Pure and Applied Chemistry

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• Romańczyk Piotr P., Noga Klemens, Radoń Mariusz, Rotko Grzegorz, Kurek Stefan S.: On the role of noncovalent interactions in electrocatalysis. Two cases of mediated reductive dehalogenation. Electrochimica Acta 2013, 110, 619. <http://dx.doi.org/10.1016/j.electacta.2013.05.006>
• Romańczyk Piotr P., Radoń Mariusz, Noga Klemens, Kurek Stefan S.: Autocatalytic cathodic dehalogenation triggered by dissociative electron transfer through a C–H⋯O hydrogen bond. Phys. Chem. Chem. Phys. 2013, 15, 17522. <http://dx.doi.org/10.1039/c3cp52933a>
• Chadha Geetika, Zhao Yan: Histidine-functionalized water-soluble nanoparticles for biomimetic nucleophilic/general-base catalysis under acidic conditions. Org. Biomol. Chem. 2013, 11, 6849. <http://dx.doi.org/10.1039/c3ob41485j>
• Prathyusha V., Priyakumar U. Deva: Role of conformational properties on the transannular Diels–Alder reactivity of macrocyclic trienes with varying linker lengths. RSC Adv. 2013, 3, 15892. <http://dx.doi.org/10.1039/c3ra42045k>
• Karaman Rafik: Prodrugs Design Based on Inter- and Intramolecular Chemical Processes. Chem Biol Drug Des 2013, 82, 643. <http://dx.doi.org/10.1111/cbdd.12224>
• Karaman Rafik, Fattash Beesan, Qtait Alaa: The future of prodrugs – design by quantum mechanics methods. Expert Opin. Drug Deliv. 2013, 10, 713. <http://dx.doi.org/10.1517/17425247.2013.786699>
• Hejaz Hatem, Karaman Rafik, Khamis Mustafa: Computer-assisted design for paracetamol masking bitter taste prodrugs. Mol Model 2012, 18, 103. <http://dx.doi.org/10.1007/s00894-011-1040-5>
• Karaman Rafik, Dajani Khuloud, Hallak Hussein: Computer-assisted design for atenolol prodrugs for the use in aqueous formulations. Mol Model 2012, 18, 1523. <http://dx.doi.org/10.1007/s00894-011-1180-7>
• Wang Bao-Yu, Žujović Teodora, Turner Daniel A., Hadad Christopher M., Badjić Jovica D.: Design, Preparation, and Study of Catalytic Gated Baskets. J Org Chern 2012, 77, 2675. <http://dx.doi.org/10.1021/jo202443j>
• Prathyusha V., Ramakrishna S., Priyakumar U. Deva: Transannular Diels–Alder Reactivities of 14-Membered Macrocylic Trienes and Their Relationship with the Conformational Preferences of the Reactants: A Combined Quantum Chemical and Molecular Dynamics Study. J. Org. Chem. 2012, 77, 5371. <http://dx.doi.org/10.1021/jo300812q>
• Karaman Rafik, Dajani Khuloud K., Qtait Alaa, Khamis Mustafa: Prodrugs of Acyclovir - A Computational Approach : A Computational Approach. Chemical Biology and Drug Design 2012, 79, 819. <http://dx.doi.org/10.1111/j.1747-0285.2012.01335.x>
• Karaman Rafik: The role of proximity orientation in intramolecular proton transfer reactions. Computational and Theoretical Chemistry 2011, 966, 311. <http://dx.doi.org/10.1016/j.comptc.2011.03.029>
• Karaman Rafik: Analyzing the efficiency in intramolecular amide hydrolysis of Kirby’s N-alkylmaleamic acids – A computational approach. Computational and Theoretical Chemistry 2011, 974, 133. <http://dx.doi.org/10.1016/j.comptc.2011.07.025>
• Karaman Rafik: Analyzing the efficiency of proton transfer to carbon in Kirby’s enzyme model—a computational approach. Tetrahetron Lett 2011, 52, 699. <http://dx.doi.org/10.1016/j.tetlet.2010.12.018>
• Zhang Jianyu, Klinman Judith P.: Enzymatic Methyl Transfer: Role of an Active Site Residue in Generating Active Site Compaction That Correlates with Catalytic Efficiency. S J Am Chem Soc 2011, 133, 17134. <http://dx.doi.org/10.1021/ja207467d>
• Rieth Stephen, Hermann Keith, Wang Bao-Yu, Badjić Jovica D.: Controlling the dynamics of molecular encapsulation and gating. Chem Soc Rev 2011, 40, 1609. <http://dx.doi.org/10.1039/c005254j>
• Karaman Rafik: Computational-Aided Design for Dopamine Prodrugs Based on Novel Chemical Approach : Computational-Aided Design for Dopamine Prodrugs. Chem Biol Drug Design 2011, 78, 853. <http://dx.doi.org/10.1111/j.1747-0285.2011.01208.x>
• Soós Tibor: Design of frustrated Lewis pair catalysts for metal-free and selective hydrogenation. Pure and App Chemis 2011, 1. <http://dx.doi.org/10.1351/PAC-CON-11-01-02>
• Bao Xiaoguang, Rieth Stephen, Stojanović Sandra, Hadad Christopher M., Badjić Jovica D.: Molecular Recognition of a Transition State. Angew Chem 2010, 122, 4926. <http://dx.doi.org/10.1002/ange.201000656>
• Erős Gábor, Mehdi Hasan, Pápai Imre, Rokob Tibor András, Király Péter, Tárkányi Gábor, Soós Tibor: Expanding the Scope of Metal-Free Catalytic Hydrogenation through Frustrated Lewis Pair Design. Angew Chem 2010, 122, 6709. <http://dx.doi.org/10.1002/ange.201001518>
• Bao Xiaoguang, Rieth Stephen, Stojanović Sandra, Hadad Christopher M., Badjić Jovica D.: Molecular Recognition of a Transition State. Angew Chem Int E 2010, 49, 4816. <http://dx.doi.org/10.1002/anie.201000656>
• Erős Gábor, Mehdi Hasan, Pápai Imre, Rokob Tibor András, Király Péter, Tárkányi Gábor, Soós Tibor: Expanding the Scope of Metal-Free Catalytic Hydrogenation through Frustrated Lewis Pair Design. Angew Chem Int Ed 2010, 49, 6559. <http://dx.doi.org/10.1002/anie.201001518>
• Menger Fredric M., Karaman Rafik: A Singularity Model for Chemical Reactivity. Chem Eur J 2010, 16, 1420. <http://dx.doi.org/10.1002/chem.200902683>
• Karaman Rafik: Prodrugs of aza nucleosides based on proton transfer reaction. J Comput Aided Mol Design 2010, 24, 961. <http://dx.doi.org/10.1007/s10822-010-9389-6>
• Karaman Rafik: The efficiency of proton transfer in Kirby’s enzyme model, a computational approach. Tetrahetron Lett 2010, 51, 2130. <http://dx.doi.org/10.1016/j.tetlet.2010.02.062>
• Karaman Rafik: A general equation correlating intramolecular rates with ‘attack’ parameters: distance and angle. Tetrahetron Lett 2010, 51, 5185. <http://dx.doi.org/10.1016/j.tetlet.2010.07.137>
• Honjou Nobumitsu, Pakiari A.H., Azami S.M., Karaman Rafik: Ab initio study of the molecular vibrations and electronic structure of the X, B, D and F2��+ states of AlO. Journal of Molecular Structure: THEOCHEM 2010, 939, 59. <http://dx.doi.org/10.1016/j.theochem.2009.09.035>
• Karaman Rafik, Wang Luoxin, Xu Jie, Yi Changhai, Zou Hantao, Xu Weilin, Prasad Onkar, Sinha Leena, Misra Neeraj, Narayan Vijay, Kumar Naveen, Pathak Jitendra: The effective molarity (EM) puzzle in intramolecular ring-closing reactions. Journal of Molecular Structure: THEOCHEM 2010, 940, 70. <http://dx.doi.org/10.1016/j.theochem.2009.10.006>
• Karaman Rafik, Pascal Robert: A computational analysis of intramolecularity in proton transfer reactions. Org Biomol Chem 2010, 8, 5174. <http://dx.doi.org/10.1039/c0ob00252f>
• Karaman Rafik, Hallak Hussein: Research Article: Computer-Assisted Design of Pro-drugs for Antimalarial Atovaquone : CAD of Pro-drugs for Antimalarial Atovaquone. Chem Biol Drug Design 2010, 76, 350. <http://dx.doi.org/10.1111/j.1747-0285.2010.01018.x>
• Karaman Rafik: Reevaluation of Bruice’s proximity orientation. Tetrahetron Lett 2009, 50, 452. <http://dx.doi.org/10.1016/j.tetlet.2008.11.041>
• Karaman Rafik: The gem-disubstituent effect—a computational study that exposes the relevance of existing theoretical models. Tetrahetron Lett 2009, 50, 6083. <http://dx.doi.org/10.1016/j.tetlet.2009.08.072>
• Karaman Rafik: Analyzing Kirby’s amine olefin—a model for amino acid ammonia lyases. Tetrahetron Lett 2009, 50, 7304. <http://dx.doi.org/10.1016/j.tetlet.2009.10.048>
• Karaman Rafik: Cleavage of Menger���s aliphatic amide: A model for peptidase enzyme solely explained by proximity orientation in intramolecular proton transfer. Journal of Molecular Structure: THEOCHEM 2009, 910, 27. <http://dx.doi.org/10.1016/j.theochem.2009.06.011>
• Psomopoulos Fotis E., Mitkas Pericles A., Krinas Christos S., Demetropoulos Ioannis N.: A grid-enabled algorithm yields figure-eight molecular knot. Mol Simul 2009, 35, 725. <http://dx.doi.org/10.1080/08927020902833103>
• Karaman Rafik: Accelerations in the Lactonization of Trimethyl Lock Systems Are due to Proximity Orientation and not to Strain Effects. Research Letters in Organic Chemistry 2009, 2009, 1. <http://dx.doi.org/10.1155/2009/240253>
• Griffiths Peter C., Fallis Ian A., Tatchell Thomas, Bushby Lisa, Beeby Andrew: Aqueous solutions of transition metal containing micelles. Adv Colloid Interface Sci 2008, 144, 13. <http://dx.doi.org/10.1016/j.cis.2008.08.001>
• Karaman Rafik: Analysis of Menger’s ‘spatiotemporal hypothesis’. Tetrahetron Lett 2008, 49, 5998. <http://dx.doi.org/10.1016/j.tetlet.2008.07.171>
• Tatsis V. A., Stavrakoudis A., Demetropoulos I. N.: LysinebasedTrypsinActSite(LysTAS): A configurational tool of the TINKER software to evaluate Lysine based branched cyclic peptides as potential chymotrypsin-mimetics. Molec Sim 2006, 32, 643. <http://dx.doi.org/10.1080/08927020600905369>