Structural Chemistry

Article	Citations
Paul Berg (1926–2023)—“father of genetic engineering,” organizer of the Asilomar meeting	38
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations	37
The intelligence way of economical synthesis strategies of an N-alkylcarbazole	36
Strategies with spectroscopic and optical insights for optoelectronic applications of novel synthesized Schiff base: impact of nitro group	35
Does P and Se doping effect molecular properties of S,N-heteroacene?	32
Analysis of ion-ion interactions in the crystal structure of triazaphenalenium hexahydropyrimidopyrimidinium bistosylate	30
Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study	29
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the Cu(II) complex with 3-nitro-4-aminobenzoic acid	28
Adsorption and decomposition mechanism of N2O molecule over MC23 (M = Ru, Mn, V, Pd, and Rh) nanoclusters: A comparative DFT investigation	28
Features of contraction of solids: cooling vs pressing	28
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	27
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	26
Synthesis of mononuclear Ni(II) and binuclear Cu(II) complexes from pyridine-2, crystal structure and Hirschfeld surface analysis, 6-dicarboxylic acid with monothenolamine and hydrochloric acid soluti	26
Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective	24
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2	24
Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study	22
Ingemar Ernberg, Göran Johansson, Tomas Lindbad, Joar Svanik, Göran Wendin, Quantum Physics and Life	21
Order vs. disorder in puninite morphotropic series: synthesis and crystal structures of Cs4Cu7+xO3+x(SO4)6 with x = 0 and x = 0.2	21
A comparative DFT study on antioxidative activity of 3- and 4-phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relations	21
Tuberculosis and HIV responses threatened by nCOVID-19: A situation prompting an in silico investigation of reported MbtA inhibitors for combined inhibition of SARS-CoV-2 and HIV-TB co-infection	21
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	20
Hydration study of Silymarin and its ethylene glycol derivatives compounds by Monte Carlo simulation method	19
Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials	18
Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study	18
Synthesis, antibacterial evaluation, and in silico investigations of novel 3-amino-1,2-dihydroisoquinoline derivatives	17

Models for boronic acid receptors II: a computational structural, bonding, and thermochemical investigation of the RB(OH)2∙H2O∙NH3 and RB(−OCH2CH2O−)∙NH3∙H2O potential energy surfaces (R = H, methyl,	17
Walter B. Gratzer (1932–2021) – molecular scientist and science writer	17
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy	16
The influence of structural isomerism on luminescence properties of [Re(CO)2(dppv)(pbi)] complexes containing cis-1,2-bis(diphenylphosphino)-ethene and 2-(2-pyridyl)benzimidazole ligands	16
Antioxidant activities of Alyssum virgatum plant and its main components	16
Comments on the review process	16
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	16
The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications	15
In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer	15
Tribute to pioneers: introduction to the contributions on bonding and structure	15
Density functional theory studies the interaction of neopentane with functionalized porous graphene	14
How physicists became biologists	14
Synthesis and structural characterization of new layered hydroselenites (enH2)[Ni(HSeO3)2Br2] and (dmedaH2)[Ni(HSeO3)2X2], X = Cl, Br	13
Forty years of the discovery of buckminsterfullerene	13
Role of central core and methyl substitutions in XH4-x(CH3)x (X = N, P, As; x = 0–4) superalkalis: an ab initio study	13
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	13
Fabrication and characterization of neodymium-macrocycle and its MDOPE composite antibacterial films	12
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	12
Fluorescence quenching, DFT, NBO, and TD-DFT calculations on 1, 4-bis [2-benzothiazolyl vinyl] benzene (BVB) and meso-tetrakis (4-sulfonatophenyl) porphyrin (TPPS) in the presence of silver nanopartic	12
A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters	12
Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study	12
Spectral, structural, and thermodynamic properties of acetic acid–water solutions at different temperatures: A complete guideline for understanding bonding and structure of binary solutions	11
Kinetic simulation of the reaction between N,N-dimethylazidoethylamine (DMAZ) and dinitrogen tetroxide (NTO) based on density functional theory	11
Molecular insights into enantioselective separation of λ-cyhalothrin: a theoretical investigation	11
Oxidation process of 1,4-dihydropyridine, 1,4-dihydropyrimidine, and pyrrolo-1,4-dihydropyrimidine: quantum chemical study	11
Bis(glycinium) oxalate: effect of deuteration, single crystal neutron diffraction and Raman spectroscopic studies	11
A Zn(II)-based 1D Coordination Polymer with Adsorption Properties and Hirshfeld Surface Analysis	11
The Nobel prize in physiology and medicine – 2022	11
On substituent effect in 1,n–homodisubstituted polyenes	10
Spectroscopic study of electronic structure and vibrational properties of all-trans-retinal under solvent polarizability and high-pressure modulation	10
Adsorption mechanism of hydrazine and methane on Li3B12 cluster: DFT investigations	10
Aromatic terminology. Highlighting the keywords polycyclic aromatic hydrocarbons (PAHs) and polycyclic aromatic compounds (PACs)	10
Supramolecular structure and isomeric transformations of N-t-butyl-N′-trifluoromethanesulfonacetamidine	10
Stephen F. Mason—structural chemist and historian of science—a centenary remembrance	10
Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters	9
Pleotropic potential of quorum sensing mediated N-acyl homoserine lactones (AHLs) at the LasR and RhlR receptors of Pseudomonas aeruginosa	9
Contributions to the development of prediction models for the toxicity of ionic liquids	9
Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation	9
Shape-shifters among water clusters	9
Crystallization of chiral thiourea derivatives of 1-phenylethylamine: transfer of stable motifs from racemic to homochiral environment	9
Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study	9
Fragment-based design of SARS-CoV-2 Mpro inhibitors	9
A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems co	9
Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations	9
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	8
Effects of N-substitution on CO2 trapping by cyclic vinylidenes at DFT levels	8
Polymorphism of triphenylantimony(V) bis-cumylperoxide	8
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors	8
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	8
Applications of Hückel-Su-Schrieffer-Heeger method	8

NMR and computational studies of ammonium ion binding to dibenzo-18-crown-6	8
Quantum chemical evaluation, QSAR analysis, molecular docking and dynamics investigation of s-triazine derivatives as potential anticancer agents	8
Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes	8
Paradigms and Paradoxes: Fractional and Other Non-integer Charges in Chemistry—an Understanding of Aromaticity	8
Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene	8
Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis	8
Hydrogen-bonded structure and optical nonlinearities in the proton-transfer complex of 8-hydroxy-5-nitroquinoline with ρ-toluenesulfonic acid	8
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion	7
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory	7
In silico discovery of potential azole-containing mPGES-1 inhibitors by virtual screening, pharmacophore modeling and molecular dynamics simulations	7
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses	7
Kurt Mislow centennial—he changed the way people think about stereochemistry	7
Paradigms and paradoxes: can the energy of a π-orbital, εi, equal e or π, or some rational multiple of either number?	7
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2	7
QSAR study, molecular docking, and ADMET prediction of vinyl sulfone-containing Nrf2 activator derivatives for treating Parkinson disease	7
Computational study of peptide interaction with mutant γ-crystallin with the aim of preventing dimerization	7
Structural, vibrational and thermodynamic properties of the isomers of the dimer molecules Ba2X4 (X = F, Cl, Br, or I)	7
Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field	7
Fragment-based inhibitor design for SARS-CoV2 main protease	7
Tuning catalytic activity of dimolybdenum paddlewheel complexes by ligands: mechanism study on the radical addition reaction of CCl4 to 1-hexene	7
A theoretical approach on adsorption and detection of Ni and Co ions by applying the B3S monolayer	6
The 2021 chemistry Nobel laureates and asymmetric organocatalysis	6
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth	6
Donald L.D. Caspar (1927–2021)—pioneer of virus structures	6
Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations	6
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	6
Synthesis, crystal structure, DNA studies, DFT calculation and luminescence properties of a new one dimensional copper(II) compound with 4,4′- trimethylenedipyridine and 2,2′-bipyridine	6
The mechanism of the phosphine-catalyzed oxa-Michael reaction: a DFT investigation	6
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	6
Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study	6
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions	6
Quantum-chemical study on the relative stability of sildenafil tautomers	6
Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface	6
Density functional theory calculations on the ammonia interaction with BmNm (m = 47, 71, and 95) tubular clusters	6
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	6
Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages	6
Protonated MF– (M=Au, Ir, Os, Re, Ta, W) behave as superacids and are building blocks of new class of salt	6
Gunther S. Stent’s centennial—a pioneer in structural biology and philosopher of science	6
Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination	6
Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular	6
Investigation of superacidic behavior of hydrogenated FemFn (m = 1/2, n = 1–6/11) complexes and their abilities to form supersalts	6
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	6
Investigations on thermal, dielectric, and quantum chemical calculations of 2-amino-5-chloropyridinium 4-aminobenzoate: a nonlinear optical material	6
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation	6
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	6
On how scientists communicate with their peers	6
Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters	6
Requiem for gas-phase electron diffraction	5
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	5
Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight	5
Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies	5
Bonding of isovalent homologous actinide and lanthanide pairs with chalcogenide donors: effect of metal f-orbital participation and donor softness	5
Computational investigation of adenosine 5′-(α,β-methylene)-diphosphate (AMPCP) derivatives as ecto-5′-nucleotidase (CD73) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simula	5
Germylene energetics: spectroscopic constants and bond dissociation energies of GeX, GeX−, GeX+, GeX2, GeX2− and GeX2+ (X = F, Cl, Br and I)	5
Towards the computational design of organic molecules with specified properties	5
Radical scavenging mechanism of aryl carbamate: a computational case study using 3-morpholinopropyl phenyl carbamate	5
Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods	5
Synthesis, characterization and crystal structures of heteronuclear coordination polymers with 4-methylpyridine	5
Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations	5
Enhancement of nonlinear optical response of 26Adamanzane by doping with alkali metals exohedrally and alkaline earth metals endohedrally: a DFT study	5
Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne	5
The study of stereoselectivity and mesomeric effect of N-nitrosamines via 1H NMR spectroscopy	5
Theoretical study on the bonding and extraction properties of actinide (III) ions by 3,3′-sulfonyldithiophene, an O-donor ligand based on tetrahedral bonding S center	5
Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine	5
Theoretical investigation of structural and electronic properties and water splitting electrocatalytic performance of TM-decorated (TM = Mn, Fe, Co, and Ni) biphenylene monolayers	5
Exploring catalytic mechanisms: Brønsted acid and supramolecular [Ga4L6]12− in nucleophilic substitution reactions	5
Theoretical investigation of the sensing performance of XCN and Y2S (X = H, Cl and Y = H, O) hazardous gases by pristine and decorated Be10O10 nanoring. A DFT Perspective	5
The antioxidative potential of benzofuran-stilbene hybrid derivatives: a comparison between natural and synthetic compounds	5
Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei	5
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	5
Quantum-chemical study of organic reactions mechanisms	5
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT	5
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations	5
Sidney Altman (1939–2022)—molecular biologist, discoverer of catalytic properties of RNA	5
The thermodynamic and kinetic aspects of midazolam ring closure from benzophenone to benzodiazepine form, its acid–base equilibria and aromaticity: a quantum-chemical study	5
A quantum chemical approach to the physical interpretation of the classical substituent effect in the 2,4-diaryl-4H-1,4-thiazine derivatives	5
DFT prediction of Dichlorvos β-cyclodextrin inclusion complex: energetic and non-covalent interaction insights	5
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	5
On the origins of isomorphous replacement in protein crystallography	4
Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study	4

Energy contribution of heterocyclic sulfur and a disulfide bond in solid and gaseous phase	4
Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation	4
Ideal polymethine state of merocyanines in the crystal	4
Construction of biphenylene dimers and surface-bound layers to explore donor-acceptor interactions	4
A QSAR and similarity search based on 1,2-benzisothiazol-3-ones to identify potential new inhibitors of caspase-3	4
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration	4
Theoretical study of the formation of pyrazole and indazole carbamic acids	4
Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study	4
Synthesis and DFT analysis of non-covalent interactions in crystal structures of 6-R-2-alkoxy-, 2,3-di-, and 2,2,3-tri-tert-butylpyrrolo[1,2-b][1,2,4]triazines	4
Synthesis of the nickel(II) complexes bearing tetradentate thiosemicarbazone through Michael addition of n-alcohols. Experimental, theoretical characterization and antioxidant properties	4
Rod tetrahedral structures based on polytope 240	4
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19	4
The influence of a single water molecule on the reaction of IO + HONO	4
Paradoxes and paradigms: elements and compounds: similar names, very different energetics. Part 5, selected examples of exotic species and isotopes (H, He, C, F, U)	4
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	4
Identification of N-(4-acetyl-4,5-dihydro-5-(7,8,9-substituted-tetrazolo[1,5-a]-quinolin-4-yl)-1,3,4-thiadiazol-2-yl) acetamide derivatives as potential caspase-3 inhibitors via detailed computational	4
Kinetics and mechanisms of OH-induced 2-ethoxyethanol oxidation in the atmosphere	4
Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors	4
Synthesis, X-ray, DFT, Hirshfeld surface analysis, molecular docking, urease inhibition, antioxidant, cytotoxicity, DNA protection, and DNA binding properties of 5-(tert-butyl)-N-(2,4-dichlorophenyl)-	4
Structural and electronic properties of polyyne and cumulene chains with phenylene as central aromatic group: a density functional theory study	4
Interactions between favipiravir and a BNC cage towards drug delivery applications	4
Halogen…π interactions in the complexes of fluorenonophane with haloforms	4
A theoretical study of the reactivity of 5-fluorouracil toward superoxide radical anion and hydroperoxyl radical	4
Extra hydrogen-bonding and water chain altering water-mediated ground-state multiple proton transfer in 2-aminopyridine: a theoretical study	4
Synthesis and inverse virtual screening of new bi-cyclic structures towards cancer-relevant cellular targets	4
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	4
An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview	4
Crystal structures and properties of two aromatic carboxylic acid-based medicinal salts of paliperidone	4
Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study	4
Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies	4
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	4
Structural Chemistry, a brief memory	4
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis	4
Role of pH in the stability of cytosine-cytosine mismatch and canonical AT and GC base pairs mediated with silver ion: a DFT study	4