NBO 2015 – 2008 References Compiled by Ariel Andrea on 8/31/2018

NBO 2015 – 2008 References Compiled by Ariel Andrea on 8/31/2018

NBO 2015 – 2008 references Compiled by Ariel Andrea on 8/31/2018 Abbat, S.; Dhaked, D.; Arfeen, M.; Bharatam, P. V. Mechanism of the Paal-Knorr reaction: the importance of water mediated hemialcohol pathway RSC Advances, (5): 88353-88366. 2015. 10.1039/c5ra16246g Abdel-Azeim, S.; Jedidi, A.; Eppinger, J.; Cavallo, L. Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme Chemical Science, (6): 5643-5651. 2015. 10.1039/c5sc01693b Abdel-Ghani, N. T.; Mansour, A. M.; El-Ghar, M. F. A.; El-Borady, O. M.; Shorafa, H. Co(II), Ni(II) and Cu(II) complexes of azo-aminopyrazole ligand: Spectroscopic, crystal structure and quantum chemical calculations Inorganica Chimica Acta, (435): 187-193. 2015. 10.1016/j.ica.2015.06.021 Abdulsattar, M. A. Molecular approach to hexagonal and cubic diamond nanocrystals Carbon Letters, (16): 192-197. 2015. 10.5714/cl.2015.16.3.192 Abdulsattar, M. A.; Almaroof, S. M. Electronic and spectroscopic properties of GeC superlattice nanocrystals: A first-principle study using diamondoid structures Superlattices and Microstructures, (79): 63-71. 2015. 10.1016/j.spmi.2014.12.011 Abedini, M.; Izadyar, M.; Nakhaipour, A. Different Aspects of Single Wall Carbon Nanotube Functionalization by Aniline Adsorption; Quantum Mechanics/Molecular Mechanics Study Journal of Nano Research, (32): 1-U21. 2015. 10.4028/www.scientific.net/JNanoR.32.1 Abyar, F.; Farrokhpour, H.; Tabrizchi, M. Gas phase ionization energies of some important unsaturated steroids Structural Chemistry, (26): 71-86. 2015. 10.1007/s11224-014-0469-4 Adhikari, D. A computational study to unravel the selectivity in an iron-catalysed 3+2 cycloaddition of aziridine and heterocumulenes RSC Advances, (5): 95379-95384. 2015. 10.1039/c5ra19407e Adhikary, J.; Datta, A.; Dasgupta, S.; Chakraborty, A.; Menendez, M. I.; Chattopadhyay, T. Development of an efficient magnetically separable nanocatalyst: theoretical approach on the role of the ligand backbone on epoxidation capability RSC Advances, (5): 92634-92647. 2015. 10.1039/c5ra17484h Adrover, M.; Howes, B. D.; Iannuzzi, C.; Smulevich, G.; Pastore, A. Anatomy of an iron-sulfur cluster scaffold protein: Understanding the determinants of 2Fe-2S cluster stability on IscU Biochimica Et Biophysica Acta-Molecular Cell Research, (1853): 1448-1456. 2015. 10.1016/j.bbamcr.2014.10.023 Afaneh, A. T.; Schreckenbach, G. Fluorescence Enhancement/Quenching Based on Metal Orbital Control: Computational Studies of a 6-Thienyllumazine- Based Mercury Sensor Journal of Physical Chemistry A, (119): 8106-8116. 2015. 10.1021/acs.jpca.5b04691 Aggarwal, K.; Khurana, J. M. X-ray diffraction, spectroscopic characterization and quantum chemical calculations by DFT and HF of novel 2-hydroxy- 12-(4-hydroxypheny1)-9, 9-dimethyl-9,10-dihydro-8H-benzo a xanthen-11(12H)-one Journal of Molecular Structure, (1079): 21-34. 2015. 10.1016/j.molstruc.2014.09.020 Ahmadi, A. A.; Fattahi, A. Influence of a beta-OH substituent on S(N)2 reactions of fluoroethane: Intramolecular hydrogen bonding catalysis or inhibition? A theoretical study Computational and Theoretical Chemistry, (1067): 71-83. 2015. 10.1016/j.comptc.2015.05.021 Ahmadinejad, N.; Tahan, A. The comparison of NMR tensors and NQR frequencies of hallucinogenic Harmine compound in the gas phase Russian Journal of Physical Chemistry B, (9): 19-21. 2015. 10.1134/s1990793115010029 Akbari, A.; Golzadeh, B.; Arshadi, S.; Kassaee, M. Z. A quest for stable 2,5-bis(halobora)cyclopentenylidene and its Si, Ge, Sn and Pb analogs at theoretical levels RSC Advances, (5): 43319-43327. 2015. 10.1039/c5ra04911c Akher, F. B.; Ebrahimi, A. pi-Stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate Journal of Molecular Graphics & Modelling, (61): 115-122. 2015. 10.1016/j.jmgm.2015.06.013 Akhtari, K.; Hassanzadeh, K.; Fakhraei, B.; Fakhraei, N.; Hassanzadeh, H.; Akhtari, G.; Zarei, S. A.; Hassanzadeh, K. Mechanisms of the hydroxyl and superoxide anion radical scavenging activity and protective effect on lipid peroxidation of thymoquinone: a DFT study Monatshefte fur Chemie, (146): 601-611. 2015. 10.1007/s00706-014-1341-3 Akilandeswari, L.; Prathipa, C. Competitive and Cooperative Torquoselectivity in the thermal ring opening of cyclobutene: A density functional insight Journal of Chemical Sciences, (127): 1505-1511. 2015. 10.1007/s12039-015-0936-5 Aksakal, F.; Shvets, N.; Dimoglo, A. The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand- receptor interactions Journal of Molecular Graphics & Modelling, (60): 79-88. 2015. 10.1016/j.jmgm.2015.06.006 Alabugin, I. V.; Bresch, S.; Gomes, G. D. Orbital hybridization: a key electronic factor in control of structure and reactivity Journal of Physical Organic Chemistry, (28): 147-162. 2015. 10.1002/poc.3382 Alagona, G.; Ghio, C. Rhodium-Catalyzed Hydroformylation of Ketal-Masked beta-Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic beta-Elimination Derivative Journal of Physical Chemistry A, (119): 5117-5133. 2015. 10.1021/jp508294z Alam, M. J.; Ahmad, S. FTIR, FT-Raman, UV-Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 961-978. 2015. 10.1016/j.saa.2014.09.119 Alaniz, V.; Rocha-Rinza, T.; Cuevas, G. Assessment of Hydrophobic Interactions and Their Contributions Through the Analysis of the Methane Dimer Journal of Computational Chemistry, (36): 361-375. 2015. 10.1002/jcc.23798 Alauddin, M.; Gloaguen, E.; Brenner, V.; Tardivel, B.; Mons, M.; Zehnacker-Rentien, A.; Declerck, V.; Aitken, D. J. Intrinsic Folding Proclivities in Cyclic -Peptide Building Blocks: Configuration and Heteroatom Effects Analyzed by Conformer-Selective Spectroscopy and Quantum Chemistry Chemistry-a European Journal, (21): 16479-16493. 2015. 10.1002/chem.201501794 Albrecht, L.; Boyd, R. J. Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehyde Computational and Theoretical Chemistry, (1053): 328-336. 2015. 10.1016/j.comptc.2014.08.022 Albury, R. M.; Pruitt, C. J. M.; Hester, T. H.; Goebbert, D. J. Fragmentation of Cr(NO3)(4)(-): Metal Oxidation upon O circle- Abstraction Journal of Physical Chemistry A, (119): 11471-11478. 2015. 10.1021/acs.jpca.5b08841 Alcaide, B.; Almendros, P.; Carrascosa, R.; Casarrubios, L.; Soriano, E. A Versatile Synthesis of beta-Lactam-Fused Oxacycles through the Palladium-Catalyzed Chemo-, Regio-, and Diastereoselective Cyclization of Allenic Diols Chemistry-a European Journal, (21): 2200-2213. 2015. 10.1002/chem.201405181 Aleksic, J.; Stojanovic, M.; Baranac-Stojanovic, M. Origin of Fluorine/Sulfur Gauche Effect of beta-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion Journal of Organic Chemistry, (80): 10197-10207. 2015. 10.1021/acs.joc.5b01779 Alen, S.; Sajan, D.; Joseph, L.; Chaitanya, K.; Shettigar, V.; Jothy, V. B. Synthesis, growth, vibrational spectral investigations and structure-property relationship of an organic NLO crystal: 3,4-Dimethoxy chalcone Chemical Physics Letters, (636): 208-215. 2015. 10.1016/j.cplett.2015.07.030 Alen, S.; Sajan, D.; Sabu, K. J.; Sundius, T.; Chaitanya, K.; Blockhuys, F.; Jothy, V. B. Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6- trimethoxyphenyl)pent-1-en-3-one Vibrational Spectroscopy, (79): 1-10. 2015. 10.1016/j.vibspec.2015.04.002 Alen, S.; Sajan, D.; Umadevi, T.; Nemec, I.; Baburaj, M. S.; Jothy, V. B.; Joy, B. H. S. Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: A vibrational spectroscopic study Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (135): 720-731. 2015. 10.1016/j.saa.2014.07.043 Alfonso, M.; Ferao, A. E.; Tarraga, A.; Molina, P. Electrochemical and Fluorescent Ferrocene-Imidazole-Based Dyads as Ion-Pair Receptors for Divalent Metal Cations and Oxoanions Inorganic Chemistry, (54): 7461-7473. 2015. 10.1021/acs.inorgchem.5b01071 Ali, M. M.; George, G.; Ramalingam, S.; Periandy, S.; Gokulakrishnan, V. Vibrational FT-IR, FT-Raman analysis, NMR and mass - Spectroscopic investigation on 3,6-Dimethylphenanthrene using computational calculation Journal of Molecular Structure, (1099): 463-481. 2015. 10.1016/j.molstruc.2015.05.066 Alisir, S. H.; Demir, S.; Sariboga, B.; Buyukgungor, O. A disparate 3-D silver(I) coordination polymer of pyridine-3,5-dicarboxylate and pyrimidine with strong intermetallic interactions: X-ray crystallography, photoluminescence and antimicrobial activity Journal of Coordination Chemistry, (68): 155-168. 2015. 10.1080/00958972.2014.978307 Alkorta, I.; Elguero, J.; Del Bene, J. E. Exploring the PX3:NCH and PX3:NH3 potential surfaces, with X = F, Cl, and Br Chemical Physics Letters, (641): 84-89. 2015. 10.1016/j.cplett.2015.10.050 Alkorta, I.; Elguero, J.; Grabowski, S. J. Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems Physical Chemistry Chemical Physics, (17): 3261-3272. 2015. 10.1039/c4cp04840g Alkorta, I.; Elguero, J.; Mo, O.; Yanez, M.; Del Bene, J. E. Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds Physical Chemistry Chemical Physics, (17): 2259-2267. 2015. 10.1039/c4cp04574b Allehyani, B. H.; Elroby, S. A.; Aziz, S. G.; Hilal, R. H. Electronic structure of alloxan and

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