NBO Bibliography 2021 2370 publications – Compiled by Ariel Andrea on January 7, 2022

Aal, S. A.; Alfuhaidi, A. K. Enhancement of hydrogen storage capacities of Co and Pt functionalized h-BN nanosheet: Theoretical study Vacuum, (183) 2021. 10.1016/j.vacuum.2020.109838 Aarabi, M.; Gholami, S.; Grabowski, S. J. Hydrogen and Lithium Bonds-Lewis Acid Units Possessing Multi-Center Covalent Bonds Molecules, (26) 2021. 10.3390/molecules26226939 Abbout, S.; Chebabe, D.; Zouarhi, M.; Rehioui, M.; Lakbaibi, Z.; Hajjaji, N. Ceratonia Siliqua L seeds extract as eco-friendly corrosion inhibitor for carbon steel in 1 M HCl: Characterization,

electrochemical, surface analysis, and theoretical studies Journal of Molecular Structure, (1240) 2021. 10.1016/j.molstruc.2021.130611 Abd El-Kareem, M. S. M.; El-desawy, M.; Rashad, A. M. FTIR and UV Spectroscopic Analysis of Sparfloxacin Combined with Theoretical Study Based on DFT Calculations Arab Journal of Nuclear Sciences and Applications, (54): 51-65 2021. 10.21608/ajnsa.2020.25609.1335 Abd El-Mageed, H. R.; Ibrahim, M. A. A. Elucidating the adsorption and detection of amphetamine drug by pure and doped Al12N12, and Al(12)P(12)nano-

cages, a DFT study Journal of Molecular Liquids, (326) 2021. 10.1016/j.molliq.2021.115297 Abdel-Kader, N. S.; Abdel-Latif, S. A.; El-Ansary, A. L.; Sayed, A. G. Spectroscopic studies, density functional theory calculations, non-linear optical properties, biological activity of 1-

hydroxy-4-((4-(N-(pyrimidin-2-yl)sulfamoyl)phenyl)diazenyl)-2-naphthoi c acid and its chelates with Nickel (II), Copper (II), Zinc (II) and Palladium (II) metal ions

Journal of Molecular Structure, (1223) 2021. 10.1016/j.molstruc.2020.129203 Abdel-Rahman, L. H.; Al-Farhan, B. S.; Al Zamil, N. O.; Noamaan, M. A.; Ahmed, H. E. S.; Adam, M. S. S. Synthesis, spectral characterization, DFT calculations, pharmacological studies, CT-DNA binding and molecular

docking of potential N, O-multidentate chelating ligand and its VO(II), Zn(II) and ZrO(II) chelates Bioorganic Chemistry, (114) 2021. 10.1016/j.bioorg.2021.105106 Abdel-Rahman, M. A.; El-Nahas, A. M.; Simmie, J. M.; Abdel-Azeim, S.; El-Demerdash, S. H.; El-Meligy, A. B.; Mahmoud, M. A. M. A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: methyl propanoate New Journal of Chemistry, (45): 19531-19541 2021. 10.1039/d1nj03636j Abdelsalam, H.; Saroka, V. A.; Atta, M. M.; Osman, W.; Zhang, Q. F. Tunable electro-optical properties of doped chiral graphene nanoribbons Chemical Physics, (544) 2021. 10.1016/j.chemphys.2021.111116 Abdelsalam, H.; Saroka, V. A.; Teleb, N. H.; Ali, M.; Osman, W.; Zhang, Q. Electronic and adsorption properties of extended chevron and cove-edged graphene nanoribbons Physica E-Low-Dimensional Systems & Nanostructures, (126) 2021. 10.1016/j.physe.2020.114438 Abdolahpur, S.; Bagheri, N.; Azami, S. M. Kinetic Energy Pressure and Relaxation Analysis of Intermolecular Interaction between Carbon Nanorings and Some

Molecules

Russian Journal of Physical Chemistry A, (95): 2609-2618 2021. 10.1134/s0036024421130021 Abdolalian, P.; Tizhoush, S. K.; Farshadfar, K.; Ariafard, A. The role of hypervalent iodine(iii) reagents in promoting alkoxylation of unactivated C(sp(3))-H bonds catalyzed by

palladium(ii) complexes Chemical Science, (12): 7185-7195 2021. 10.1039/d1sc01230d Abe, K.; Nakada, A.; Matsumoto, T.; Uchijyo, D.; Mori, H.; Chang, H. C. Functional Group-Directed Photochemical Reactions of Aromatic Alcohols, Amines, and Thiols Triggered by Excited-

State Hydrogen Detachment: Additive-free Oligomerization, Disulfidation, and C(sp(2))-H Carboxylation with CO2 Journal of Organic Chemistry, (86): 959-969 2021. 10.1021/acs.joc.0c02456 Abella, L.; Philips, A.; Autschbach, J. Ab initio molecular dynamics study of sodium NMR chemical shifts in the methylamine solution of Na+ 2.2.2

cryptand Na- Physical Chemistry Chemical Physics, (23): 339-346 2021. 10.1039/d0cp06012g Abo-Ayad, Z. A.; Zayed, M. A.; Noamaan, M. A. Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with

computational exploration hydrogen bonding analysis of TD-DFT calculations Journal of Molecular Modeling, (27) 2021. 10.1007/s00894-021-04945-4 Abramov, P. A.; Komarov, V. Y.; Pischur, D. A.; Sulyaeva, V. S.; Benassi, E.; Sokolov, M. N. Solvatomorphs of (Bu4N)(2) {Ag(N-2-py)}(2)Mo8O26 : structure, colouration and phase transition Crystengcomm, (23): 8527-8537 2021. 10.1039/d1ce01152a Abu-Odeh, M.; Bleher, K.; Britto, N. J.; Comba, P.; Gast, M.; Jaccob, M.; Kerscher, M.; Krieg, S.; Kurth, M. Pathways of the Extremely Reactive Iron(IV)-oxido complexes with Tetradentate Bispidine Ligands Chemistry-a European Journal, (27): 11377-11390 2021. 10.1002/chem.202101045 Abu-Youssef, M. A. M.; Bobaeda, Z. M.; Kassem, T. S.; Lees-Gayed, N. J.; Albering, J. H.; Salam, E.; Soliman, S. M. Synthesis, X-ray structure, Hirshfeld analysis and DFT studies of Ni(II) complexes with pyridine-type ligands and

monoanionic (SCN-, N-3(-) and NO3-) ligands Journal of Molecular Structure, (1236) 2021. 10.1016/j.molstruc.2021.130325 Abu-Youssef, M. A. M.; Langer, V.; Barakat, A.; Haukka, M.; Soliman, S. M. Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido

{M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-Benzoylpyridine Symmetry-Basel, (13) 2021. 10.3390/sym13112026 Abuelela, A. M.; Soliman, U. A.; El-hagali, G. A. M.; Zoghaib, W. M.; Mohamed, T. A. Synthetic routes and vibrational analysis of 5-(4-Chlorophenyl)-3H-pyrazol-3-one molecule: Raman, Infrared and

DFT calculations Journal of Molecular Structure, (1245) 2021. 10.1016/j.molstruc.2021.131036 Abuelelaa, A. M.; Bedair, M. A.; Zoghaib, W. M.; Wilson, L. D.; Mohameda, T. A. Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical

and quantum mechanical calculations Journal of Molecular Structure, (1230) 2021. 10.1016/j.molstruc.2020.129647 Abuelizz, H. A.; Soliman, S. M.; Ghabbour, H. A.; Marzouk, M.; Abdellatif, M. M.; Al-Salahi, R. DFT Calculation, Hirshfeld Analysis and X-Ray Crystal Structure of Some Synthesized N-alkylated(S-alkylated)- 1,2,4

triazolo 1,5-a quinazolines

Crystals, (11) 2021. 10.3390/cryst11101195 Acharjee, N.; Mohammad-Salim, H. A.; Chakraborty, M. Unveiling 3+2 cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and

norbornene: a molecular electron density theory perspective Theoretical Chemistry Accounts, (140) 2021. 10.1007/s00214-021-02811-3 Acharjee, N.; Mohammad-Salim, H. A.; Chakraborty, M.; Rao, M. P.; Ganesh, M. Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A

molecular electron density theory perspective Journal of Physical Organic Chemistry, (34) 2021. 10.1002/poc.4189 Acharjee, N.; Mondal, S. A molecular electron density theory study to understand the strain promoted 3+2 cycloaddition reaction of benzyl

azide and cyclooctyne Indian Journal of Chemistry Section a-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry, (60): 62-

71 2021. Acharya, D.; Ulman, K.; Narasimhan, S. Leveraging Polar Discontinuities to Tune the Binding of Methanol on BCN and Graphene-BN Lateral

Heterostructures Journal of Physical Chemistry C, (125): 15012-15024 2021. 10.1021/acs.jpcc.1c03142 Achinivu, E. C.; Mohan, M.; Choudhary, H.; Das, L.; Huang, K. X.; Magurudeniya, H. D.; Pidatala, V. R.; George, A.; Simmons, B. A.; Gladden, J. M. A predictive toolset for the identification of effective lignocellulosic pretreatment solvents: a case study of solvents

tailored for lignin extraction Green Chemistry, (23): 7269-7289 2021. 10.1039/d1gc01186c Adamczyk-Wozniak, A.; Gozdalik, J. T.; Kaczorowska, E.; Durka, K.; Wieczorek, D.; Zarzeczanska, D.; Sporzynski, A. (Trifluoromethoxy)Phenylboronic Acids: Structures, Properties, and Antibacterial Activity Molecules, (26) 2021. 10.3390/molecules26072007 Adeyemi, J. O.; Saibu, G. M.; Olasunkanmi, L. O.; Fadaka, A. O.; Meyer, M.; Sibuyi, N. R. S.; Onwudiwe, D. C.; Oyedeji, A. O. Synthesis, computational and biological studies of alkyltin(IV) N-methyl-N-hydroxyethyl dithiocarbamate complexes Heliyon, (7) 2021. 10.1016/j.heliyon.2021.e07693 Adhikari, M.; Joshi, N. K.; Joshi, H. C.; Mehata, M. S.; Mishra, H.; Pant, S. Revisiting the photochemistry 2,5-dihydroxy benzoic acid (gentisic acid): Solvent and pH effect Journal of Physical Organic Chemistry, (34) 2021. 10.1002/poc.4168 Adhikari, S.; Bhattacharjee, T.; Bhattacharjee, S.; Daniliuc, C. G.; Frontera, A.; Lopato, E. M.; Bernhard, S. Nickel(II) complexes based on dithiolate-polyamine binary ligand systems: crystal structures, hirshfeld surface

analysis, theoretical study, and catalytic activity study on photocatalytic hydrogen generation Dalton Transactions, (50): 5632-5643 2021. 10.1039/d1dt00352f Adhikary, S.; Dutta, S.; Mohakud, S. Antiferromagnetic spin ordering in two-dimensional honeycomb lattice of SiP3 Nanoscale Advances, (3): 2217-2221 2021. 10.1039/d1na00101a Adjieufack, A. I.; Ongagna, J. M.; Tchidjo, J. F. K.; Ndassa, I. M. Topological unraveling of the 3+2 cycloaddition (32CA) reaction between N-methylphenylnitrone and styrene

catalyzed by the chromium tricarbonyl complex using electron localization function and catastrophe theory

New Journal of Chemistry, (45): 20342-20351 2021. 10.1039/d1nj04121e Adole, V. A.; More, R. A.; Shinde, R. A.; Dhonnar, S. L.; Jagdale, B. S.; Shinde, S. G.; Patil, A. V.; Pawar, T. B. Spectroscopic (FTIR and UV), quantum Chemical, antifungal and antioxidant investigations of (E)-7-(4-

(trifluoromethyl)benzylidene)-1,2,6,7-tetrahydro-8H-indeno 5,4- b furan-8-one: A combined experimental and theoretical study

Vietnam Journal of Chemistry, (59): 689-700 2021. 10.1002/vjch.202100034 Afonin, A. V.; Semenov, V. A.; Vashchenko, A. V. Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark

calculations of 4-substituted pyridines Physical Chemistry Chemical Physics, (23): 24536-24540 2021. 10.1039/d1cp04143f Afrough, T.; Bakavoli, M.; Eshghi, H.; Beyzaei, H.; Moghaddam-Manesh, M. Synthesis, Characterization and In Vitro Antibacterial Evaluation of Novel 4-(1-(Pyrimidin-4-yl)Ethyl)-12H-Pyrimido 4

',5 ':5,6 1,4 Thiazino 2,3-b Quinoxaline Derivatives Polycyclic Aromatic Compounds, (41): 735-745 2021. 10.1080/10406638.2019.1614640 Afshari, T.; Mohsennia, M.; Sameti, M. R. A molecular electron density theory study of polar Diels-Alder reaction between 2,4-dimethyl-5-ethoxyoxazole and

ethyl 4,4,4-trifluorocrotonate Structural Chemistry, (32): 805-817 2021. 10.1007/s11224-020-01662-1 Afza, N.; Devi, P.; Verma, A. K.; Shukla, S.; Parveen, H.; Kumar, R.; Rai, S.; Bishnoi, A. Synthesis, Spectroscopic & DFT studies of Novel N-((1H-benzo d imidazol-1-yl) methyl)-N-(2-

(trifluoromethyl)phenyl)-4,5-dihydrothiazol-2-amine Indian Journal of Pure & Applied Physics, (59): 504-512 2021. Agarwal, N.; Verma, I.; Siddiqui, N.; Javed, S. Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular

docking studies Journal of Molecular Structure, (1245) 2021. 10.1016/j.molstruc.2021.131046 Agwupuye, J. A.; Louis, H.; Unimuke, T. O.; David, P.; Ubana, E. I.; Moshood, Y. L. Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the

interactions in methyl-substituted imidazolium-based ionic liquids Journal of Molecular Liquids, (337) 2021. 10.1016/j.molliq.2021.116458 Agwupuye, J. A.; Neji, P. A.; Louis, H.; Odey, J. O.; Unimuke, T. O.; Bisiong, E. A.; Eno, E. A.; Utsu, P. M.; Ntui, T. N. Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins

and selected emerging mycotoxins against wild-type androgen receptor Heliyon, (7) 2021. 10.1016/j.heliyon.2021.e07544 Ahmad, S.; Mahmood, T.; Ahmad, M.; Arshad, M. N.; Ullah, F.; Shafiq, M.; Aslam, S.; Asiri, A. M. Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone

derivatives Journal of Molecular Structure, (1230) 2021. 10.1016/j.molstruc.2020.129854 Ahmadi, A.; Kassaee, M. Z.; Ayoubi-Chianeh, M.; Fattahi, A. Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen

free radicals versus their precursors in the face of nanogold Journal of Physical Organic Chemistry, (34) 2021. 10.1002/poc.4126

Ahmadi, R.; Alivand, M. S.; Tehrani, N.; Ardjmand, M.; Rashidi, A.; Rafizadeh, M.; Seif, A.; Mollakazemi, F.; Noorpoor, Z.; Rudd, J. Preparation of fiber-like nanoporous carbon from jute thread waste for superior CO2 and H2S removal from natural

gas: Experimental and DFT study Chemical Engineering Journal, (415) 2021. 10.1016/j.cej.2021.129076 Ahmadzadeh, S.; Yoosefian, M.; Rezayi, M. Comprehensive experimental and theoretical investigations on chromium (III) trace detection in biological and

environmental samples using polymeric membrane sensor International Journal of Environmental Analytical Chemistry, (101): 1461-1476 2021.

10.1080/03067319.2019.1685664 Ahmed, M. N.; Madni, M.; Anjum, S.; Andleeb, S.; Hameed, S.; Khan, A. M.; Ashfaq, M.; Tahir, M. N.; Gil, D. M.; Frontera, A. Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of pi-stacking and sigma-hole

interactions Crystengcomm, (23): 3276-3287 2021. 10.1039/d1ce00256b Ahraminejad, M.; Ghiasi, R.; Mohtat, B.; Ahmadi, R. SUBSTITUENT EFFECT IN 2+4 DIELS-ALDER CYCLOADDITION REACTIONS OF ANTHRACENE WITH C2X2 (X = H, F, Cl,

Me): A COMPUTATIONAL INVESTIGATION Journal of Structural Chemistry, (62): 1551-1562 2021. 10.1134/s0022476621100097 Ahraminejad, M.; Ghiasi, R.; Mohtat, B.; Ahmadi, R. Computational investigation of the substituent effect in the 2+4 Diels-Alder cycloaddition reactions of HSi

equivalent to Si(para-C6H4X) with benzene Journal of the Chinese Chemical Society, (68): 806-816 2021. 10.1002/jccs.202000428 Ahsan, M.; Pindi, C.; Senapati, S. Hydrogen bonding catalysis by water in epoxide ring opening reaction Journal of Molecular Graphics & Modelling, (105) 2021. 10.1016/j.jmgm.2021.107894 Ahsin, A.; Ayub, K. Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear

optical response Materials Science in Semiconductor Processing, (134) 2021. 10.1016/j.mssp.2021.105986 Ahsin, A.; Shah, A. B.; Ayub, K. Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO

response; a DFT study Rsc Advances, (12): 365-377 2021. 10.1039/d1ra08192f Ahuja, M.; Das, S.; Sharma, P.; Kumar, A.; Srivastava, A.; Samanta, S. Facile access to furo 2 ',3 ':4,5 pyrido 3,2,1-jk carbazol-5-ones as blue emitters: photophysical, electrochemical,

thermal and DFT studies Journal of Molecular Structure, (1233) 2021. 10.1016/j.molstruc.2021.130044 Aichi, M.; Hafied, M.; Dibi, A. Theoretical Study of Pentavalent Halosiliconates: Structure and Charge Delocalization Journal of Structural Chemistry, (62): 824-834 2021. 10.1134/s0022476621060020 Akman, F. A comparative study based on molecular structure, spectroscopic, electronic, thermodynamic and NBO analysis of

some nitrogen-containing monomers

Polymer Bulletin, (78): 663-693 2021. 10.1007/s00289-020-03128-0 Al Mamun, M. A.; Rajbangshi, S.; Ghosh, S.; Richmond, M. G.; Kabir, S. E. Ligand coordination in Re-2(CO)(9)(NCMe) and H3Re3(CO)(11)(NCMe) by triphenylantimony: Reactivity studies and

Sb-Ph bond cleavage to give new antimony-containing di- and trirhenium complexes Journal of Organometallic Chemistry, (953) 2021. 10.1016/j.jorganchem.2021.122034 Al Sheakh, L.; Niemann, T.; Villinger, A.; Stange, P.; Zaitsau, D. H.; Strate, A.; Ludwig, R. Three in One: The Versatility of Hydrogen Bonding Interaction in Halide Salts with Hydroxy-Functionalized

Pyridinium Cations Chemphyschem, (22): 1850-1856 2021. 10.1002/cphc.202100424 Al-Ghulikah, H. A.; Al-Mutairi, A. A.; Hassan, H. M.; Emam, A. A.; Mary, Y. S.; Mary, Y. S.; Armakovic, S.; Armakovic, S. J. Reactivity properties and adsorption behavior of a triazole derivative - DFT and MD simulation studies Journal of Molecular Liquids, (341) 2021. 10.1016/j.molliq.2021.117439 Al-Majid, A. M.; Haukka, M.; Soliman, S. M.; Alamary, A. S.; Alshahrani, S.; Ali, M.; Islam, M. S.; Barakat, A. X-ray Crystal Structure and Hirshfeld Analysis of Gem-Aminals-Based Morpholine, Pyrrolidine, and Piperidine

Moieties Symmetry-Basel, (13) 2021. 10.3390/sym13010020 Al-Majid, A. M.; Soliman, S. M.; Ghabbour, H. A.; Ali, M.; Islam, M. S.; Shaik, M. R.; Barakat, A. Synthesis and X-ray crystal structure of unexpected novel thiazolidinone/1,3,4-thiadiazole heterocycle via S-

alkylation and Smiles rearrangement dual approaches Journal of Molecular Structure, (1234) 2021. 10.1016/j.molstruc.2021.130156 Al-Otaibi, J. S.; Mary, Y. S.; Mary, Y. S.; Yadav, R. Structural and reactivity studies of pravadoline -An ionic liquid, with reference to its wavefunction-relative

properties using DFT and MD simulation Journal of Molecular Structure, (1245) 2021. 10.1016/j.molstruc.2021.131074 Al-Zaqri, N.; Pooventhiran, T.; Alharthi, F. A.; Bhattacharyya, U.; Thomas, R. Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity

predictions of selpercatinib Journal of Molecular Liquids, (325) 2021. 10.1016/j.molliq.2020.114765 Al-Zaqri, N.; Pooventhiran, T.; Rao, D. J.; Alsalme, A.; Warad, I.; Thomas, R. Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of

multiple sclerosis medicine ozanimod Journal of Molecular Structure, (1227) 2021. 10.1016/j.molstruc.2020.129685 Alabugin, I. V.; Kuhn, L.; Krivoshchapov, N. V.; Mehaffy, P.; Medvedev, M. G. Anomeric effect, hyperconjugation and electrostatics: lessons from complexity in a classic stereoelectronic

phenomenon Chemical Society Reviews, (50): 10212-10252 2021. 10.1039/d1cs00564b Alabugin, I. V.; Kuhn, L.; Medvedev, M. G.; Krivoshchapov, N. V.; Vil, V. A.; Yaremenko, I. A.; Mehaffy, P.; Yarie, M.; Terent'ev, A. O.; Zolfigol, M. A. Stereoelectronic power of oxygen in control of chemical reactivity: the anomeric effect is not alone Chemical Society Reviews, (50): 10253-10345 2021. 10.1039/d1cs00386k Alam, M. W.; Farhan, M.; Souayeh, B.; Aamir, M.; Khan, M. S.

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Crystals, (11) 2021. 10.3390/cryst11091070 Alamo, D. C.; Cundari, T. R. DFT and TDDFT Study of the Reaction Pathway for Double Intramolecular C-H Activation and Functionalization by

Iron, Cobalt, and Nickel-Nitridyl Complexes Inorganic Chemistry, (60): 12299-12308 2021. 10.1021/acs.inorgchem.1c01507 Albargi, H.; Ammar, H. Y.; Badran, H. M.; Algadi, H.; Umar, A. p-CuO/n-ZnO Heterojunction Structure for the Selective Detection of Hydrogen Sulphide and Sulphur Dioxide Gases:

A Theoretical Approach Coatings, (11) 2021. 10.3390/coatings11101200 Alekseev, N. V. Quantum Chemical Investigation of Tin-Substituent Bonds in Tin(Ii) Organic Compounds Journal of Structural Chemistry, (62): 173-183 2021. 10.1134/s0022476621020013 Alghanmi, R. M.; Basha, M. T.; Soliman, S. M.; Alsaeedi, R. K. Synthesis, and spectroscopic, nanostructure, surface morphology, and density functional theory studies of new

charge-transfer complexes of amifampridine with pi-acceptors Journal of Molecular Liquids, (326) 2021. 10.1016/j.molliq.2020.115199 Alghanmi, R. M.; Basha, M. T.; Soliman, S. M.; Alsaeedi, R. K. New Charge Transfer Complexes of K+-Channel-Blocker Drug (Amifampridine; AMFP) for Sensitive Detection;

Solution Investigations and DFT Studies Molecules, (26) 2021. 10.3390/molecules26196037 Alharthi, F. A.; Al-Zaqri, N.; Alsalme, A.; Al-Taleb, A.; Pooventhiran, T.; Thomas, R.; Rao, D. J. Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe

acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations Journal of Molecular Liquids, (324) 2021. 10.1016/j.molliq.2020.115134 Ali, A.; Khalid, M.; Din, Z. U.; Asif, H. M.; Imran, M.; Tahir, M. N.; Ashfaq, M.; Rodrigues, E. Exploration of structural, electronic and third order nonlinear optical properties of crystalline chalcone systems:

Monoarylidene and unsymmetrical diarylidene cycloalkanones Journal of Molecular Structure, (1241) 2021. 10.1016/j.molstruc.2021.130685 Ali, A.; Khalid, M.; Tahir, M. N.; Imran, M.; Ashfaq, M.; Hussain, R.; Assiri, M. A.; Khan, I. Synthesis of Diaminopyrimidine Sulfonate Derivatives and Exploration of Their Structural and Quantum Chemical

Insights via SC-XRD and the DFT Approach Acs Omega, (6): 7047-7057 2021. 10.1021/acsomega.0c06323 Ali, A.; Kuznetsov, A.; Ashfaq, M.; Tahir, M. N.; Khalid, M.; Imran, M.; Irfan, A. Synthesis, single-crystal exploration, and theoretical insights of arylsulfonylated 2-amino-6-methylpyrimidin

derivatives Journal of Molecular Structure, (1243) 2021. 10.1016/j.molstruc.2021.130789 Ali, A.; Kuznetsov, A.; Khan, M. U.; Tahir, M. N.; Ashfaq, M.; Raza, A. R.; Muhammad, S. 2-Amino-6-methylpyridine based co-crystal salt formation using succinic acid: Single-crystal analysis and

computational exploration Journal of Molecular Structure, (1230) 2021. 10.1016/j.molstruc.2021.129893

Ali, B.; Khalid, M.; Asim, S.; Khan, M. U.; Iqbal, Z.; Hussain, A.; Hussain, R.; Ahmed, S.; Ali, A.; Hussain, A.; Imran, M.; Assiri, M. A.; Rehman, M. F. U.; Wang, C. X.; Lu, C. R. Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole

Compounds Molecules, (26) 2021. 10.3390/molecules26092760 Alipour, M.; Dorosti, N.; Kubicki, M. Sonication-assisted synthesis of a strawberry-like nano-structure triphenyltin(IV) adduct as precursor for

preparation of nano-sized SnP2O7 : Crystal structure and DFT calculations Journal of Molecular Structure, (1230) 2021. 10.1016/j.molstruc.2020.129630 Alirezapour, F.; Khanmohammadi, A. Theoretical study on the interaction of phenylalaninal with group IA (Li+, Na+, K+) and IIA (Be2+, Mg2+, Ca2+)

metal cations Journal of the Chinese Chemical Society, (68): 1002-1012 2021. 10.1002/jccs.202000383 Alkorta, I.; Elguero, J.; Del Bene, J. E. 1,2-Dihydro-1,3,2-diazaborinine tautomer as an electron-pair donor in hydrogen-bonded complexes Canadian Journal of Chemistry, (99): 950-955 2021. 10.1139/cjc-2021-0072 Alkorta, I.; Elguero, J.; Del Bene, J. E. Perturbing the O-(HO)-O- horizontal ellipsis Hydrogen Bond in 1-oxo-3-hydroxy-2-propene Molecules, (26) 2021. 10.3390/molecules26113086 Almansour, A. I.; Arumugam, N.; Soliman, S. M.; Krishnamoorthy, B. S.; Halet, J. F.; Priya, R. V.; Suresh, J.; Al-thamili, D. M.; Al-aizari, F. A.; Kumar, R. S. Stereoselective synthesis, structure and DFT studies on fluoro- and nitro- substituted spirooxindole-pyrrolidine

heterocyclic hybrids Journal of Molecular Structure, (1237) 2021. 10.1016/j.molstruc.2021.130396 Almuqrin, A. H.; Al-Otaibi, J. S.; Mary, Y. S.; Mary, Y. S. DFT computational study towards investigating psychotropic drugs, promazine and trifluoperazine adsorption on

graphene, fullerene and carbon cyclic ring nanoclusters Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (246) 2021. 10.1016/j.saa.2020.119012 Alosaimi, A. M.; Aljehani, A. S.; Ibrahim, M. M.; El-Sheshtawy, H. S.; Altalhi, T. Characterization of orthogonal hydrogen and halogen bonds in thiobarbituric acid complexes with halogen

molecules (X = I-2, Br-2, and Cl-2): Structural and spectroscopic study Journal of the Chinese Chemical Society, (68): 1630-1636 2021. 10.1002/jccs.202100101 Alsalme, A.; Pooventhiran, T.; Al-Zaqri, N.; Rao, D. J.; Thomas, R. Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere

of Avapritinib and its ultrasensitive detection using SERS/GERS on self-assembly formation with graphene quantum dots

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