational Chemical Analysis of the Retention of Saccharides on Amino Phase (Scientific Paper, 1994)
Journal of Liquid Chromatography, Vol. 17, No. 1, 1994, pp. 241-248.Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia
Enthalpy and Boiling Points in Capillary Column Gas Chromatography
Analytical Sciences, February 1993, Vol. 9, pp. 43-46.Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia,
QSRR in Liquid Chromatography Aided by Computational Chemistry
Journal of Liquid Chromatography, Vol. 16, No. 7, 1993, pp. 1453-1462.Hanks, T. W., Hallford, R., Wright, G.,
Examining Host-Guest Interactions with an Integrated Spreadsheet/Molecular-Modeling Program
Journal of Chemical Education, April 1995, Vol. 72, No. 4, pp. 329-332.Hemant Kumar Jain, V.K. Mourya, R.K. Agrawal
Inhibitory mode of 2-acetoxyphenyl alkyl sulfides against COX-1 and COX-2: QSAR analyses
Bioorganic & Medicinal Chemistry Letters, Volume 16, Issue 20, 15 October 2006, Pages 5280-5284Henderson, Craig C., Cahill, Paul A.
C60H2:Synthesis fo the Simplest C60 Hydrocarbon Derivative
Science, 26 March 1993, Vol. 259, pp.1885-1887.Henderson, Craig C., Rohlfing, Celeste McMichael, Gillen, Kenneth T., and Cahill, Paul A.
C60H4: Kinetics and Thermodynamics of Multiple Addition to C60
Angewandte Chemie Int. Ed. Engl., Vol. 33, No. 7, 1994, pp. 786-788.Henderson, Craig C., Rohlfing, Celeste McMichael, Gillen, Kenneth T., and Cahill, Paul A.,
Synthesis, Isolation and Equilibration of 1,9- and 7,8-C70H2
Science, 15 April 1994, Vol. 264, pp. 397-399.Hickey, Eugene R., Leo A. Paquette
Experimental and Theoretical Analysis of the Effects of Strain Diminution on the Stereoselectivity of Dienophilic Capture by p-Facially Nonequivalent Homologues of Isodicyclopentadiene
J. Am. Chem. Soc. 1995, 117, 163-176.Hideki Abe, Sakae Aoyagi, and Chihiro Kibayashi,
First Total Synthesis of the Marine Alkaloids (?)-Fasicularin and (?)-Lepadiformine Based on Stereocontrolled Intramolecular Acylnitroso-Diels-Alder Reaction
Journal of the American Chemical Society; 2000,122, 4583-4592.Hideyuki Tukada, Katsura Mochizuki
Crystal structure of 1,3-diphenyladamantane and trans-1,4-diphenylcyclohexane: torsion angles about C–Ph bonds in ?,?-diphenyl(alicyclic hydrocarbon)
Journal of Molecular Structure, Volume 655, Issue 3, 13 August 2003, Pages 473-478Hill, Jameica B., et al.
Reaction of Me3Ga and Me3Al with the Tertiary-Tetraaza Analog of Adamantane, Hexamethylenetetramine (N4-Ada). Syntheses and Molecular Structures of [(Me3M)n N4-Ada] (n=1-4, M=Ga or Al).
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Charge Separation in a Novel Artificial Photosynthetic Reaction Center Lives 380 ms
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The Preparation, X-Ray Crystal Structure and Theoretical Study of [CoCp2][S3N3], (Cp=Cyclopentadienyl), a Novel Stacking Compound Incorporating Multiple C-H…N(ppi) Interactions.
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Synthesis and Characterization of Regiorandom and Regioregular Poly(3-octylfuran)
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Synthesis of the South Hexacyclic Steroid Unit of Cephalostatin 7.
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Strikingly different electronic spectra of structurally similar perylene imide compounds
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ESI MS, spectroscopic and PM5 semiempirical studies of Colchicine complexes with lithium, sodium and potassium salts
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Functionalised 2,3-dimethyl-3-aminotetrahydrofuran-4-one and N-(3-oxo-hexahydrocyclopenta[b]furan-3a-yl)acylamide based scaffolds: synthesis and cysteinyl proteinase inhibition
Bioorganic & Medicinal Chemistry, Volume 12, Issue 11, 1 June 2004, Pages 2903-2925Johnston, Andrew G., David A. Leigh, Robin J. Pritchard and Michael D.Deegan,
Facile Synthesis and Solid-State Structure of a Benzylic Amide [2]Catanane.
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An investigation of the ionic and solvation patterns of dsDNG versus dsDNA by use of molecular dynamics simulations
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Oxazoline as a useful tool in organic synthesis: preparation of 4-aryl-1,2,3,4-tetrahydroisoquinoline alkaloid skeleton
Tetrahedron Letters, Volume 46, Issue 35, 29 August 2005, Pages 5827-5830Katja Miettinen, Elina Vuorimaa, Stefano Cattaneo, Alexandre Efimov, Helge Lemmetyinen, Martti Kauranen
Effect of the deposition type on the structure of terthiophene-vinylbenzoate Langmuir–Blodgett films
Thin Solid Films, In Press, Corrected Proof, Available online 4 April 2008Kazunori Tsubaki, Dinh T.T. Hai, Valluru K. Reddy, Hiroshi Ohnishi, Kaoru Fuji, Takeo Kawabata
Synthesis of chiral 2,2?-dimethyl-1,1?-binaphthyl-8,8?-diamine and barriers of atropisomerization of the related binaphthyls
Tetrahedron: Asymmetry, Volume 18, Issue 8, 16 May 2007, Pages 1017-1021Kei Maekawa, Norikazu Hishikawa, Kanji Kubo, Tetsutaro Igarashi, Tadamitsu Sakurai
Preferential formation of cis-4,5-dihydrooxazole derivatives via photoinduced electron transfer-initiated cyclization of N-acyl-?-dehydroarylalanine alkyl esters
Tetrahedron, Volume 63, Issue 46, 12 November 2007, Pages 11267-11281Keiichi Kimura, Ryoko Mizutani, Masaaki Yokoyama, Ryuichi Arakawa, and Yoshiaki Sakurai,
Metal-Ion Complexation and Photochromism of Triphenylmethane Dye Derivatives Incorporating Monoaza-15-crown-5 Moieties
Journal of the American Chemical Society; 2000; 122, 5448-5454.Kentaro Miyoshi, Kazuya Uezu, Kazuo Sakurai, Seiji Shinkai
Inter-chain and arrayed hydrogen bonds in ?-1,3-d-xylan triple helix predicted by quantum mechanics calculation
Carbohydrate Polymers, Volume 66, Issue 3, 2 November 2006, Pages 352-356Kenzi Hori, Kazuaki Yoshimura, Hidetoshi Ohno, Kenjiro Onimura, Tsutomu Oishi
Theoretical study on the polymerization mechanism of substituted maleimides by using a chiral catalyst with Zn2+
Tetrahedron, Volume 59, Issue 33, 11 August 2003, Pages 6301-6309Kinoshita, Toshia, Miyayama, Miyoko, Kyodo, Yukiko, Kamitani, Yochie, Miyamasu, Misato, Nimura, Noriyuki, Hanai, Toshihiko
Study of Chemobiolobical Reactions. 1. Selectivity of Aromatic Amino Compounds and Saccharids in Glycosylation Reactions
Biomedical Chromatography, Vol. 7, 1993, 64-67.Kogan, Timothy P., B. Mitch Revelle, S. Tapp, D. Scott, P.J. Beck,
A Single Amino Acid Residue Can Determine the Ligand Specificity of E-selectin.
The Journal of Biological Chemistry, Vol. 270, No. 23, 1995, pp. 14047-14055.Krishna Kumar, Zhe Lin, David H. Waldeck, and Matthew B. Zimmt
Electronic Coupling in C-Clamp-Shaped Molecules: Solvent-Mediated Superexchange Pathways
J. Am. Chem. Soc. 1996, 118(1), 243-244.Kurosawa, Shigeru, Sekiya, Akira, Shibakami, Motonari, Tamura, Masanori, Arimura, Takashi
Semi-empirical Molecular Orbital Studies of Monofluirination reactions: Reaction of Hydrofluorocarbons Over Cobalt Trifluoride
Journal of Fluorine Chemistry, 70, 1995, pp. 49-52.Laurent Djakovitch and Klaus Koehler
Heck Reaction Catalyzed by Pd-Modified Zeolites
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QSPR and GCA Models for Predicting the Normal Boiling Points of Fluorocarbons.
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Investigations of Gas-Phase Lithium-Peptide Adducts: Tandem Mass Spectrometry and Semiempirical Studies.
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An Undergraduate Organic Synthesis, Spectroscopy, and Molecular Modeling Project
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Synthetic Control of Solid/Solid Interfaces: Analysis of Three New Silicon/Silicon Oxide Interfaces by Soft X-Ray Photoemission.
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Use of Extended Hueckel Molecular Orbital Calculations in Determining the Position of Attack in Inner-Sphere Electron-Transfer Reactions: X-ray Crystal Structure of (1,3-Diphenylpropane-1,3-dionato)bis(ethylenediamine)cobalt(III)
Inorganic Chemistry, Vol. 27, 1988, 1662.Li, Wen, Carl C. Wamser
Synthesis and Characterization of Interfacially Polymerized Films of Tetraphenylporphyrin Derivatives.
Published by Department of Chemistry, Portland State University.Li-Rung Chen, Yu-Chin Wang, Yi Wen Lin, Shan-Yen Chou, Shyh-Fong Chen, Lee Tai Liu, Ying-Ta Wu, Chih-Jung Kuo, Tom Shieh-Shung Chen, Shin-Hun Juang
Synthesis and evaluation of isatin derivatives as effective SARS coronavirus 3CL protease inhibitors
Bioorganic & Medicinal Chemistry Letters, Volume 15, Issue 12, 15 June 2005, Pages 3058-3062Li-Xian Sun, Naoki Matsuda, Akiko Takatsu, Kenji Kato, Tatsuhiro Okada
Study of adsorption of methylene blue and new methylene blue in liquid–solid interface by slab optical waveguide spectroscopy
Talanta, Volume 65, Issue 5, 15 March 2005, Pages 1143-1148Li-Xian Sun, Tatsuhiro Okada
Studies on interactions between Nafion and organic vapours by quartz crystal microbalance
Journal of Membrane Science, Volume 183, Issue 2, 1 March 2001, Pages 213-221Louraine C. de Melo, Scheila F. Braga, P.M.V.B. Barone
Pattern recognition methods investigation of ellipticines structure–activity relationships
Journal of Molecular Graphics and Modelling, Volume 25, Issue 6, March 2007, Pages 912-920M. Kwit, J. Gawronski
Chiral calixsalen-type macrocycles from trans-1,2-diaminocyclohexane
Tetrahedron: Asymmetry, Volume 14, Issue 10, 16 May 2003, Pages 1303-1308M. Kwit, J. Gawronski
Helicity of N,N?-diaryl-trans-1,2-diaminocyclohexane derivatives. Implications for molecular helicity manipulations
Tetrahedron, Volume 59, Issue 47, 17 November 2003, Pages 9323-9331M. Walkowiak, G. Schroeder, B. Gierczyk, D. Waszak, M. Osinska
New lithium ion conducting polymer electrolytes based on polysiloxane grafted with Si-tripodand centers
Electrochemistry Communications, Volume 9, Issue 7, July 2007, Pages 1558-1562
31P NMR spectroscopy and discrete metallocycles from non-rigid ligands
Polyhedron, Volume 27, Issue 5, 7 April 2008, Pages 1329-1332Magdalena Miernicka, Agata Szulawska, Malgorzata Czyz, Ingo-Peter Lorenz, Peter Mayer, Boleslaw Karwowski, Elzbieta Budzisz
Cytotoxic effect, differentiation, inhibition of growth and theoretical calculations of an N,N-donor ligands and its platinum(II), palladium(II) and copper(II) complexes
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Catenane Formation from Two Molecular Rings through Very Rapid Slippage. A Mobius Strip Mechanism.
J. Am. Chem. Soc. 1996, 118(4), 899-900.Malwitz, Nelson
Polyurethane Reactions According to Computational Chemistry
Cellular Polymers III, 1995.Malwitz, Nelson
Reaction Kinetic Modeling from PM3 Transition State Calculations
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Polyurethane Formulation by Computational Chemistry.
Published by Rappa Technology Ltd., Book of Papers from a two-day conference, 27-28 April, 1995.Malwitz, Nelson, Frisch, K.C., Eldred, E.W.,
Polyurethane Formulation by Computational Chemistry.
25th Anniversary Symposium of the Polymer Institute, September, 1994.Manabendra Ray, Adina P. Golombek, Michael P. Hendrich, Victor G. Young, Jr., and A. S. Borovik
Synthesis and Structure of a Trigonal Monopyramidal Fe(II) Complex and Its Paramagnetic Carbon Monoxide Derivative
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Notable Sulfur Atom Effects on the Regio- and Stereoselective Formation of Oxetanes in Patern?-Bßchi Photocycloaddition of Aromatic Aldehydes with Silyl O,S-Ketene Acetals
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Inclusion complexes of pyrimethamine in 2-hydroxypropyl-?-cyclodextrin: Characterization, phase solubility and molecular modelling
Bioorganic & Medicinal Chemistry, Volume 15, Issue 17, 1 September 2007, Pages 5752-5759
Sulfadiazine/hydroxypropyl-?-cyclodextrin host–guest system: Characterization, phase-solubility and molecular modeling
Bioorganic & Medicinal Chemistry, Volume 16, Issue 10, 15 May 2008, Pages 5788-5794Marcin Kwit, Jacek Gawronski
A circular dichroism detection of stereostructural change due to amine protonation
Tetrahedron Letters, Volume 44, Issue 45, 3 November 2003, Pages 8311-8314Marko Strukelj, Rebecca H. Jordan, and Ananth Dodabalapur
Organic Multilayer White Light Emitting Diodes
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Calculation of the Electron Affinities of the Chromophores Involved in Photosynthesis
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Bicyclic peptidomimetic tetrahydrofuro[3,2-b]pyrrol-3-one and hexahydrofuro[3,2-b]pyridine-3-one based scaffolds: synthesis and cysteinyl proteinase inhibition
Bioorganic & Medicinal Chemistry, Volume 12, Issue 21, 1 November 2004, Pages 5689-5710Maruoka, Keiji, Susumu Saito and Hisashi Yamamoto,
Molecular Design of a Chiral Lewis Acid for the Asymmetric Claisen Rearrangement
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Synthesis, structures, and conformational analysis of dibenzodioxadisilocins
Inorganic Chemistry Communications, Volume 3, Issue 2, 1 February 2000, Pages 59-61Mateo Alajarin, Carlota Conesa and Henry S. Rzepa,
Ab initio SCF-MO study of the Staudinger phosphorylation reaction between a phosphane and an azide to form a phosphazene
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Stucture, Reactivity, and an EHMO Analysis of a Metal-Stabilized Dicarbenium Ion, [Cp2Mo2(CO)4(CH2CCCH2)](BF4)2.
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Molecular Modelings and Molecular Cross-Sectional Areas: A Comparison with Molecules Adsorbed on Solid Surfaces.
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Unexpected reactivity of annulated 3H-benzothiazol-2-ylideneamines as an acyl transfer catalyst
Tetrahedron Letters, Volume 47, Issue 26, 26 June 2006, Pages 4347-4350Melina Monasterios, Marilu Escorche, Milagros Avenda?o
Conformational analysis, electronic properties and molecular electrostatic potential of nitrofurans derivatives with antibacterial activity
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Relation between molecular electrostatic potential, several electronic properties and antibacterial activity of some synthetic furane derivatives
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Tripodal amine catechol ligands: A fascinating class of chelators for aluminium(III)
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N -Pyrrolyl Phosphines: An Unexploited Class of Phosphine Ligands with Exceptional p-Acceptor Character
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Induced Internal Electron Transfer Chemistry in Rhenium Sulfide Systems.
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Stereoselective construction of 3a-methylhydrindanes starting from 2,7-enynol derivatives based on Ti(II)-mediated cyclization and Ru-catalyzed ring-closing metathesis
Tetrahedron Letters, Volume 47, Issue 29, 17 July 2006, Pages 5181-5185
Mass spectrometric and PM5 study of some piperidine-N-methyldiphosphonic acids and their complexes with alkali cations
Journal of Molecular Structure, Volume 782, Issues 2-3, 23 January 2006, Pages 183-190Nikolay Gerasimchuk, Leon Goeden, Paul Durham, Charles Barnes, John F. Cannon, Svitlana Silchenko, Ismael Hidalgo
Synthesis and characterization of disubstituted arylcyanoximes and their several metal complexes
Inorganica Chimica Acta, Volume 361, Issue 7, 20 May 2008, Pages 1983-2001Novick, S.G., Godfrey, J.C., Godfrey, N.J., Wilder, H.R.
How Does Zinc Modify the Common Cold?
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The Nature of Intramolecular Hydrogen-Bonded and Non-Hydrogen-Bonded Conformations of Simple Di- and Triamides.
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Stereoselective LSD-like Activity in d-Lysergic Acid Amides of (R)- and (S)-2-Aminobutane.
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Molecular-Structures of Zinc-Complexes with Bisbenzimidazole Ligands in Crystals and the Kinetics of Ligand-Exchange Reactions in Their Solutions
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Total Synthesis of Grahamimycin A1.
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Ligand Effects on Dirhodium(II) Carbene Reactivities. Highly Effective Switching between Competitive Carbenoid Transformations.
Journal of the American Chemical Society, Vol. 115. Mp; 19. 1993, pp. 8669-8680.Peter Leeming, Colin A. Ray, Stephen J. Simpson, Timothy W. Wallace, Richard A. Ward
Stereoselective routes to substituted ?-amino carbonyl compounds via heterodiene [4?+2?] cycloadditions of auxiliary-based C2 symmetric ketene acetals
Tetrahedron, Volume 59, Issue 3, 13 January 2003, Pages 341-352Pevear, Karen A., Mark M. Banaszak Holl, Gene B. Carpenter, Anne L. Rieger, Phillip H. Rieger, Dwight A. Sweigart
Ligand Substitution at 19-Electron Centers and the Idenyl Effect in Organometallic Radicals. Electrocatalytic CO substitution in (Cyclopentadienyl)Fe(CO)3+ and (Indenyl)Fe(CO)3+
Organometallics, Vol. 14, 1995, pp. 512-523.Piotr Przybylski, Adam Huczynski, Bogumil Brzezinski
The structures of monensin A derivatives and its complexes with some monovalent cations studied by the AM1d, PM3 as well as PM5 semiempirical methods
Journal of Molecular Structure, Volume 826, Issues 2-3, 29 January 2007, Pages 156-164
Spectroscopic, semiempirical and X-ray structural study of the 2:1 complex of a cyclic diamide of o-phthalic acid with water molecule
Journal of Molecular Structure, Volume 840, Issues 1-3, 17 September 2007, Pages 22-28
ESI MS, spectroscopic and semiempirical characterization of a macrobicyclic complex with Er (III) cation
Journal of Molecular Structure, Volume 878, Issues 1-3, 30 April 2008, Pages 95-103Piotr Przybylski, Bogumil Brzezinski, Franz Bartl
Oligomycin A complex structures with some divalent metal cations studied by ESI MS and PM5 semiempirical methods
Journal of Molecular Structure, Volume 830, Issues 1-3, 30 March 2007, Pages 58-71
Spectroscopic and PM5 studies of a new Schiff base of Gossypol with 4?-aminobenzo-15-crown-5 in solution
Journal of Molecular Structure, Volume 794, Issues 1-3, 7 August 2006, Pages 237-243Piotr Przybylski, Grzegorz Bejcar, Wojciech Schilf, Bogumil Brzezinski
Structural and semiempirical investigation of hydrazone of gossypol and its protonated species
Journal of Molecular Structure, Volume 878, Issues 1-3, 30 April 2008, Pages 71-77Piotr Przybylski, Grzegorz Schroeder, Bogumil Brzezinski
The Schiff base of gossypol with 2-(aminomethyl)-18-crown-6 complexes and H+, Li+, Na+, K+, Rb+, Cs+ cations studied by ESI MS, 1H NMR, FT-IR and PM5 semiempirical methods
Journal of Molecular Structure, Volume 699, Issues 1-3, 2 August 2004, Pages 65-77
Structure of a new Schiff base of gossypol with 1-(3-aminopropyl)-2-pyrrolidinone studied by the X-ray, FT-IR, NMR, ESI-MS and PM5 methods
Journal of Molecular Structure, In Press, Corrected Proof, Available online 29 February 2008Piotr Przybylski, Magdalena Wodarz, Bogumil Brzezinski, Franz Bartl
Spectroscopic studies and PM5 semiempirical calculations of tautomeric forms of gossypol schiff base with (R)-tetrahydrofurfurylamine
Journal of Molecular Structure, Volume 691, Issues 1-3, 29 March 2004, Pages 227-234Piotr Przybylski, Magdalena Wodarz, Grzegorz Schroeder, Radosaw Pankiewicz, Bogumil Brzezinski, Franz Bartl
ESI MS and PM5 semiempirical studies of gossypol schiff base with (R)-tetrahydrofurfurylamine complexes and monovalent cations
Journal of Molecular Structure, Volume 693, Issues 1-3, May 2004, Pages 95-102
Spectroscopic and semiempirical studies of new Schiff base of gossypol with allylamine in solution
Journal of Molecular Structure, Volume 750, Issues 1-3, 15 August 2005, Pages 152-157
1H, 13C and 15N NMR, FT-IR as well as PM5 studies of a new Schiff base of gossypol with 3,6-dioxadecylamine in solution
Journal of Molecular Structure, Volume 797, Issues 1-3, 18 September 2006, Pages 92-98
13C, 15N NMR and CP-MAS as well as FT-IR and PM5 studies of Schiff base of gossypol with l-phenylalanine methyl ester in solution and solid
Journal of Molecular Structure, Volume 734, Issues 1-3, 31 January 2005, Pages 123-128Piotr Przybylski, Wojciech Schilf, Bohdan Kamienski, Bogumil Brzezinski, Franz Bartl
13C, 15N CP-MAS, FT–IR and PM5 studies of some Schiff bases of gossypol in solid
Journal of Molecular Structure, Volume 748, Issues 1-3, 30 June 2005, Pages 111-117Pop, Emil, Brewster, Marcus, E., Dinculescu, Antoinie, Huang, Ming-Ju, Bodor, Nicholas
Isomerism of Cephalosporin esters; Theoretical and Practical Aspects
Heterocycles, Vol. 37, No. 1, 1994.Pop, Emil, Brewster, Marcus, E., Huang, Ming-Ju, Bodor, Nicholas
Dihydropyridine Isomerism in the Chemical Delivery System Series
CROATICA CHEMICA ACTA, CCACAA 66 (3-4) 531-537 (1993).Pop, Emil, Brewster, Marcus, E., Huang, Ming-Ju, Bodor, Nicholas
Dithionite reduction of pyridinium salts: an AM1 study
Journal of Molecular Structure (Theochem), 283 (1993) 27-32.Pop, Emil, et al.
A Theoretical Study of the Hydrolysis of Some Sterically Hindered Phenolic Esters.
International Journal of Quantum Chemistry: Quantum Biology Symposium 19, 1992, pp. 77-85.Pop, Emil, et al.
Electrophilic Substitution in the Benzofuran Series: A Theoretical (AM1) Study.
International Journal of Quantum Chemistry: Quantum Chemistry Symposium 25, 1991, pp. 325-333.Pop, Emil, Huang, Ming-Ju, Bodor, Nicholas, Bercovici, Sorin and Shatzmiller, Shimon
Ionic and radical intermediates of 3-substituted 5,6-dihydro-1,4,2-dioxazines: a theoretical (AM1) study.
Journal of Molecular Structure (Theochem), 235, (1991) 343-353.Purvis III, George D.
On the Use of Isovalued Surfaces to Determine Molecule Shape and Reaction Pathways.
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The Chemiscal Sample: A Fundamental Object for Molecular Modeling
Journal of Chemical Information and Computer Sciences, 1994, 34.R. Vendrame, V.R. Coluci, D.S. Galv?o
Comparative parametric method 5 (PM5) study of trans-stilbene
Journal of Molecular Structure: THEOCHEM, Volume 686, Issues 1-3, 25 October 2004, Pages 103-108Radosaw Pankiewicz, Aleksandra Pawowska, Grzegorz Schroeder, Piotr Przybylski, BogumiBrzezinski, Franz Bartl
Multinuclear NMR, FT-IR, ESI MS studies and PM5 semiempirical calculations of new ethylene glycol ester of lasalocid acid and their complexes with K+ cation
Journal of Molecular Structure, Volume 694, Issues 1-3, June 2004, Pages 55-61Radosaw Pankiewicz, Aleksandra Pawowska, Grzegorz Schroeder, Piotr Przybylski, BogumiBrzezinski, Franz Bartl
NMR, FT-IR, ESI MS studies and PM5 semiempirical calculations of lasalocid ethylene glycol ester complexes with Li+ and Na+ cations
Journal of Molecular Structure, Volume 694, Issues 1-3, June 2004, Pages 155-163
Biological activity and ESI MS study of oxaalkyl and hydroksyoxaalkyl lasalocid esters
Journal of Molecular Structure, Volume 783, Issues 1-3, 6 February 2006, Pages 136-144
Spectroscopic and PM5 semiempirical study of a new lasalocid ester with 2-allyloxyethanol and its complexes with monovalent cations
Journal of Molecular Structure, Volume 789, Issues 1-3, 22 May 2006, Pages 1-7
NMR, FT-IR, ESI MS and PM5 semiempirical study of new lasalocid 5-hydroxy-3-oxapentyl ester and its complexes with monovalent cations
Journal of Molecular Structure, Volume 733, Issues 1-3, 3 January 2005, Pages 155-165
Spectroscopic, spectrometric and PM5 semiempirical investigation of new lasalocid 8-hydroxy-3,6-dioxaoctyl ester and its complexes with monovalent cations
Journal of Molecular Structure, Volume 733, Issues 1-3, 3 January 2005, Pages 217-229Radoslaw Pankiewicz, Grzegorz Schroeder, Bogumil Brzezinski, Franz Bartl
Spectroscopic and PM5 semiempirical study of new lasalocid 5-hydroxypentyl ester and its complexes with monovalent cations
Journal of Molecular Structure, Volume 699, Issues 1-3, 2 August 2004, Pages 53-64
Potentiometric, ESI MS and AM1d studies of lasalocid esters–silver(I) complexes
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Synthesis and Diels–Alder reactions of 9-(4-benzyloxazolin-2-yl) anthracene
Tetrahedron, Volume 60, Issue 12, 15 March 2004, Pages 2765-2770Reilly, Sean D., Carl C. Wamser
Reactions of Methylene with Hexamethyl (Dewar benzene).
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Singlet and Triplet Excited States of Emissive, Conjugated Bis(porphyrin) Compounds Probed by Optical and EPR Spectroscopic Methods
Journal of the American Chemical Society; 2000,122, 7017-7033.Riyako Ikeda, Yuji Soneta, Kazuo Miyamura
First X-ray structure of a trans-IV of Ni complex of tetra-azamacrocycles with pendent groups, 1,8-bis(N,N-dimethylcarbamoylethyl)-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetra-decane
Inorganic Chemistry Communications, Volume 10, Issue 5, May 2007, Pages 590-592Ronald L. Musselman
Solid-state spectral perturbations in square-planar complexes
Inorganica Chimica Acta, Volume 361, Issue 4, 3 March 2008, Pages 820-830Rupinder K. Lota, Sachin Dhanani, Caroline P. Owen, Sabbir Ahmed
Synthesis, biochemical evaluation and rationalisation of the inhibitory activity of a series of 4-hydroxyphenyl ketones as potential inhibitors of 17?-hydroxysteroid dehydrogenase type 3 (17?-HSD3)
Bioorganic & Medicinal Chemistry Letters, Volume 16, Issue 17, 1 September 2006, Pages 4519-4522Ruth W. Kaplan, Andrew M. Napper, David H. Waldeck, and Matthew B. Zimmt
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Calculations of Henry’s Law Constants for Adsorption of Aromatic Hydrocarbons on a Graphitic Carbon Surface.
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Theoretical Calculations of Benzoquinone Redox Potentials using the COSMO Continuum Solvation Model.
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An AM1 and PM3 Molecular Orbital and Self-Consistent Reaction-Field Study of the Aqueous Solvation of Glycine, Alanine and Proline in their Neutral and Zwitterionic Forms.
J. Chem. Soc., Perkin Trans., Issue 2, 1991, pp. 531-537.Rzepa, Henry S. and William A. Wylie
Transition State Structure in Cycloaddition Reactions as a Function of Ring Size and Geometry.
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A Crystallographic, AM1 and PM3 SCF-MO Investigation of strong OH n-Alkene and Alkyne Hydrogen Bonding Interactions.
J. Chem. Soc., Perkin Transaction 2, 1994, pp. 703-707.Rzepa, Henry S. et al.
A Molecular Orbital and S-Crystallographic Study of the Structure and n-Facial Regioselectivity of 9-Chloro-1,4,5,8-tetrahydro-4a, 8a-methanonaphthalene.
J. Chem. Soc., Perkin Transaction 2, Issue 4, 1992, pp. 447-448.Rzepa, Henry S. et al.
An AM1 and PM3 Molecular Orbital Study of the Pericyclic Reactivity of Aryl Carbondiimides.
Tetrahedron, Vol. 48, 1992, No. 36, pp. 7425-7434.Rzepa, Henry S. et al.
An MCSF Study of the Effect of Substituents and Solvent on the [2+2]Cycloaddition of tert-Butycyanoketene to Phenylethene.
J. Chem. Soc., Perkin Transaction 2, 1993, pp. 1499-1502.Rzepa, Henry S. et al.
An Unusual Example of Stereoelectronic Control in the Ring Opening 3,3-Disubstituted 1,2-Dichlorocyclopropenes.
J. Chem. Soc., Chemical Communications, Issue 18, 1992, pp. 1323-1325.Rzepa, Henry S. et al.
Aryl Group n -Facial Electrostatic Asymmetry as a Contributing Factor to Chiral Resolution on beta-Cyclodextrin HPLC Phases.
J. Chem. Soc., Chemical Communications, Issue 16, 1992, pp. 1122-1124.Rzepa, Henry S. et al.
Crystallographic and PM3-COSMO SCF-MO Study of the Structure and Properties of Aryloxy- or Arylthio-thiazinones.
J. Chem. Soc., Perkin Transaction 2, 1994, pp. 185-188.Rzepa, Henry S. et al.
Electronic Effects in n -Facially Stereoselective Epoxidation of Phenyltrifluoromethylpropenol.
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Electrostatic vs. Orbital Control in n-Facial Diasteroselection: A PM3 SCF-MO Study of Electrophilic Reactivity in 7-Methylenenorbornanes.
Chem. Soc., Chemical Communications, Issue 14, 1992, pp. 998-1000.Rzepa, Henry S. et al.
n-Facial Hydrogen Bonding in the Chiral Resolving Agent (S)-2,2,2-Trifluoro-1-(9-anthryl)ethanol and its Racemic Modification.
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Origins of the Regioselectivity of Cyclopropylcarbonyl Ring Opening Reactions in Bicyclo [n.1.0] Systems.
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Selective n-Facial Binging of Metal Cations to Triindenotriphenylene as a Possible Catalytic Route to C60 Precursors: a MNDO, PM3 and ab initio SCF-MO Study.
J. Chem. Soc., Perkin Transaction 2, Issue 3, 1994, pp.Rzepa, Henry S. et al.
Stereoelectronic Influence of Fluorine in Enzyme Resolutions of alpha-Fluoroesters.
J. Chem. Soc., Perkin Transaction 2, Issue 1, 1994, pp. 3-4.Rzepa, Henry S. et al.
Theoretical Study of the Solvatochromic Propertiesof Rhodamines using the AM1 and PM3/COSMO Solvation Model.
J. Chem. Soc., Perkin Transaction 2, Issue 7, 1994, pp. 1397-1398.Rzepa, Henry S. et al.,
An SCF-MO Study of the Dimerisation Reaction of Hemifullerene (C30H12) to the Potential Fullerene Precursor C60H24.
J. Chem. Soc., Chem. Communication 2, 1994, pp. 1567-1568.Rzepa, Henry S. et al.,
Hyperactive Molecules and the World-Wide-Web information System.
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pi Facial Hydrogen Bonding in the Chiral Resolving Agent (S)-2,2,2,-Trifluoro-1-(9-anthryl)ethanol and its Racemic Modification.
J. Chem. Soc., Chemical Communications, Issue 11, 1991, pp. 765-768.S. Blumstengel, S. Sadofev, C. Xu, J. Puls, R. L. Johnson, H. Glowatzki, N. Koch, and F. Henneberger
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Potential Photoaffinity Labels for Tubulin. Synthesis and Evaluation of Diazocyclohexadienone and Azide Analogs of Colchicine, Combretastatin, and 3,4,5-Trimethoxybiphenyl.
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Spontaneous Generation of Stable Pnictinyl Radicals from “Jack-in-the-Box”Dipnictines: A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization
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Theoretical Investigation of Reaction Pathways of 3-Methyloxadiazolinium Ion and 1,2,3-Oxadiazioline: Correlation with Experimental Findings.
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Formation of Olefins Upon Oxidation of Molybdenum Alkyl Carbydes. Organic Radical Reactivity in an Organometalic Radical Cation.
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Self-Assembly Triangular and Square Rhenium(I) Tricarbonyl Complexes: A Comprehensive Study of Their Preparation, Electrochemistry, Photophysics, Photochemistry, and Host-Guest Properties
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Effects of Metal Ions on Physicochemical Properties and Redox Reactivity of Phenolates and Phenoxyl Radicals: Mechanistic Insight into Hydrogen Atom Abstraction by Phenoxyl Radical-Metal Complexes
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N-Phosphoryl oxazolidinones as effective phosphorylating agents
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Multi-layer Conducting Polymer Gas Sensor Arrays for Olfactory Sensing.
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An Inorganic Double Helix: Hydrothermal Synthesis, Structure, and Magnetism of Chiral [(CH3)2NH2]K4[V10O10(H2O)2(OH)4(PO4)7]4H2O.
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An ab initio and MNDO-d SCF-MO computational study of the extrusion reactions of R2 I-F iodine(III) via dimeric, trimeric and tetrameric transition state
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Exceptional Electronic Modulation of Porphyrins through meso -Arylethynyl Groups. Electronic Spectroscopy, Electronic Structure, and Electrochemistry of [5,15-Bis[(aryl)ethynyl]- 10,20-diphenylporphinato]zinc(II) Complexes. X-ray Crystal Structures of [5,15-Bis[(4’-fluorophenyl)ethynyl]- 10,20-diphenylporphinato]zinc(II) and 5,15-Bis[(4’-methoxyphenyl)ethynyl]-10,20-diphenylporphyrin
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Spectroscopy and Electronic Structure of Electron Deficient Zinc Phthalocyanines
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Potentiometric, spectrophotometric, theoretical studies and binding properties of a novel tripodal polycatechol-amine ligand with lanthanide(III) ions
Polyhedron, Volume 25, Issue 3, 13 February 2006, Pages 722-736Suban K. Sahoo, Rati Kanta Bera, Minati Baral, B.K. Kanungo
Excited state intramolecular proton transfer (ESIPT) in a dioxotetraamine derived schiff base and its complexation with Fe(III) and Cr(III)
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Potentiometric and spectrophotometric study of a new dipodal ligand N,N?-bis{2-[(2-hydroxybenzylidine)amino]ethyl}malonamide with Co(II), Ni(II), Cu(II) and Zn(II)
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 63, Issue 3, March 2006, Pages 574-586Subhendu Mukherjee, Shuchi Nagar, Sanchita Mullick, Arup Mukherjee, Achintya Saha
Pharmacophore mapping of arylbenzothiophene derivatives for MCF cell inhibition using classical and 3D space modeling approaches
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Polyester weatherability: Coupling frontier molecular orbital calculations of oxidative stability with accelerated testing.
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We have identified for the first time symmetry allowed pathways for rearrangement of both the syn (1) and anti (2) isomers of the cyclobutadiene dimer in the closed shell potential energy surface for the isomerisation to cyclooctatetraene. At the B3LYP/6-31G(d) level of theory, the calculated activation energy for the reaction of 1 is 3.2 kcal mol 21 lower than that for 2, in good agreement with the experimental difference of 3.6 kcal mol. The possible influence of the sigma strain on the synchronicity of the pericyclic reactions of the systems is discussed. Keto-Enol-Tautomerism of Monosubstituted Phenylpyruvic Acids as Studied by NMR and PM3 Calculation
Spectroscopy Letters, 1998, 31, 2, p 379-95.Teodozja Lipinska
Experimental and theoretical FMO interaction studies of the Diels–Alder reaction of 5-acetyl-3-methythio-1,2,4-triazine with cyclic enamines
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Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface
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Theoretical Studies of Some New Anti-Malarial Drugs.
International Journal of Quantum Chemistry: Quantum Biology Symposium 18, 1991, pp. 231-245.Tohru Fukuyama and Gang Liu
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Simulation of chromatography of phenolic compounds with a computational chemical method
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A semiempirical molecular orbital study of the photo-reactivity of monoazo reactive dyes derived from ?- and J-acids
Dyes and Pigments, Volume 73, Issue 2, 2007, Pages 141-161Toshio Hihara, Yasuyo Okada, Zenzo Morita
An analysis of the photo-reactivity of monoazo reactive dyes derived from H-acid and related naphthalene sulfonic acids using the PM5 method
Dyes and Pigments, Volume 75, Issue 3, 2007, Pages 585-605Toshio Hihara, Yasuyo Okada, Zenzo Morita
Photo-oxidation of pyrazolinylazo dyes and analysis of reactivity as azo and hydrazone tautomers using semiempirical molecular orbital PM5 method
Dyes and Pigments, Volume 69, Issue 3, 2006, Pages 151-176Toshio Hihara, Yasuyo Okada, Zenzo Morita
Reactivity of phenylazonaphthol sulfonates, their estimation by semiempirical molecular orbital PM5 method, and the relation between their reactivity and azo-hydrazone tautomerism
Dyes and Pigments, Volume 59, Issue 3, December 2003, Pages 201-222Toshio Hihara, Yasuyo Okada, Zenzo Morita
The photo-oxidation of reactive azobenzene dyes and an analysis of their reactivity for the azo and hydrazone tautomers using the semiempirical molecular orbital PM5 method
Dyes and Pigments, Volume 75, Issue 1, 2007, Pages 225-245Trost, Barry M., Thomas J. J. Muller, and Jose Martinez,
Ruthenium-Catalyzed Synthesis of Butenolides and Pentenolides via Contra-Electronic a-Alkylation of Hydroxyalkynoates
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Mechanism and Stereochemical Implications of the Reaction of Oxazolium-5-Oxide with 1,2-Dicyanocyclobutene. An AM1 Study.
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Interesting Contrasts in Electrocyclic Reactions for Thieno[3,2-b]- and-[3,2-b]pyrans with Chromenes.
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Polymerization of a-Olefins and Butadiene and Catalytic Cyclotrimerization of 1-Alkynes by a New Class of Group IV Catalysts
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Photocyclization of 2,4,6,2’,4’,6’ Hexaalkylbenzils
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Syntheses, Characterization, and Photophysics Studies of Photoactive Chromophore 2-Naphthyl-Labeled [n ]-Ladderanes
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Silicia fracture - Part I. A ring contraction model.
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Silicia fracture - Part II. A ring opening model via hydrolysis.
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Inorganic pathways for biosenthesis: A molecular orbital modeling approach.
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Molecular Orbital Models of Silica Rings and Their Vibrational Specta.
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Molecular Orbital Models of Silica.
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Cyclic Anhydride Ring-Opening Reactions - Theory and Application
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Sugar Nucleotide recycling
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Combined phase transfer catalysis and ultrasound to enhance tandem alkylation of azo dyes
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Rational Design and Assembly of M2M’3L6 Supramolecular Clusters with C3h Symmetry by Exploiting Incommensurate Symmetry Numbers
Journal of the American Chemical Society, 2001,123, 2752-2763.Yasuhiro Shigemitsu, Kaori Komiya, Naoko Mizuyama, Yoshinori Tominaga
Reaction of functionalized maleimides with versatile nucleophiles. Synthesis, electronic spectra and molecular orbital study
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Analysis of the catalytic fading of pyridone-azo disperse dyes on polyester using the semi-empirical, molecular orbital PM5 method
Dyes and Pigments, Volume 78, Issue 3, September 2008, Pages 179-198Yasuyo Okada, Toshio Hihara, Zenzo Morita
Analysis of the photofading of phenylazo-aniline and phenylazo-pyridone disperse dyes on poly(ethylene terephthalate) substrate using the semiempirical molecular orbital PM5 method
Dyes and Pigments, Volume 79, Issue 2, November 2008, Pages 111-125Young Soo Keum, Qing X. Li
Fungal laccase-catalyzed degradation of hydroxy polychlorinated biphenyls
Chemosphere, Volume 56, Issue 1, July 2004, Pages 23-30Yukitami Mizuno, Takuzo Aida, and Kentaro Yamaguchi,
Chirality-Memory Molecule: Crystallographic and Spectroscopic Studies on Dynamic Molecular Recognition Events by Fully Substituted Chiral Porphyrins
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Complexes Containing cis- [MoV O2 ] + and cis-[MoV O(OH)]2+ Centers
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