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NBO 2016 – 2008 References Compiled by Ariel Andrea on 8/31/2018 NBO 2016 – 2008 references Compiled by Ariel Andrea on 8/31/2018 Aal, S. A. Reactivity of boron- and nitrogen-doped carbon nanotubes functionalized by (Pt, Eu) atoms toward O-2 and CO: A density functional study International Journal of Modern Physics C, (27) 2016. 10.1142/s0129183116500753 Abbat, S.; Bharatam, P. V. Electronic structure and conformational analysis of P218: An antimalarial drug candidate International Journal of Quantum Chemistry, (116): 1362-1369. 2016. 10.1002/qua.25189 Abbenseth, J.; Finger, M.; Wurtele, C.; Kasanmascheff, M.; Schneider, S. Coupling of terminal iridium nitrido complexes Inorganic Chemistry Frontiers, (3): 469-477. 2016. 10.1039/c5qi00267b Abboud, J. L. M.; Alkorta, I.; Davalos, J. Z.; Koppel, I. A.; Koppel, I.; Lenoir, D.; Martinez, S.; Mishima, M. The Thermodynamic Stability of Adamantylideneadamantane and Its Proton- and Electron-Exchanges. Comparison with Simple Alkenes Bulletin of the Chemical Society of Japan, (89): 762-769. 2016. 10.1246/bcsj.20160026 Abdalrazaq, S. M.; Cabir, B.; Gumus, S.; Agirtas, M. S. Synthesis of metallophthalocyanines with four oxy-2,2-diphenylacetic acid substituents and their structural and electronic properties Heterocyclic Communications, (22): 275-280. 2016. 10.1515/hc-2016-0120 Abdelmoulahi, H.; Ghalla, H.; Nasr, S.; Bahri, M.; Bellissent-Funel, M. C. Hydrogen-bond network in liquid ethylene glycol as studied by neutron scattering and DFT calculations Journal of Molecular Liquids, (220): 527-539. 2016. 10.1016/j.molliq.2016.04.111 Abdelmoulahi, H.; Ghalla, H.; Nasr, S.; Darpentigny, J.; Bellissent-Funel, M. C. Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations Journal of Chemical Physics, (145) 2016. 10.1063/1.4963915 Abdullah, H. Y. Theoretical study of the binding energy of some gases on Al-doped carbon nanotube Results in Physics, (6): 1146-1151. 2016. 10.1016/j.rinp.2016.11.053 Abdulsattar, M. A. Electronic and spectroscopic properties of Ge nanocrystals using diamondoid structures: A density functional theory study International Journal of Modern Physics B, (30) 2016. 10.1142/s0217979216500582 Abdulsattar, M. A.; Abduljalil, H. M.; Al-Aaraji, N. Spectroscopic Properties of AlSb Nanocrystals Using Diamondoid Structures: A Density Functional Theory Study Nanomaterials and Nanotechnology, (6) 2016. 10.5772/62197 Abelard, J.; Wilmsmeyer, A. R.; Edwards, A. C.; Gordon, W. O.; Durke, E. M.; Karwacki, C. J.; Troya, D.; Morris, J. R. Adsorption of Substituted Benzene Derivatives on Silica: Effects of Electron Withdrawing and Donating Groups Journal of Physical Chemistry C, (120): 13024-13031. 2016. 10.1021/acs.jpcc.6b02028 Ablat, H.; Povey, I.; O'Kane, R.; Cahill, S.; Elliott, S. D. The role of local chemical hardness and van der Waals interactions in the anionic polymerization of alkyl cyanoacrylates Polymer Chemistry, (7): 3236-3243. 2016. 10.1039/c6py00201c Aboelnaga, A.; Hagar, M.; Soliman, S. M. Ultrasonic Synthesis, Molecular Structure and Mechanistic Study of 1,3-Dipolar Cycloaddition Reaction of 1- Alkynylpyridinium-3-olate and Acetylene Derivatives Molecules, (21) 2016. 10.3390/molecules21070848 Abroshan, H.; Dhumal, N. R.; Shim, Y.; Kim, H. J. Theoretical study of interactions of a Li+(CF3SO2)(2)N- ion pair with CR3(OCR2CR2)(n)OCR3 (R = H or F) Physical Chemistry Chemical Physics, (18): 6754-6762. 2016. 10.1039/c6cp00139d Acosta-Silva, C.; Bertran, J.; Branchadell, V.; Oliva, A. Theoretical Insights on the Mechanism of the GTP Hydrolysis Catalyzed by the Elongation Factor Tu (EF-Tu) Journal of Physical Chemistry B, (120): 89-101. 2016. 10.1021/acs.jpcb.5b10145 Adasme-Carreno, F.; Munoz-Gutierrez, C.; Alzate-Morales, J. H. Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect RSC Advances, (6): 61837-61847. 2016. 10.1039/c6ra14837a Adeowo, F. Y.; Honarparvar, B.; Skelton, A. A. The interaction of NOTA as a bifunctional chelator with competitive alkali metal ions: a DFT study RSC Advances, (6): 79485-79496. 2016. 10.1039/c6ra20203a Adhikari, S.; Palepu, N. R.; Sutradhar, D.; Shepherd, S. L.; Phillips, R. M.; Kaminsky, W.; Chandra, A. K.; Kollipara, M. R. Neutral and cationic half-sandwich arene ruthenium, Cp*Rh and Cp*Ir oximato and oxime complexes: Synthesis, structural, DFT and biological studies Journal of Organometallic Chemistry, (820): 70-81. 2016. 10.1016/j.jorganchem.2016.08.004 Adhikari, S.; Sutradhar, D.; Shepherd, S. L.; Phillips, R. M.; Chandra, A. K.; Rao, K. M. Synthesis, structural, DFT calculations and biological studies of rhodium and iridium complexes containing azine Schiff- base ligands Polyhedron, (117): 404-414. 2016. 10.1016/j.poly.2016.06.001 Adjieufack, A. I.; Ndassa, I. M.; Mbadcam, J. K.; Rios-Gutierrez, M.; Domingo, L. R. Understanding the reaction mechanism of the Lewis acid (MgBr2)-catalysed 3+2 cycloaddition reaction between C- methoxycarbonyl nitrone and 2-propen-1-ol: a DFT study Theoretical Chemistry Accounts, (136) 2016. 10.1007/s00214-016-2028-0 Afzal, S. M.; Razvi, M. A. N.; Khan, S. A.; Osman, O. I.; Bakry, A. H.; Asiri, A. M. Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies PLoS One, (11) 2016. 10.1371/journal.pone.0161613 Agou, T.; Yanagisawa, T.; Sasamori, T.; Tokitoh, N. Synthesis and Structure of an Iron-Bromoalumanyl Complex with a Tri-Coordinated Aluminum Center Bulletin of the Chemical Society of Japan, (89): 1184-1186. 2016. 10.1246/bcsj.20160151 Agrawal, M.; Deval, V.; Gupta, A.; Sangala, B. R.; Prabhu, S. S. Evaluation of structure-reactivity descriptors and biological activity spectra of 4-(6-methoxy-2-naphthyl)-2-butanone using spectroscopic techniques Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (167): 142-156. 2016. 10.1016/j.saa.2016.04.053 Ahmadinejad, N.; Tahan, A.; Tari, M. T. Chemical structure and intra-molecular effects on NMR-NQR tensors of harmine and harmaline alkaloids Russian Journal of Physical Chemistry A, (90): 417-419. 2016. 10.1134/s0036024416020205 Ajitha, M. J.; Huang, K. W.; Kwak, J.; Kim, H. J.; Chang, S.; Jung, Y. A potential role of a substrate as a base for the deprotonation pathway in Rh-catalysed C-H amination of heteroarenes: DFT insights Dalton Transactions, (45): 7980-7985. 2016. 10.1039/c6dt00686h Akaberi, T.; Shiri, A.; Sheikhi-Mohammareh, S. Synthesis of new derivatives of pyridazino 6,1-c pyrimido 5,4-e 1,2,4 triazine; a novel heterocyclic system Journal of Chemical Research: 44-46. 2016. 10.3184/174751916x14497690510968 Akilandeswari, P. E.; Gayathri, B.; Panneerselvam, M.; Jaccob, M.; Kamil, M. G. M.; Kumar, R. Acoustical and quantum computational investigations on the stacking phenomenon of aqueous norfloxacin antibiotic Journal of Molecular Liquids, (221): 1133-1139. 2016. 10.1016/j.molliq.2016.06.090 Akin, S. T.; Zamudio-Bayer, V.; Duanmu, K.; Leistner, G.; Hirsch, K.; Bulow, C.; Lawicki, A.; Terasaki, A.; von Issendorff, B.; Truhlar, D. G.; Lau, J. T.; Duncan, M. A. Size-Dependent Ligand Quenching of Ferromagnetism in Co-3(benzene)(n)(+) Clusters Studied with X-ray Magnetic Circular Dichroism Spectroscopy Journal of Physical Chemistry Letters, (7): 4568-4575. 2016. 10.1021/acs.jpclett.6b01839 Akman, F. Spectroscopic investigation, HOMO-LUMO energies, natural bond orbital (NBO) analysis and thermodynamic properties of two-armed macroinitiator containing coumarin with DFT quantum chemical calculations Canadian Journal of Physics, (94): 583-593. 2016. 10.1139/cjp-2016-0041 Aksakal, F.; Shvets, N.; Khairullina, V.; Dimoglo, A. Structural and Electronic Factors Influencing the Selective Inhibition of COX-2 Mini-Reviews in Medicinal Chemistry, (16): 579-594. 2016. 10.2174/1389557515666151016124503 Aksamentova, T. N.; Chipanina, N. N.; Grebneva, E. A.; Timofeeva, E. N.; Bolgova, Y. I.; Trofimova, O. M. DFT study of the 1-aryl-1-fluoro-5-methylquasisilatrane stereoisomers. NBO and QTAIM analysis Computational and Theoretical Chemistry, (1091): 78-84. 2016. 10.1016/j.comptc.2016.07.014 Al-Alshaikh, M. A.; Mary, Y. S.; Panicker, C. Y.; Attia, M. I.; El-Emam, A. A.; Van Alsenoy, C. Spectroscopic investigations and molecular docking study of 3-(1H-imidazol-1(-)yl)-1-phenylpropan-1-one, a potential precursor to bioactive agents Journal of Molecular Structure, (1109): 131-138. 2016. 10.1016/j.molstruc.2015.12.075 Alam, M.; Alam, M. J.; Nami, S. A. A.; Lee, D. U.; Azam, M.; Ahmad, S. Computational and anti-tumor studies of 7a-Aza-B-homostigmast-5-eno 7a, 7-d tetrazole-3 beta-yl chloride Journal of Molecular Structure, (1108): 411-426. 2016. 10.1016/j.molstruc.2015.12.030 Alam, M.; Lee, D. U. Synthesis, spectroscopic and computational studies of 2-(thiophen-2-yl)-2,3-dihydro-1H-perimidine: An enzymes inhibition study Computational Biology and Chemistry, (64): 185-201. 2016. 10.1016/j.compbiolchem.2016.06.006 Al-Ansari, I. A. Z. Physicochemical Properties of Derivatives of N, N-Dimethylamino-cyclic-chalcones: Experimental and Theoretical Study Chemistryselect, (1): 2935-2944. 2016. 10.1002/slct.201600458 Alcaide, B.; Almendros, P.; Aragoncillo, C.; Gomez-Campillos, G.; Quiros, M. T.; Soriano, E. Tunable Metal-Catalyzed Heterocyclization Reactions of Allenic Amino Alcohols: An Experimental and Theoretical Study Journal of Organic Chemistry, (81): 7362-7372. 2016. 10.1021/acs.joc.6b00934 Alcalde, R.; Atilhan, M.; Trenzado, J. L.; Aparicio, S. Physicochemical Insights on Alkylcarbonate-Alkanol Solutions Journal of Physical Chemistry B,
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