TY - JOUR AU - Rouf, A. AU - Tanyeli, C. PY - 2015 DA - 2015// TI - Bioactive thiazole and benzothiazole derivatives JO - Eur J Med Chem VL - 97 UR - https://doi.org/10.1016/j.ejmech.2014.10.058 DO - 10.1016/j.ejmech.2014.10.058 ID - Rouf2015 ER - TY - JOUR AU - Cheney, M. L. AU - Weyna, D. R. AU - Shan, N. AU - Hanna, M. AU - Wojtas, L. AU - Zaworotko, M. J. PY - 2010 DA - 2010// TI - Supramolecular architectures of meloxicam carboxylic acid cocrystals, a crystal engineering case study JO - Cryst Growth Des VL - 10 UR - https://doi.org/10.1021/cg100514g DO - 10.1021/cg100514g ID - Cheney2010 ER - TY - JOUR AU - Knadler, M. P. AU - Bergstrom, R. F. AU - Callaghan, J. T. AU - Rubin, A. PY - 1986 DA - 1986// TI - Nizatidine, an H2-blocker. Its metabolism and disposition in man JO - Drug Metab Dispos VL - 14 ID - Knadler1986 ER - TY - JOUR AU - Ozcengiz, G. AU - Demain, A. L. PY - 2013 DA - 2013// TI - Recent advances in the biosynthesis of penicillins, cephalosporins and clavams and its regulation JO - Biotechnol Adv VL - 31 UR - https://doi.org/10.1016/j.biotechadv.2012.12.001 DO - 10.1016/j.biotechadv.2012.12.001 ID - Ozcengiz2013 ER - TY - JOUR AU - Robinson, H. J. AU - Phares, H. F. AU - Graessle, O. E. PY - 1978 DA - 1978// TI - The toxicological and antifungal properties of thiabendazole JO - Ecotoxicol Environ Saf VL - 1 UR - https://doi.org/10.1016/0147-6513(78)90015-5 DO - 10.1016/0147-6513(78)90015-5 ID - Robinson1978 ER - TY - JOUR AU - Álvarez, G. AU - Varela, J. AU - Cruces, E. AU - Fernández, M. AU - Gabay, M. AU - Leal, S. M. AU - Escobar, P. AU - Sanabria, L. AU - Serna, E. AU - Torres, S. AU - Thiel, S. J. F. AU - Yaluff, G. AU - Bilbao, N. I. V. AU - Cerecetto, H. AU - González, M. PY - 2015 DA - 2015// TI - Identification of a new amide-containing thiazole as a drug candidate for treatment of Chagas’ disease JO - Antimicrob Agents Chemother VL - 59 UR - https://doi.org/10.1128/AAC.03814-14 DO - 10.1128/AAC.03814-14 ID - Álvarez2015 ER - TY - JOUR AU - Gangolf, M. AU - Czerniecki, J. AU - Radermecker, M. AU - Detry, O. AU - Nisolle, M. AU - Jouan, C. AU - Martin, D. AU - Chantraine, F. AU - Lakaye, B. AU - Wins, P. AU - Grisar, T. AU - Bettendorff, L. PY - 2010 DA - 2010// TI - Thiamine status in humans and content of phosphorylated thiamine derivatives in biopsies and cultured cells JO - PLoS ONE VL - 5 UR - https://doi.org/10.1371/journal.pone.0013616 DO - 10.1371/journal.pone.0013616 ID - Gangolf2010 ER - TY - JOUR AU - Zhang, Y. AU - Li, P. AU - Fan, X. AU - Jin, L. PY - 2014 DA - 2014// TI - Crystal structure of (Z)-2-hydroxy-N′-(4-oxo-1,3-thiazolidin-2-ylidene)benzohydrazide JO - Acta Crystallogr Sect E Struct Rep Online VL - 70 UR - https://doi.org/10.1107/s1600536814022351 DO - 10.1107/s1600536814022351 ID - Zhang2014 ER - TY - JOUR AU - Farhat, M. F. AU - El-Saghier, A. M. M. AU - Makhlouf, M. A. AU - Kreddan, K. M. AU - Elmezoughi, A. B. PY - 2007 DA - 2007// TI - Ketene N,S-acetals in heterocyclic synthesis: part 1: synthesis of N-phenyl-2-ylidene and 2,5-diylidene-4-thiazolidinone derivatives JO - J Sulfur Chem VL - 28 UR - https://doi.org/10.1080/17415990701586823 DO - 10.1080/17415990701586823 ID - Farhat2007 ER - TY - JOUR AU - Barakat, A. AU - Soliman, S. M. AU - Al-Majid, A. M. AU - Lotfy, G. AU - Ghabbour, H. A. AU - Fun, H. K. AU - Yousuf, S. AU - Choudhary, M. I. AU - Wadood, A. PY - 2015 DA - 2015// TI - Synthesis and structure investigation of novel pyrimidine-2,4,6-trione derivatives of highly potential biological activity as anti-diabetic agent JO - J Mol Struct VL - 1098 UR - https://doi.org/10.1016/j.molstruc.2015.06.037 DO - 10.1016/j.molstruc.2015.06.037 ID - Barakat2015 ER - TY - JOUR AU - Naseem, S. AU - Khalid, M. AU - Tahir, M. N. AU - Halim, M. A. AU - Braga, A. A. C. AU - Naseer, M. M. AU - Shafiq, Z. PY - 2017 DA - 2017// TI - Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand JO - J Mol Struct VL - 1143 UR - https://doi.org/10.1016/j.molstruc.2017.04.093 DO - 10.1016/j.molstruc.2017.04.093 ID - Naseem2017 ER - TY - JOUR AU - Sakka, O. K. AU - Fleita, D. H. AU - Harrison, W. T. A. PY - 2013 DA - 2013// TI - 2-(4-Oxo-3-phenyl-1,3-thiazolidin-2-ylidene)malononitrile JO - Acta Crystallogr E Struct Rep Online VL - 69 UR - https://doi.org/10.1107/s160053681300216x DO - 10.1107/s160053681300216x ID - Sakka2013 ER - TY - JOUR AU - Ahmad, M. S. AU - Khalid, M. AU - Shaheen, M. A. AU - Tahir, M. N. AU - Khan, M. U. AU - Braga, A. A. C. AU - Shad, H. A. PY - 2018 DA - 2018// TI - Synthesis and XRD, FT-IR vibrational, UV–vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: a synergistic experimental-computational analysis JO - J Phys Chem Solids VL - 115 UR - https://doi.org/10.1016/j.jpcs.2017.12.054 DO - 10.1016/j.jpcs.2017.12.054 ID - Ahmad2018 ER - TY - JOUR AU - Curtiss, L. A. AU - Raghavachari, K. AU - Trucks, G. W. AU - Pople, J. A. PY - 1991 DA - 1991// TI - Gaussian-2 theory for molecular-energies of 1st-row and 2nd-row compounds JO - J Chem Phys VL - 94 UR - https://doi.org/10.1063/1.460205 DO - 10.1063/1.460205 ID - Curtiss1991 ER - TY - JOUR AU - McGrath, M. P. AU - Radom, L. PY - 1991 DA - 1991// TI - Extension of Gaussian-1 (G1) theory to bromine-containing molecules JO - J Chem Phys UR - https://doi.org/10.1063/1.460367 DO - 10.1063/1.460367 ID - McGrath1991 ER - TY - JOUR AU - Curtiss, L. A. AU - McGrath, M. P. AU - Blaudeau, J. P. AU - Davis, N. E. AU - Binning, R. C. AU - Radom, L. PY - 1995 DA - 1995// TI - Extension of Gaussian-2 theory to molecules containing third-row atoms Ga-Kr JO - J Chem Phys UR - https://doi.org/10.1063/1.470438 DO - 10.1063/1.470438 ID - Curtiss1995 ER - TY - STD TI - Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JAJ, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02, vol 24. Gaussian Inc, Wallingford. ISBN 9788578110796 ID - ref17 ER - TY - JOUR AU - Akkurt, M. AU - El-Saghier, A. M. AU - Younes, S. H. AU - Horton, P. N. AU - Albayati, M. R. PY - 2013 DA - 2013// TI - 2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)propanedi-nitrile JO - Acta Crystallogr E Struct VL - 69 UR - https://doi.org/10.1107/s1600536813018308 DO - 10.1107/s1600536813018308 ID - Akkurt2013 ER - TY - BOOK AU - Frisch, A. AU - Nielsen, A. B. AU - Holder, A. J. PY - 2000 DA - 2000// TI - Gaussview users manual PB - Gaussian Inc. CY - Wallingford ID - Frisch2000 ER - TY - STD TI - Zhurko GA, Zhurko DA (2017) Chemcraft. Lite Version Build 08. Available online: http://www.chemcraftprog.com/ UR - http://www.chemcraftprog.com/ ID - ref20 ER - TY - JOUR AU - Laurent, A. D. AU - Jacquemin, D. PY - 2013 DA - 2013// TI - TD-DFT benchmarks: a review JO - Int J Quantum Chem VL - 113 UR - https://doi.org/10.1002/qua.24438 DO - 10.1002/qua.24438 ID - Laurent2013 ER - TY - STD TI - Glendening ED, Badenhoop JK, Reed AD, Carpenter JE, Weinhold F (1996) NBO 3.1. Theoretical Chemistry Institute, University of Wisconsin, Madison, WI ID - ref22 ER - TY - JOUR AU - Ghiasuddin AU - Akram, M. AU - Adeel, M. AU - Khalid, M. AU - Tahir, M. N. AU - Khan, M. U. AU - Asghar, M. A. AU - Ullah, M. A. AU - Iqbal, M. PY - 2018 DA - 2018// TI - A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties JO - J Mol Struct VL - 1160 UR - https://doi.org/10.1016/j.molstruc.2018.01.100 DO - 10.1016/j.molstruc.2018.01.100 ID - Ghiasuddin2018 ER - TY - STD TI - MOE (Molecular Operating Environment) (2009), Vol 2009.10 Re. Available online: http://www.chemcomp.com UR - http://www.chemcomp.com ID - ref24 ER - TY - JOUR PY - 2004 DA - 2004// TI - Molecular operating environment (MOE) JO - Sci Comput Instrum VL - 22 UR - https://doi.org/10.1017/cbo9781107415324.004 DO - 10.1017/cbo9781107415324.004 ID - ref25 ER - TY - JOUR AU - Gomha, S. M. AU - Abbas, I. M. AU - Elneairy, M. A. A. AU - Mahmoud, M. E. AU - Mabrouk, B. K. A. PY - 2017 DA - 2017// TI - Synthesis, molecular docking and pharmacological study of pyrimidothiadiazinones and its bis-derivatives JO - Lett Drug Des Discov VL - 14 UR - https://doi.org/10.2174/1570180813666160815125409 DO - 10.2174/1570180813666160815125409 ID - Gomha2017 ER - TY - JOUR AU - Cameron, A. AU - Read, J. AU - Tranter, R. AU - Winter, V. J. AU - Sessions, R. B. AU - Brady, R. L. AU - Vivas, L. AU - Easton, A. AU - Kendrick, H. AU - Croft, S. L. AU - Barros, D. AU - Lavandera, J. L. AU - Martin, J. J. AU - Risco, F. AU - Garcia-Ochoa, S. AU - Gamo, F. J. AU - Sanz, L. AU - Leon, L. AU - Ruiz, J. R. AU - Gabarro, R. F. G. PY - 2004 DA - 2004// TI - Identification and activity of a series of azole-based compounds with lactate dehydrogenase-directed anti-malarial activity JO - J Biol Chem VL - 279 UR - https://doi.org/10.1074/jbc.m402433200 DO - 10.1074/jbc.m402433200 ID - Cameron2004 ER - TY - JOUR AU - Khan, M. U. AU - Khalid, M. AU - Ibrahim, M. AU - Braga, A. A. C. AU - Safdar, M. AU - Al-Saadi, A. A. AU - Janjua, M. R. S. A. PY - 2018 DA - 2018// TI - First theoretical framework of triphenylamine–dicyanovinylene-based nonlinear optical dyes: structural modification of π-linkers JO - J Phys Chem C VL - 122 UR - https://doi.org/10.1021/acs.jpcc.7b12293 DO - 10.1021/acs.jpcc.7b12293 ID - Khan2018 ER - TY - JOUR AU - Kurt, M. AU - Yurdakul, M. PY - 2005 DA - 2005// TI - Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree–Fock calculations JO - J Mol Struct THEOCHEM VL - 730 UR - https://doi.org/10.1016/j.theochem.2005.05.037 DO - 10.1016/j.theochem.2005.05.037 ID - Kurt2005 ER - TY - JOUR AU - Mabkhot, Y. N. AU - Aldawsari, F. D. AU - Al-showiman, S. S. AU - Barakat, A. AU - Soliman, S. M. AU - Choudhary, M. I. AU - Yousuf, S. AU - Mubarak, M. S. AU - Hadda, T. B. PY - 2015 DA - 2015// TI - Novel enaminone derived from thieno [2, 3-b] thiene: synthesis, x-ray crystal structure, HOMO, LUMO, NBO analyses and biological activity JO - Chem Cent J VL - 9 UR - https://doi.org/10.1186/s13065-015-0100-9 DO - 10.1186/s13065-015-0100-9 ID - Mabkhot2015 ER - TY - JOUR AU - Kurt, M. AU - Yurdakul, M. AU - Yurdakul, Ş. PY - 2004 DA - 2004// TI - Molecular structure and vibrational spectra of 3-chloro-4-methyl aniline by density functional theory and ab initio Hartree–Fock calculations JO - J Mol Struct THEOCHEM VL - 711 UR - https://doi.org/10.1016/j.theochem.2004.07.034 DO - 10.1016/j.theochem.2004.07.034 ID - Kurt2004 ER - TY - JOUR AU - Barakat, A. AU - Al-Majid, A. M. AU - Soliman, S. M. AU - Mabkhot, Y. N. AU - Ali, M. AU - Ghabbour, H. A. AU - Fun, H. -. K. AU - Wadood, A. PY - 2015 DA - 2015// TI - Structural and spectral investigations of the recently synthesized chalcone (E)-3-mesityl-1-(naphthalen-2-yl) prop-2-en-1-one, a potential chemotherapeutic agent JO - Chem Cent J VL - 9 UR - https://doi.org/10.1186/s13065-015-0112-5 DO - 10.1186/s13065-015-0112-5 ID - Barakat2015 ER - TY - JOUR AU - Barakat, A. AU - Al-Najjar, H. J. AU - Al-Majid, A. M. AU - Soliman, S. M. AU - Mabkhot, Y. N. AU - Ghabbour, H. A. AU - Fun, H. K. PY - 2015 DA - 2015// TI - Synthesis and molecular characterization of 5,5′-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione) JO - J Mol Struct VL - 1084 UR - https://doi.org/10.1016/j.molstruc.2014.12.030 DO - 10.1016/j.molstruc.2014.12.030 ID - Barakat2015 ER - TY - JOUR AU - Islam, M. S. AU - Barakat, A. AU - Al-Majid, A. M. AU - Soliman, S. M. AU - Ghabbour, H. A. AU - Fun, H. K. PY - 2015 DA - 2015// TI - Crystal structure of 7,11-bis(2,4-dichlorophenyl)-2,4-dimethyl-2,4- diazaspiro[5.5]undecane -1,3,5,9-tetraone and its computational studies JO - J Chem Sci VL - 127 UR - https://doi.org/10.1007/s12039-015-0969-9 DO - 10.1007/s12039-015-0969-9 ID - Islam2015 ER - TY - JOUR AU - Mottishaw, J. D. AU - Erck, A. R. AU - Kramer, J. H. AU - Sun, H. AU - Koppang, M. PY - 2015 DA - 2015// TI - Electrostatic potential maps and natural bond orbital analysis: visualization and conceptualization of reactivity in Sangers reagent JO - J Chem Educ VL - 92 UR - https://doi.org/10.1021/ed5006344 DO - 10.1021/ed5006344 ID - Mottishaw2015 ER - TY - JOUR AU - Hinze, S. R. AU - Williamson, V. M. AU - Deslongchamps, G. AU - Shultz, M. J. AU - Williamson, K. C. AU - Rapp, D. N. PY - 2013 DA - 2013// TI - Textbook treatments of electrostatic potential maps in general and organic chemistry JO - J Chem Educ VL - 90 UR - https://doi.org/10.1021/ed300395e DO - 10.1021/ed300395e ID - Hinze2013 ER - TY - STD TI - Politzer P, Murray JS (1996) Relationships of electrostatic potentials to intrinsic molecular properties, vol 3. Elsevier, Amsterdam. ISBN 9780444823533 ID - ref37 ER - TY - JOUR AU - Scrocco, E. AU - Tomasi, J. PY - 1979 DA - 1979// TI - Electronic molecular structure, reactivity and intermolecular forces: an euristic interpretation by means of electrostatic molecular potentials JO - Adv Quantum Chem VL - 11 UR - https://doi.org/10.1016/S0065-3276(08)60236-1 DO - 10.1016/S0065-3276(08)60236-1 ID - Scrocco1979 ER - TY - JOUR AU - Suresh, S. AU - Ramanand, A. AU - Jayaraman, D. AU - Mani, P. PY - 2012 DA - 2012// TI - Review on theoretical aspect of nonlinear optics JO - Rev Adv Mater Sci VL - 30 ID - Suresh2012 ER - TY - JOUR AU - Geskin, V. M. AU - Lambert, C. AU - Brédas, J. L. PY - 2003 DA - 2003// TI - Origin of high second- and third-order nonlinear optical response in ammonio/borato diphenylpolyene zwitterions: the remarkable role of polarized aromatic groups JO - J Am Chem Soc VL - 125 UR - https://doi.org/10.1021/ja035862p DO - 10.1021/ja035862p ID - Geskin2003 ER - TY - JOUR AU - Abbotto, A. AU - Beverina, L. AU - Manfredi, N. AU - Pagani, G. A. AU - Archetti, G. AU - Kuball, H. -. G. AU - Wittenburg, C. AU - Heck, J. AU - Holtmann, J. PY - 2009 DA - 2009// TI - Second-order nonlinear optical activity of dipolar chromophores based on pyrrole-hydrazono donor moieties JO - Chem Eur J VL - 15 UR - https://doi.org/10.1002/chem.200900287 DO - 10.1002/chem.200900287 ID - Abbotto2009 ER - TY - JOUR AU - Waskasi, M. M. AU - Hashemianzadeh, S. M. AU - Mostajabi Sarhangi, O. AU - Harzandi, A. P. PY - 2012 DA - 2012// TI - Computational model of hydrogen production by Coumarin-dye-sensitized water splitting to absorb the visible light in a local electric field JO - Energy Convers Manag VL - 62 UR - https://doi.org/10.1016/j.enconman.2012.03.014 DO - 10.1016/j.enconman.2012.03.014 ID - Waskasi2012 ER - TY - JOUR AU - Fukui, K. AU - Yonezawa, T. AU - Shingu, H. PY - 1952 DA - 1952// TI - A molecular orbital theory of reactivity in aromatic hydrocarbons JO - J Chem Phys VL - 20 UR - https://doi.org/10.1063/1.1700523 DO - 10.1063/1.1700523 ID - Fukui1952 ER - TY - JOUR AU - Kato, S. PY - 2000 DA - 2000// TI - Perspective on “A molecular orbital theory of reactivity in aromatic hydrocarbons” JO - Theor Chem Acc Theory Comput Model VL - 103 UR - https://doi.org/10.1007/s002149900031 DO - 10.1007/s002149900031 ID - Kato2000 ER - TY - JOUR AU - Suresh, D. M. AU - Sajan, D. AU - Diao, Y. -. P. AU - Němec, I. AU - Hubert Joe, I. AU - Bena Jothy, V. PY - 2013 DA - 2013// TI - Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4-methoxybenzylidene)benzohydrazide JO - Spectrochim Acta A Mol Biomol Spectrosc VL - 110 UR - https://doi.org/10.1016/j.saa.2013.01.067 DO - 10.1016/j.saa.2013.01.067 ID - Suresh2013 ER - TY - JOUR AU - Ravikumar, C. AU - Joe, I. H. AU - Jayakumar, V. S. PY - 2008 DA - 2008// TI - Charge transfer interactions and nonlinear optical properties of push–pull chromophore benzaldehyde phenylhydrazone: a vibrational approach JO - Chem Phys Lett VL - 460 UR - https://doi.org/10.1016/j.cplett.2008.06.047 DO - 10.1016/j.cplett.2008.06.047 ID - Ravikumar2008 ER - TY - JOUR AU - Saranya, G. AU - Kolandaivel, P. AU - Senthilkumar, K. PY - 2013 DA - 2013// TI - Opto-electronic properties of low band gap fused-ring thieno[3,4-b]pyrazine analogues—a theoretical study JO - Mol Phys VL - 111 UR - https://doi.org/10.1080/00268976.2013.766368 DO - 10.1080/00268976.2013.766368 ID - Saranya2013 ER - TY - JOUR AU - Vijayan, N. AU - Rani, N. AU - Bhagavannarayana, G. AU - Haranath, D. AU - Jayabharathi, J. AU - Wahab, M. A. AU - Das, S. PY - 2012 DA - 2012// TI - Optical, elemental and structural analyses of acetoacetanilide single crystals for nonlinear optical applications JO - Spectrochim Acta A Mol Biomol Spectrosc VL - 93 UR - https://doi.org/10.1016/j.saa.2012.02.077 DO - 10.1016/j.saa.2012.02.077 ID - Vijayan2012 ER - TY - JOUR AU - Wazzan, N. A. PY - 2016 DA - 2016// TI - Charge transfer complexes between 2-, 3-and 4-aminopyridines and some π-acceptors in the gas phase and in chloroform: DFT calculations JO - J Theor Comput Chem VL - 15 UR - https://doi.org/10.1142/s0219633616500292 DO - 10.1142/s0219633616500292 ID - Wazzan2016 ER - TY - JOUR AU - Wu, C. AU - Visscher, A. AU - Gates, D. I. PY - 2017 DA - 2017// TI - Molecular interactions between 1-butyl-3-methylimidazolium tetrafluoroborate and model naphthenic acids: a DFT study JO - J Mol Liq VL - 243 UR - https://doi.org/10.1016/j.molliq.2017.08.061 DO - 10.1016/j.molliq.2017.08.061 ID - Wu2017 ER - TY - JOUR AU - Chamundeeswari, S. P. V. AU - Samuel, E. R. J. J. AU - Sundaraganesan, N. PY - 2011 DA - 2011// TI - Theoretical and experimental studies on 2-(2-methyl-5-nitro-1-imidazolyl)ethanol JO - Eur J Chem VL - 2 UR - https://doi.org/10.5155/eurjchem.2.2.136-145.169 DO - 10.5155/eurjchem.2.2.136-145.169 ID - Chamundeeswari2011 ER - TY - JOUR AU - Barakat, A. AU - Islam, M. S. AU - Al-Majid, A. M. AU - Ghabbour, H. A. AU - Yousuf, S. AU - Ashraf, M. AU - Shaikh, N. N. AU - Iqbal Choudhary, M. AU - Khalil, R. AU - Ul-Haq, Z. PY - 2016 DA - 2016// TI - Synthesis of pyrimidine-2,4,6-trione derivatives: anti-oxidant, anti-cancer, α-glucosidase, β-glucuronidase inhibition and their molecular docking studies JO - Bioorg Chem VL - 68 UR - https://doi.org/10.1016/j.bioorg.2016.07.009 DO - 10.1016/j.bioorg.2016.07.009 ID - Barakat2016 ER - TY - JOUR AU - Sebastian, S. AU - Sundaraganesan, N. PY - 2010 DA - 2010// TI - The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method JO - Spectrochim Acta Mol Biomol Spectrosc. VL - 75 UR - https://doi.org/10.1016/j.saa.2009.11.030 DO - 10.1016/j.saa.2009.11.030 ID - Sebastian2010 ER - TY - JOUR AU - Hubert Joe, I. AU - Kostova, I. AU - Ravikumar, C. AU - Amalanathan, M. AU - Pînzaru, S. C. PY - 2009 DA - 2009// TI - Theoretical and vibrational spectral investigation of sodium salt of acenocoumarol JO - J Raman Spectrosc VL - 40 UR - https://doi.org/10.1002/jrs.2226 DO - 10.1002/jrs.2226 ID - Hubert Joe2009 ER - TY - STD TI - Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, New York. ISBN 9781118531471 ID - ref55 ER - TY - JOUR AU - Krishnakumar, V. AU - Prabavathi, N. PY - 2008 DA - 2008// TI - Simulation of IR and Raman spectral based on scaled DFT force fields: a case study of 2-amino 4-hydroxy 6-trifluoromethylpyrimidine, with emphasis on band assignment JO - Spectrochim Acta Mol Biomol Spectrosc VL - 71 UR - https://doi.org/10.1016/j.saa.2007.12.033 DO - 10.1016/j.saa.2007.12.033 ID - Krishnakumar2008 ER - TY - JOUR AU - Mirzaei, M. PY - 2010 DA - 2010// TI - A computational NMR study of boron phosphide nanotubes JO - Zeitschrift fur Naturforsch A J Phys Sci. VL - 65 UR - https://doi.org/10.1515/zna-2010-1010 DO - 10.1515/zna-2010-1010 ID - Mirzaei2010 ER - TY - BOOK AU - Varsanyi, G. PY - 1974 DA - 1974// TI - Vibrational spectra of 700 benzene derivatives PB - AkademiciKiaclo CY - Budapest ID - Varsanyi1974 ER - TY - JOUR AU - Barakat, A. AU - Al-Najjar, H. J. AU - Al-Majid, A. M. AU - Soliman, S. M. AU - Mabkhot, Y. N. AU - Shaik, M. R. AU - Ghabbour, H. A. AU - Fun, H. K. PY - 2015 DA - 2015// TI - Synthesis, NMR, FT-IR, X-ray structural characterization, DFT analysis and isomerism aspects of 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione JO - Spectrochim Acta Mol Biomol Spectrosc VL - 147 UR - https://doi.org/10.1016/j.saa.2015.03.016 DO - 10.1016/j.saa.2015.03.016 ID - Barakat2015 ER - TY - STD TI - Varsányi G (2012) Vibrational spectra of benzene derivatives. Academic Press, New York. ISBN 0323150667 ID - ref60 ER - TY - STD TI - Nyquist RA, Kagel RO (1971) Handbook of infrared and Raman spectra of inorganic compounds and organic salts. Academic Press, New York. ISBN 9780125234504 ID - ref61 ER - TY - JOUR AU - El-Faham, A. AU - Soliman, S. M. AU - Osman, S. M. AU - Ghabbour, H. A. AU - Siddiqui, M. R. H. AU - Fun, H. K. AU - Albericio, F. PY - 2016 DA - 2016// TI - One pot synthesis, molecular structure and spectroscopic studies (X-ray, IR, NMR, UV-Vis) of novel 2-(4,6-dimethoxy-1,3,5-triazin-2-yl) amino acid ester derivatives JO - Spectrochim Acta A Mol Biomol Spectrosc VL - 159 UR - https://doi.org/10.1016/j.saa.2016.01.051 DO - 10.1016/j.saa.2016.01.051 ID - El-Faham2016 ER - TY - JOUR AU - Sponer, J. AU - Hobza, P. PY - 1996 DA - 1996// TI - DNA base amino groups and their role in molecular interactions: Ab initio and preliminary density functional theory calculations JO - Int J Quantum Chem VL - 57 UR - https://doi.org/3.0.CO;2-S DO - 3.0.CO;2-S ID - Sponer1996 ER - TY - JOUR AU - Soliman, S. M. AU - Hagar, M. AU - Ibid, F. AU - Ashry, E. S. H. PY - 2015 DA - 2015// TI - Experimental and theoretical spectroscopic studies, HOMO-LUMO, NBO analyses and thione-thiol tautomerism of a new hybrid of 1,3,4-oxadiazole-thione with quinazolin-4-one JO - Spectrochim Acta A Mol Biomol Spectrosc VL - 145 UR - https://doi.org/10.1016/j.saa.2015.01.061 DO - 10.1016/j.saa.2015.01.061 ID - Soliman2015 ER - TY - JOUR AU - Soliman, S. M. AU - Kassem, T. S. AU - Badr, A. M. A. AU - Abou Youssef, M. A. AU - Assem, R. PY - 2014 DA - 2014// TI - Molecular structure and spectral properties of ethyl 3-quinolinecarboxylate (E3Q) and [Ag(E3Q)2(TCA)] complex (TCA = Trichloroacetate) JO - Spectrochim Acta A Mol Biomol Spectrosc VL - 130 UR - https://doi.org/10.1016/j.saa.2014.04.045 DO - 10.1016/j.saa.2014.04.045 ID - Soliman2014 ER - TY - BOOK AU - Socrates, G. PY - 2004 DA - 2004// TI - Infrared and Raman characteristic group frequencies PB - Wiley CY - New York ID - Socrates2004 ER - TY - STD TI - Colthup N, Daly L, Wiberley S (1990) Introduction to infrared and Raman spectroscopy. Academic Press, New York. ISBN 0-12-182554-X ID - ref67 ER - TY - JOUR AU - McMurry, H. L. AU - Thornton, V. PY - 1952 DA - 1952// TI - Correlation of infrared spectra JO - Anal Chem VL - 24 UR - https://doi.org/10.1021/ac60062a018 DO - 10.1021/ac60062a018 ID - McMurry1952 ER - TY - JOUR AU - Kitson, R. E. AU - Griffith, N. E. PY - 1952 DA - 1952// TI - Infrared absorption band due to nitrile stretching vibration JO - J Anal Chem VL - 24 UR - https://doi.org/10.1021/ac60062a019 DO - 10.1021/ac60062a019 ID - Kitson1952 ER - TY - JOUR AU - Islam, M. S. AU - Al-Majid, A. A. AU - Barakat, A. AU - Soliman, S. AU - Ghabbour, H. AU - Quah, C. K. AU - Fun, H. K. PY - 2015 DA - 2015// TI - Synthesis, molecular structure and spectroscopic investigations of novel fluorinated spiro heterocycles JO - Molecules VL - 20 UR - https://doi.org/10.3390/molecules20058223 DO - 10.3390/molecules20058223 ID - Islam2015 ER - TY - STD TI - Ebenezar J (ed) (2017) Recent trends in materials science and applications, vol 189. Springer Nature, New York. ISBN 978-3-319-44889-3 ID - ref71 ER - TY - JOUR AU - Barakat, A. AU - Ghabbour, H. A. AU - Al-Majid, A. M. AU - Soliman, S. M. AU - Ali, M. AU - Mabkhot, Y. N. AU - Shaik, M. R. AU - Fun, H. K. PY - 2015 DA - 2015// TI - Synthesis, spectroscopic investigations (X-ray, NMR and TD-DFT), antimicrobial activity and molecular docking of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone JO - Molecules VL - 20 UR - https://doi.org/10.3390/molecules200713240 DO - 10.3390/molecules200713240 ID - Barakat2015 ER - TY - JOUR AU - Dorotíková, S. AU - Plevová, K. AU - Bučinský, L. AU - Malček, M. AU - Herich, P. AU - Kucková, L. AU - Bobeničová, M. AU - Šoralová, S. AU - Kožíšek, J. AU - Fronc, M. AU - Milata, V. AU - Dvoranová, D. PY - 2014 DA - 2014// TI - Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs JO - J Phys Chem A VL - 118 UR - https://doi.org/10.1021/jp506355f DO - 10.1021/jp506355f ID - Dorotíková2014 ER - TY - JOUR AU - Han, T. AU - Kang, D. AU - Ji, D. AU - Wang, X. AU - Zhan, W. AU - Fu, M. AU - Xin, H. B. AU - Wang, J. B. PY - 2013 DA - 2013// TI - How does cancer cell metabolism affect tumor migration and invasion? JO - Cell Adhes Migr VL - 7 UR - https://doi.org/10.4161/cam.26345 DO - 10.4161/cam.26345 ID - Han2013 ER - TY - JOUR AU - Dhup, S. AU - Dadhich, R. K. AU - Porporato, P. E. AU - Sonveaux, P. PY - 2012 DA - 2012// TI - Multiple biological activities of lactic acid in cancer: influences on tumor growth, angiogenesis and metastasis JO - Curr Pharm Des VL - 18 UR - https://doi.org/10.2174/138161212799504902 DO - 10.2174/138161212799504902 ID - Dhup2012 ER - TY - JOUR AU - Radwan, A. A. AU - Abdel-Mageed, W. M. PY - 2014 DA - 2014// TI - In silico studies of quinoxaline-2-carboxamide 1,4-di-N-oxide derivatives as antimycobacterial agents JO - Molecules VL - 19 UR - https://doi.org/10.3390/molecules19022247 DO - 10.3390/molecules19022247 ID - Radwan2014 ER - TY - JOUR AU - Papageorgiou, L. AU - Megalooikonomou, V. AU - Vlachakis, D. PY - 2017 DA - 2017// TI - Genetic and structural study of DNA-directed RNA polymerase II of Trypanosoma brucei, towards the designing of novel antiparasitic agents JO - PeerJ VL - 5 UR - https://doi.org/10.7717/peerj.3061 DO - 10.7717/peerj.3061 ID - Papageorgiou2017 ER - TY - JOUR AU - Markley, J. L. AU - Bax, A. AU - Arata, Y. AU - Hilbers, C. W. AU - Kaptein, R. AU - Sykes, B. D. AU - Wright, P. E. AU - Wüthrich, K. PY - 1998 DA - 1998// TI - Recommendations for the presentation of NMR structures of proteins and nucleic acids—IUPAC-IUBMB-IUPAB Inter-Union Task Group on the standardization of data bases of protein and nucleic acid structures determined by NMR spectroscopy JO - Eur J Biochem VL - 256 UR - https://doi.org/10.1023/a:1008290618449 DO - 10.1023/a:1008290618449 ID - Markley1998 ER -