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NBO Applications, 2020 NBO Bibliography 2020 2531 publications – Revised and compiled by Ariel Andrea on Aug. 9, 2021 Aarabi, M.; Gholami, S.; Grabowski, S. J. S-H ... O and O-H ... O Hydrogen Bonds-Comparison of Dimers of Thiocarboxylic and Carboxylic Acids Chemphyschem, (21): 1653-1664 2020. 10.1002/cphc.202000131 Aarthi, K. V.; Rajagopal, H.; Muthu, S.; Jayanthi, V.; Girija, R. Quantum chemical calculations, spectroscopic investigation and molecular docking analysis of 4-chloro- N-methylpyridine-2-carboxamide Journal of Molecular Structure, (1210) 2020. 10.1016/j.molstruc.2020.128053 Abad, N.; Lgaz, H.; Atioglu, Z.; Akkurt, M.; Mague, J. T.; Ali, I. H.; Chung, I. M.; Salghi, R.; Essassi, E.; Ramli, Y. Synthesis, crystal structure, hirshfeld surface analysis, DFT computations and molecular dynamics study of 2-(benzyloxy)-3-phenylquinoxaline Journal of Molecular Structure, (1221) 2020. 10.1016/j.molstruc.2020.128727 Abbenseth, J.; Wtjen, F.; Finger, M.; Schneider, S. The Metaphosphite (PO2-) Anion as a Ligand Angewandte Chemie-International Edition, (59): 23574-23578 2020. 10.1002/anie.202011750 Abbenseth, J.; Goicoechea, J. M. Recent developments in the chemistry of non-trigonal pnictogen pincer compounds: from bonding to catalysis Chemical Science, (11): 9728-9740 2020. 10.1039/d0sc03819a Abbenseth, J.; Schneider, S. A Terminal Chlorophosphinidene Complex Zeitschrift Fur Anorganische Und Allgemeine Chemie, (646): 565-569 2020. 10.1002/zaac.202000010 Abbiche, K.; Acharjee, N.; Salah, M.; Hilali, M.; Laknifli, A.; Komiha, N.; Marakchi, K. Unveiling the mechanism and selectivity of 3+2 cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis Journal of Molecular Modeling, (26) 2020. 10.1007/s00894-020-04547-6 Abbiche, K.; Mohammad-Salim, H.; Salah, M.; Mazoir, N.; Zeroual, A.; El Abdallaoui, H. E.; El Hammadi, A.; Hilali, M.; Abdallah, H. H.; Hochlaf, M. Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane Theoretical Chemistry Accounts, (139) 2020. 10.1007/s00214-020-02662-4 Abd El-Mageed, H. R.; Mustafa, F. M.; Abdel-Latif, M. K. The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study Structural Chemistry, (31): 781-793 2020. 10.1007/s11224-019-01462-2 Abdel-Bary, A. S.; Tolan, D. A.; Nassar, M. Y.; Taketsugu, T.; El-Nahas, A. M. Chitosan, magnetite, silicon dioxide, and graphene oxide nanocomposites: Synthesis, characterization, efficiency as cisplatin drug delivery, and DFT calculations International Journal of Biological Macromolecules, (154): 621-633 2020. 10.1016/j.ijbiomac.2020.03.106 Abdel-Latif, M. K.; Abd El-Mageed, H. R.; Mohamed, H. S.; Mustafa, F. M. Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD-DFT calculations and molecular dynamics simulations Journal of Molecular Structure, (1200) 2020. 10.1016/j.molstruc.2019.127056 Abdel-Rahman, L. H.; Abu-Dief, A. M.; Moustafa, H.; Abdel-Mawgoud, A. A. H. Design and nonlinear optical properties (NLO) using DFT approach of new Cr(III), VO(II), and Ni(II) chelates incorporating tri-dentate imine ligand for DNA interaction, antimicrobial, anticancer activities and molecular docking studies Arabian Journal of Chemistry, (13): 649-670 2020. 10.1016/j.arabjc.2017.07.007 Abdel-Rahman, M. A.; Shibl, M. F.; El-Demerdash, S. H.; El-Nahas, A. M. Simulated kinetics of the atmospheric removal of aniline during daytime Chemosphere, (255) 2020. 10.1016/j.chemosphere.2020.127031 Abdel-Rahman, L. H.; Adam, M. S.; Abu-Dief, A. M.; Ahmed, H. E. S.; Nafady, A. Non-Linear Optical Property and Biological Assays of Therapeutic Potentials Under In Vitro Conditions of Pd(II), Ag(I) and Cu(II) Complexes of 5-Diethyl amino-2-({2- (2-hydroxy-Benzylidene)-amino -phenylimino}- methyl)-phenol Molecules, (25) 2020. 10.3390/molecules25215089 Abdeveiszadeh, Z.; Noorizadeh, S. Theoretical investigation on the structure and stability of some neutral noble gas compounds containing Xe-Xe bond International Journal of Quantum Chemistry, (120) 2020. 10.1002/qua.26185 Abdi, N.; Seif, A.; Azizi, K.; Goodarzi, M.; Rashidi, A. Insight into 1:1 complexes of H2O with NF3 and CF2Cl2: a quantum chemical approach Journal of Chemical Sciences, (132) 2020. 10.1007/s12039-020-1753-z Abdolahi, N.; Javan, M. B.; Katin, K. P.; Soltani, A.; Shojaee, S.; Kaveh, S. The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation Structural Chemistry, (31): 1959-1967 2020. 10.1007/s11224-020-01557-1 Abdulsattar, M. A.; Hussein, M. T.; Fayad, T. A. Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study Optik, (202) 2020. 10.1016/j.ijleo.2019.163674 Abella, L.; Philips, A.; Autschbach, J. The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free Ion in Nuclear Magnetic Resonance Experiments Journal of Physical Chemistry Letters, (11): 843-850 2020. 10.1021/acs.jpclett.9b03432 Abu-Saleh, A. A. A.; Sharma, S.; Yadav, A.; Poirier, R. A. Role of Asp190 in the Phosphorylation of the Antibiotic Kanamycin Catalyzed by the Aminoglycoside Phosphotransferase Enzyme: A Combined QM:QM and MD Study Journal of Physical Chemistry B, (124): 3494-3504 2020. 10.1021/acs.jpcb.0c01604 Acharjee, N.; Banerji, A. A molecular electron density theory study to understand the interplay of theory and experiment in nitrone-enone cycloaddition Journal of Chemical Sciences, (132) 2020. 10.1007/s12039-020-01766-5 Acharjee, N. Understanding the regio- and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory Journal of the Serbian Chemical Society, (85): 765-779 2020. 10.2298/jsc190914136a Acharjee, N. Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective Structural Chemistry, (31): 2147-2160 2020. 10.1007/s11224-020-01569-x Acosta-Silva, C.; Bertran, J.; Branchadell, V.; Oliva, A. Catalytic Effect of Electric Fields on the Kemp Elimination Reactions with Neutral Bases Chemphyschem, (21): 2594-2604 2020. 10.1002/cphc.202000667 Acosta-Silva, C.; Bertran, J.; Branchadell, V.; Oliva, A. Kemp Elimination Reaction Catalyzed by Electric Fields Chemphyschem, (21): 295-306 2020. 10.1002/cphc.201901155 Adak, T.; Hoffmann, M.; Witzel, S.; Rudolph, M.; Dreuw, A.; Hashmi, A. S. K. Visible Light-Enabled sp(3)-C-H Functionalization with Chloro- and Bromoalkynes: Chemoselective Route to Vinylchlorides or Alkynes Chemistry-a European Journal, (26): 15573-15580 2020. 10.1002/chem.202001259 Adamow, A.; Szukalski, A.; Justyniarski, A.; Sznitko, L.; Mysliwiec, J. Light amplification in tunable multicolor liquid crystalline system Journal of Luminescence, (220) 2020. 10.1016/j.jlumin.2019.116903 Adeniyi, A. A.; Conradie, J. A theoretical investigation of the fragment interaction and nonlinear optical and electronic properties of tris(beta-diketonato)iron(III) complexes Structural Chemistry, (31): 215-232 2020. 10.1007/s11224-019-01388-9 Adjieufack, A. I.; Nana, C. N.; Ketcha-Mbadcam, J.; Ndassa, I. M.; Andres, J.; Oliva, M.; Safont, V. S. Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo 2.2.1 hept-5-en-2-yl Acetate Derivatives Acs Omega, (5): 22215-22225 2020. 10.1021/acsomega.0c02371 Adonin, S. A.; Bondarenko, M. A.; Novikov, A. S.; Plyusnin, P. E.; Korolkov, I. V.; Sokolov, M. N.; Fedin, V. P. Five new Sb(V) bromide complexes and their polybromide derivatives with pyridinium-type cations: Structures, thermal stability and features of halogen...halogen contacts in solid state Inorganica Chimica Acta, (502) 2020. 10.1016/j.ica.2019.119278 Afonin, A. V.; Vashchenko, A. V. Quantitative decomposition of resonance-assisted hydrogen bond energy in beta-diketones into resonance and hydrogen bonding (pi- and sigma-) components using molecular tailoring and function- based approaches Journal of Computational Chemistry, (41): 1285-1298 2020. 10.1002/jcc.26175 Afonso, M. A. S.; Cormanich, R. A. The preferred geometry of hydroperoxides is the result of an interplay between electrostatic and hyperconjugative effects Physical Chemistry Chemical Physics, (22): 27173-27177 2020. 10.1039/d0cp04688d Aghmasheh, S.; Abedi, A. A DFT Investigation on Two Proposed Anticancer Platinum(IV) Drugs Russian Journal of Physical Chemistry A, (94): 1408-1414 2020. 10.1134/s0036024420070031 Agren, S.; Chaabene, M.; Allouche, A. R.; Ben Chaabane, R.; Lahcinie, M.; Baouab, M. H. V. Blue Highly Fluorescent Boranil Derived From Anil Ligand: Synthesis, Characterization, Experimental and Theoretical Evaluation of Solvent Effect on Structures and Photophysical Properties Applied Organometallic Chemistry, (34) 2020. 10.1002/aoc.5764 Aguiar, A. S. N.; Queiroz, J. E.; Firmino, P. P.; Vaz, W. F.; Camargo, A. J.; de Aquino, G. L. B.; Napolitano, H. B.; Oliveira, S. S. Synthesis, characterization, and computational study of a new heteroaryl chalcone Journal of Molecular Modeling, (26) 2020. 10.1007/s00894-020-04506-1 Ahamed, J. I.; Priya, M.; Vinothkumar, R.; Sathyamoorthy, K.; MuraliManohar, P.; Liu, J. H.; Valan, M. F. A combined experimental and DFT computations study of novel (E)-3-(benzofuran-2-yl)-2-(thiophen-2- yl)acrylonitrile(TACNBNF): Insight into
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