Pure and Applied Chemistry

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• Şen Fatih, Şahin Ramazan, Dinçer Muharrem, Andaç Ömer, Taş Murat: Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand. Journal of Crystallography 2014, 2014, 1. <http://dx.doi.org/10.1155/2014/856498>
• İnkaya Ersin, Dinçer Muharrem, Ekici Öner, Cukurovali Alaaddin: 1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone: X-ray structure, spectroscopic characterization and DFT studies. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2013, 101, 218. <http://dx.doi.org/10.1016/j.saa.2012.09.091>
• Saraçoğlu Hanİfe, Cukurovali Alaaddin: An experimental and theoretical approach to the molecular structure of 3-{[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazono}-1,3-dihydro- indol-2-one. Int Quant Chem 2012, 112, 1566. <http://dx.doi.org/10.1002/qua.23136>
• İnkaya Ersin, Dinçer Muharrem, Ekici Öner, Cukurovali Alaaddin: N′-(2-methoxy-benzylidene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic hydrazide: X-ray structure, spectroscopic characterization and DFT studies. Journal of Molecular Structure 2012, 1026, 117. <http://dx.doi.org/10.1016/j.molstruc.2012.05.059>
• İnkaya Ersin, Dinçer Muharrem, Korkusuz Elif, Yıldırım İsmail, Büyükgüngör Orhan: Synthesis, spectroscopic characterization and quantum chemical computational studies on 1-acetyl-3,5-di(4-methylphenyl)-1H-pyrazole. Journal of Molecular Structure 2012, 1027, 133. <http://dx.doi.org/10.1016/j.molstruc.2012.06.013>
• Tanak Hasan, Ağar Ayşen Alaman, Büyükgüngör Orhan: Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol. Spectochim Acta A 2012, 87, 15. <http://dx.doi.org/10.1016/j.saa.2011.10.055>
• Sundstrom Eric J., Yang Xinzheng, Thoi V. Sara, Karunadasa Hemamala I., Chang Christopher J., Long Jeffrey R., Head-Gordon Martin: Computational and Experimental Study of the Mechanism of Hydrogen Generation from Water by a Molecular Molybdenum-Oxo Electrocatalyst. S J Am Chem Soc 2012, 134, 5233. <http://dx.doi.org/10.1021/ja210949r>
• Tanak Hasan, Ağar Ayşen, Yavuz Metin: Combined experimental and computational modeling studies on 4-[(2-hydroxy-3-methylbenzylidene) amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one. Int J Quantum Chem 2011, 111, 2123. <http://dx.doi.org/10.1002/qua.22504>
• Seth Saikat Kumar, Maity Gopal Chandra, Kar Tanusree: Structural elucidation, Hirshfeld surface analysis and quantum mechanical study of para-nitro benzylidene methyl arjunolate. J Mol Structure 2011, 1000, 120. <http://dx.doi.org/10.1016/j.molstruc.2011.06.003>
• Seth Saikat Kumar, Sarkar Debayan, Kar Tanusree: Use of π–π forces to steer the assembly of chromone derivatives into hydrogen bonded supramolecular layers: crystal structures and Hirshfeld surface analyses. CrystEngCommun 2011, 13, 4528. <http://dx.doi.org/10.1039/c1ce05037k>
• Saraçoğlu H., Güntepe F., Yüksektepe Ç., Çalişkan N., Cukurovali A.: Synthesis, Crystal Structure, and Spectroscopic and Electronic Properties of N-[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-N′-Phenyl Hydrazine. Mol Liq Cryst 2011, 548, 237. <http://dx.doi.org/10.1080/15421406.2011.590334>
• KOSAR BASAK: THERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY. J. Theor. Comput. Chem. 2011, 10, 279. <http://dx.doi.org/10.1142/S021963361100644X>
• Koşar Başak, Albayrak Çiǧdem, Odabaşoǧlu Mustafa, Büyükgüngör Orhan: Theoretical and experimental studies on electronic structure, cocrystallization, and intramolecular proton transfer of two tautomers: (E)-2-{[2-(hydroxymethyl)phenylimino]methyl}-5-methoxyphenol and (Z)-6-{[2-(hydroxymethyl)phenylamino] methylene}-3-metho. Int J Quantum Chem 2010, n/a. <http://dx.doi.org/10.1002/qua.22789>
• Tanak Hasan, Yavuz Metin: Density functional computational studies on (E)-2-[(2-Hydroxy-5-nitrophenyl)-iminiomethyl]-4-nitrophenolate. J Mol Model 2010, 16, 235. <http://dx.doi.org/10.1007/s00894-009-0539-5>
• Tanak Hasan, Köysal Yavuz, Yavuz Metin, Büyükgüngör Orhan, Sancak Kemal: Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one. J Mol Model 2010, 16, 447. <http://dx.doi.org/10.1007/s00894-009-0559-1>
• Tanak Hasan, Ağar Ayşen, Yavuz Metin: Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol. J Mol Model 2010, 16, 577. <http://dx.doi.org/10.1007/s00894-009-0574-2>
• Süleymanoğlu Nevin, Ustabaş Reşat, Alpaslan Yelda Bingöl, Çoruh Ufuk, Karakuş Sevgi, Rollas Sevim: 2-Propylamino-5-[4-(2-hydroxy-3,5-dichlorobenzylideneamino) phenyl]-1,3,4-thiadiazole: X-ray and DFT-calculated structures. Struct Chem 2010, 21, 59. <http://dx.doi.org/10.1007/s11224-009-9523-z>
• Mazheika Aliaksei S., Matulis Vitaly E., Ivashkevich Oleg A., Tanak Hasan, Shi He-ping, Xu Lei, Zhang Xiu-feng, Jiao Li-qing, Cheng Ying, He Jing-yuan, Yao Ji-xiang, Fang Li, Dong Chuan: Density functional study of adsorption of Agn (n=2,4,8) on partially reduced TiO2 (110) surface. Journal of Molecular Structure: THEOCHEM 2010, 950, 46. <http://dx.doi.org/10.1016/j.theochem.2010.03.015>
• Tanak Hasan, Köysal Yavuz, Ünver Yasemin, Yavuz Metin, Işık Şamil, Sancak Kemal: An experimental and DFT computational study on 4-(3-(1H-imidazol-1-yl)propyl)-5-methyl-2H-1,2,4-triazol-3(4H)-one monohydrate. Molec Phys 2010, 108, 127. <http://dx.doi.org/10.1080/00268970903535491>
• Ağar Ayşen Alaman, Tanak Hasan, Yavuz Metin: Experimental and quantum chemical calculational studies on 2-[(4-propylphenylimino)methyl]-4-nitrophenol. Molec Phys 2010, 108, 1759. <http://dx.doi.org/10.1080/00268976.2010.490793>
• Tanak Hasan, Erşahin Ferda, Köysal Yavuz, Ağar Erbil, Işık Şamil, Yavuz Metin: Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine. J Mol Model 2009, 15, 1281. <http://dx.doi.org/10.1007/s00894-009-0492-3>
• Tanak Hasan, Köysal Yavuz, Ünver Yasemin, Yavuz Metin, Işık Şamil, Sancak Kemal: Experimental and DFT studies of ethyl N′-3-(1H-imidazol-1-yl) propylcarbamoyl benzohydrazonate monohydrate. Struct Chem 2009, 20, 409. <http://dx.doi.org/10.1007/s11224-009-9425-0>
• Jacobsen Heiko: Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes^1,2. Can J Chem 2009, 87, 965. <http://dx.doi.org/10.1139/V09-060>
• Jian Fang-Fang, Zhao Pu-Su, Li Yu-Feng, Wang Xian, Yu Qing: A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acid. Int J Quantum Chem 2008, 108, 521. <http://dx.doi.org/10.1002/qua.21511>
• Buzko V. Yu., Sukhno I. V., Polushin A. A., Panyushkin V. T.: DFT study of the structural characteristics of the yttrium(3+) aqua ion. J Struct Chem 2006, 47, 413. <http://dx.doi.org/10.1007/s10947-006-0316-6>
• Sun Yu-Xi, Zhang Ran, Ding De-Jun, Liu Shu, Wang Bao-Lin, Wang Yan-Li, Lin Yong-Xiang: Experimental and density functional studies on two structurally similar antipyrine derivatives: 4-(2-hydroxy-5-nitrobenzylidene-amino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one and 4-(3-bromo-5-chloro-2-hydroxybenzylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one. Struct Chem 2006, 17, 655. <http://dx.doi.org/10.1007/s11224-006-9116-z>
• Sniatynsky Richard, Cede��o David L.: A density functional theory benchmark of the formation enthalpy and first CO dissociation enthalpy of hexacarbonyl complexes of chromium, molybdenum, and tungsten. Journal of Molecular Structure: THEOCHEM 2004, 711, 123. <http://dx.doi.org/10.1016/j.theochem.2004.09.018>
• Ralhan Sonia, Ray N.K, Sim��n-Manso Y., Fuentealba P., Rocha Willian R, De Almeida Wagner B: Density functional study of barbituric acid and its tautomers. Journal of Molecular Structure: THEOCHEM 2003, 634, 83. <http://dx.doi.org/10.1016/S0166-1280(03)00369-5>
• Decker Stephen A., Cundari Thomas R.: Hybrid QM/MM study of propene insertion into the RhH bond of HRh(PPh3)2(CO)(η2-CH2CHCH3): the role of the olefin adduct in determining product selectivity. J Organomet Chem 2001, 635, 132. <http://dx.doi.org/10.1016/S0022-328X(01)01065-8>
• Handzlik Jarosław, Ogonowski Jan: Theoretical study on ethene metathesis proceeding on MoVI and MoIV methylidene centres of heterogeneous molybdena-alumina catalyst. Journal of Molecular Catalysis A 2001, 175, 215. <http://dx.doi.org/10.1016/S1381-1169(01)00221-7>
• Torrent Maricel, Solà Miquel, Frenking Gernot: Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance. Chem. Rev. 2000, 100, 439. <http://dx.doi.org/10.1021/cr980452i>
• Hertwig Roland H., Koch Wolfram: On the parameterization of the local correlation functional. What is Becke-3-LYP?. chem phys letts 1997, 268, 345. <http://dx.doi.org/10.1016/S0009-2614(97)00207-8>
• Adamo Carlo, Lelj Francesco: A density functional study of bonding of water to copper and nickel atoms. Journal of Molecular Structure: THEOCHEM 1997, 389, 83. <http://dx.doi.org/10.1016/S0166-1280(96)04729-X>
• Chen Zhida, Deng Yuqing, Ll Lemin, Xu Guangxian: A density functional theory study on stability of carbonylmetallate monoanions Mn(CO)6���, HFe(CO)4��� and Co(CO)4���. Journal of Molecular Structure: THEOCHEM 1997, 417, 247. <http://dx.doi.org/10.1016/S0166-1280(97)00016-X>
• VAN SANTEN RUTGER A., NEUROCK MATTHEW: Concepts in Theoretical Heterogeneous Catalytic Reactivity. Catal Rev —Sci Eng 1995, 37, 557. <http://dx.doi.org/10.1080/01614949508006451>
• Fan Liangyou, Harrison Daryll, Deng Liqun, Woo Tom K., Swerhone David, Ziegler Tom: A density functional study on olefin insertion and hydrogen transfer in the reaction between Cl2Ti⁺–ethyl and ethylene. Possible implications for the stereochemistry and chain termination in olefin polymerization. Can J Chem 1995, 73, 989. <http://dx.doi.org/10.1139/v95-122>
• Ziegler Tom, Folga Elzbieta: A density functional study on σ-bond metathesis reactions of possible importance in dehydrogenative silane polymerization. J Organomet Chem 1994, 478, 57. <http://dx.doi.org/10.1016/0022-328X(94)88157-X>