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NBO Applications, 2019 NBO Bibliography 2019 2249 publications – Revised and compiled by Ariel Andrea on Aug. 9, 2021 Aarjane, M.; Slassi, S.; Tazi, B.; Maouloua, M.; Amine, A. Novel series of acridone-1,2,3-triazole derivatives: microwave-assisted synthesis, DFT study and antibacterial activities Journal of Chemical Sciences, (131) 2019. 10.1007/s12039-019-1653-2 Aayisha, S.; Devi, T. S. R.; Janani, S.; Muthu, S.; Raja, M.; Sevvanthi, S. DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on "4-chloro-N-(4,5- dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5 -amine": Alpha-2-imidazoline receptor agonist antihypertensive agent Journal of Molecular Structure, (1186): 468-481 2019. 10.1016/j.molstruc.2019.03.056 Aayisha, S.; Devi, T. S. R.; Janani, S.; Muthu, S.; Raja, M.; Sevvanthi, S.; Raajaraman, B. R. Vibrational and computational analysis for molecular structure properties of N-(2- (trifluoromethyl)phenyl)acetamide: Density functional theory approach Spectroscopy Letters, (52): 563-576 2019. 10.1080/00387010.2019.1678175 Abbaz, T.; Bendjeddou, A.; Villemin, D. MOLECULAR STRUCTURE, MULLIKEN AND HOMO-LUMO ANALYSIS OF 1,2,4-TRIAZOLO 3,4-B -1,3,4- THIADIAZINE BENZENESULFONAMIDE DERIVATIVES BASED ON DFT CALCULATIONS Indo American Journal of Pharmaceutical Sciences, (6): 2649-2659 2019. 10.5281/zenodo.2554051 Abbott, B. Z.; Hoobler, P. R.; Schaefer, H. F. Relatives of cyanomethylene: replacement of the divalent carbon by B-, N+, Al-, Si, P+, Ga-, Ge, and As+ Physical Chemistry Chemical Physics, (21): 26438-26452 2019. 10.1039/c9cp05777c Abd El Salam, H. A.; Zayed, E. M.; Zayed, M. A.; Nouman, M. Synthesis, Structural Characterization, Thermal Behaviour and Antimicrobial Activity of Copper, Cadmium and Zinc Chelates of Traizole-thiole Ligand in Comparison with Theoretical Molecular Orbital Calculations Egyptian Journal of Chemistry, (62): 145-163 2019. 10.21608/ejchem.2019.16723.2015 Abd El-Mageed, H. R.; Taha, M. Exploring the intermolecular interaction of serine and threonine dipeptides with gold nanoclusters and nanoparticles of different shapes and sizes by quantum mechanics and molecular simulations Journal of Molecular Liquids, (296) 2019. 10.1016/j.molliq.2019.111903 Abdel-Kader, N. S.; Abdel-Latif, S. A.; El-Ansary, A. L.; Sayed, A. G. Combined experimental, DFT theoretical calculations and biological activity of sulfaclozine azo dye with 1-hydroxy-2-naphthoic acid and its complexes with some metal ions New Journal of Chemistry, (43): 17466-17485 2019. 10.1039/c9nj04594e Abdeveiszadeh, Z.; Shakerzadeh, E.; Noorizadeh, S. Computational screening of carbon monoxide (CO) adsorption over neutral and charged Al-7 clusters Heliyon, (5) 2019. 10.1016/j.heliyon.2019.e01762 Abedi, M.; Levi, G.; Zederkof, D. B.; Henriksen, N. E.; Papai, M.; Moller, K. B. Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods Physical Chemistry Chemical Physics, (21): 4082-4095 2019. 10.1039/c8cp06567e Abousalem, A. S.; Ismail, M. A.; Fouda, A. S. A complementary experimental and in silico studies on the action of fluorophenyl-2,2 '-bichalcophenes as ecofriendly corrosion inhibitors and biocide agents Journal of Molecular Liquids, (276): 255-274 2019. 10.1016/j.molliq.2018.11.125 Abraham, C. S.; Muthu, S.; Prasana, J. C.; Armakovic, S.; Armakovic, S. J.; Rizwana, B. F.; Geoffrey, B.; David, R. H. A. Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (222) 2019. 10.1016/j.saa.2019.117188 Abyar, F.; Novak, I. Conformational analysis and electronic structure of folic acid: A theoretical study Journal of Molecular Liquids, (276): 819-825 2019. 10.1016/j.molliq.2018.12.053 Abzhanova, A.; Ivanova, L. V.; Wang, D. N.; Navale, T. S.; Abdelwahed, S. H.; Ivanov, M. V.; Lindeman, S.; Rathore, R.; Reid, S. A. Charge-transfer or excimeric state? Exploring the nature of the excited state in cofacially arrayed polyfluorene derivatives Journal of Photochemistry and Photobiology a-Chemistry, (374): 125-130 2019. 10.1016/j.jphotochem.2019.01.030 Acelas, N.; Florez, E.; Hadad, C.; Merino, G.; Restrepo, A. A Comprehensive Picture of the Structures, Energies, and Bonding in SO4(H2O)(n) (2-) n=1-6 Journal of Physical Chemistry A, (123): 8650-8656 2019. 10.1021/acs.jpca.9b07033 Adamczak, A. K.; Howard, W. A.; Wheeler, K. A. Enhanced nucleophilic substitution with coordinated 4,4 '-dichloro-2,2 '-bipyridine: X-ray structures of 4,4 '-dichloro-2,2 '-bipyridine (Bipy-Cl-2), cis-dichlorobis(4,4 '-dichloro-2,2 '-bipyridine)rhodium(III) hexafluorophosphate Rh (PF6), and tris(4,4 '-dichloro-2,2 '-bipyridine) ruthenium(II) hexafluorophosphate Ru (PF6)(2) Journal of Molecular Structure, (1184): 157-162 2019. 10.1016/j.molstruc.2019.01.088 Adeniyi, A. A.; Conradie, J. Influence of substituents on the reduction potential and pK(a) values of beta-diketones tautomers: A theoretical study Electrochimica Acta, (297): 947-960 2019. 10.1016/j.electacta.2018.12.030 Adeniyi, A. A.; Conradie, J. Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogs Future Medicinal Chemistry, (11): 1907-1928 2019. 10.4155/fmc-2018-0421 Adeniyi, A. A.; Conradie, J. Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds Journal of Molecular Modeling, (25) 2019. 10.1007/s00894-019-3946-2 Adilakshmi, A.; Kumar, M. D.; Jaccob, M.; Tamilmani, V. Theoretical Investigation of Steric Effect Influence on Reactivity of Substituted Butadienes with Bromocyclobutenone Journal of Chemical Information and Modeling, (59): 2231-2241 2019. 10.1021/acs.jcim.9b00177 Adonin, S. A.; Bondarenko, M. A.; Novikov, A. S.; Abramov, P. A.; Plyusnin, P. E.; Sokolov, M. N.; Fedin, V. P. Halogen bonding-assisted assembly of bromoantimonate(v) and polybromide-bromoantimonate-based frameworks Crystengcomm, (21): 850-856 2019. 10.1039/c8ce01944d Afonin, A. V.; Pavlov, D. V.; Vashchenko, A. V. Case study of 2-vinyloxypyridine: Quantitative assessment of the intramolecular C-H center dot center dot center dot N hydrogen bond energy and its contribution to the one-bond C-13-H-1 coupling constant Journal of Molecular Structure, (1176): 73-85 2019. 10.1016/j.molstruc.2018.08.050 Afrough, T.; Bakavoli, M.; Eshghi, H.; Tajabadi, J.; Mague, J. Regioselective synthesis of new 5H,10H-dipyrimido 2,1-b:4 ',5 '-d 1,3 thiazine: a combined experimental and computational study Journal of Sulfur Chemistry, (40): 265-276 2019. 10.1080/17415993.2019.1576685 Afshari, T.; Mohsennia, M. A molecular electron density theory study of Diels-Alder reaction between Danishefsky's diene and (2E)- 3-phenyl-2-(trifluoromethyl) acrylonitrile Journal of Physical Organic Chemistry, (32) 2019. 10.1002/poc.3937 Afshari, T.; Mohsennia, M. Effect of the Si, Al and B doping on the sensing behaviour of carbon nanotubes toward ethylene oxide: a computational study Molecular Simulation, (45): 1384-1394 2019. 10.1080/08927022.2019.1635693 Afzal, A.; Thayyil, M. S.; Shariq, M.; Mary, Y. S.; Resmi, K. S.; Thomas, R.; Islam, N.; Abinu, A. J. Anti-Cancerous Brucine and Colchicine: Experimental and Theoretical Characterization Chemistryselect, (4): 11441-11454 2019. 10.1002/slct.201902698 Aguilar, E. C.; Echeverria, G. A.; Piro, O. E.; Ulic, S. E.; Jios, J. L.; Tuttolomondo, M. E.; Molina, R. D. I.; Arena, M. E. Acyl thiourea derivatives: A study of crystallographic, bonding, biological and spectral properties Chemical Physics Letters, (715): 64-71 2019. 10.1016/j.cplett.2018.11.020 Aguilar-Galindo, F.; Tunon, A. M.; Fraile, A.; Aleman, J.; Diaz-Tendero, S. Role of intramolecular hydrogen bonds and electron withdrawing groups in the acidity of aldimines and ketimines: a density functional theory study Theoretical Chemistry Accounts, (138) 2019. 10.1007/s00214-019-2451-0 Ahmad, S.; Berry, E. A.; Boyle, C. H.; Hudson, C. G.; Ireland, O. W.; Thompson, E. A.; Buhl, M. Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study Journal of Molecular Modeling, (25) 2019. 10.1007/s00894-018-3915-1 Ahmad, S.; Georgieva, I.; Hanif, M.; Monim-ul-Mehboob, M.; Munir, S.; Sohail, A.; Isab, A. A. Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas Journal of Molecular Modeling, (25) 2019. 10.1007/s00894-019-3970-2 Ahmad, S.; Lockett, A.; Shuttleworth, T. A.; Miles-Hobbs, A. M.; Pringle, P. G.; Buhl, M. Palladium-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands revisited: a density functional theory study Physical Chemistry Chemical Physics, (21): 8543-8552 2019. 10.1039/c9cp01471c Ahmadi, S.; Dabbagh, H. A.; Ebrahimi, S.; Farrokhpour, H. Diastereomeric discrimination by achiral substances: the effect of diverse ions in the stability of amphi- ionophore cystine-based cyclopeptide stereoisomers Molecular Physics, (117): 557-566 2019. 10.1080/00268976.2018.1527408 Ahmadinejad, N.; Tari, M. T. Computational NQR-NBO Parameters and DFT Calculations of Ampicillin and Zwitterion (Monomer and Dimer Structures) Chemical Methodologies, (3): 55-66 2019. 10.22034/chemm.2018.136806.1064 Ahmed, A. A.; Domingo, L. R. Structure, Reactivity, Nonlinear Optical Properties and Vibrational Study of 5-Thioxo-1,4-thiazaolidin-3- one and 5-thioxo-1,4,2-thiazasilolidin-3-one (Silicon vs. Carbon).
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