Structural Chemistry

Article	Citations
Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination	35
Paul Berg (1926–2023)—“father of genetic engineering,” organizer of the Asilomar meeting	33
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2	33
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations	32
The intelligence way of economical synthesis strategies of an N-alkylcarbazole	31
Fragment-based inhibitor design for SARS-CoV2 main protease	30
Does P and Se doping effect molecular properties of S,N-heteroacene?	29
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	28
Analysis of ion-ion interactions in the crystal structure of triazaphenalenium hexahydropyrimidopyrimidinium bistosylate	27
Adsorption and decomposition mechanism of N2O molecule over MC23 (M = Ru, Mn, V, Pd, and Rh) nanoclusters: A comparative DFT investigation	26
Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study	26
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the Cu(II) complex with 3-nitro-4-aminobenzoic acid	23
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	21
Features of contraction of solids: cooling vs pressing	21
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	20
Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study	20
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	18
Pleotropic potential of quorum sensing mediated N-acyl homoserine lactones (AHLs) at the LasR and RhlR receptors of Pseudomonas aeruginosa	18
Paradigms and Paradoxes: Fractional and Other Non-integer Charges in Chemistry—an Understanding of Aromaticity	17
The Nobel prize in physiology and medicine – 2022	17
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	17
Structural, vibrational and thermodynamic properties of the isomers of the dimer molecules Ba2X4 (X = F, Cl, Br, or I)	17
Spectral, structural, and thermodynamic properties of acetic acid–water solutions at different temperatures: A complete guideline for understanding bonding and structure of binary solutions	16
Paradigms and paradoxes: can the energy of a π-orbital, εi, equal e or π, or some rational multiple of either number?	16
Effects of N-substitution on CO2 trapping by cyclic vinylidenes at DFT levels	15

Kurt Mislow centennial—he changed the way people think about stereochemistry	15
Computational study of peptide interaction with mutant γ-crystallin with the aim of preventing dimerization	15
Quantum-chemical study on the relative stability of sildenafil tautomers	14
Stephen F. Mason—structural chemist and historian of science—a centenary remembrance	14
A comparative DFT study on antioxidative activity of 3- and 4-phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relations	14
NMR and computational studies of ammonium ion binding to dibenzo-18-crown-6	14
Tuning catalytic activity of dimolybdenum paddlewheel complexes by ligands: mechanism study on the radical addition reaction of CCl4 to 1-hexene	13
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	13
Ingemar Ernberg, Göran Johansson, Tomas Lindbad, Joar Svanik, Göran Wendin, Quantum Physics and Life	13
Paradigms and paradoxes: the ionization potential of atomic astatine (Z =85), polonium (Z = 84), and some other elements—what does this value tell us about the energetics of atomic and diatomic haloge	12
Quantum chemical evaluation, QSAR analysis, molecular docking and dynamics investigation of s-triazine derivatives as potential anticancer agents	12
Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials	12
Applications of Hückel-Su-Schrieffer-Heeger method	12
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	12
Synthesis, antibacterial evaluation, and in silico investigations of novel 3-amino-1,2-dihydroisoquinoline derivatives	11
Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study	11
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,	11
Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene	11
In silico discovery of potential azole-containing mPGES-1 inhibitors by virtual screening, pharmacophore modeling and molecular dynamics simulations	10
Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes	10
Supramolecular structure and isomeric transformations of N-t-butyl-N′-trifluoromethanesulfonacetamidine	10
A Zn(II)-based 1D Coordination Polymer with Adsorption Properties and Hirshfeld Surface Analysis	10
Walter B. Gratzer (1932–2021) – molecular scientist and science writer	10
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	10
Comments on the review process	9
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	9
Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters	9
Oxidation process of 1,4-dihydropyridine, 1,4-dihydropyrimidine, and pyrrolo-1,4-dihydropyrimidine: quantum chemical study	9
Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation	9
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	9
Antioxidant activities of Alyssum virgatum plant and its main components	9
Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations	9
Another look at the structure of the (H2O)n•־ system: water anion vs. hydrated electron	9
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	9
Crystallization of chiral thiourea derivatives of 1-phenylethylamine: transfer of stable motifs from racemic to homochiral environment	9
Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study	9
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion	8
Adsorption mechanism of hydrazine and methane on Li3B12 cluster: DFT investigations	8
Shape-shifters among water clusters	8
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	8
Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field	8
Tribute to pioneers: introduction to the contributions on bonding and structure	8
Hydration study of Silymarin and its ethylene glycol derivatives compounds by Monte Carlo simulation method	8
Role of central core and methyl substitutions in XH4-x(CH3)x (X = N, P, As; x = 0–4) superalkalis: an ab initio study	8
Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis	8
The Nobel Prize in Physiology or Medicine—2020	8
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	8
Decontamination of chloropicrin (PS) and its analogues using graphene and modified graphene surfaces: a computational study	8
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions	8
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors	8

Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations	7
A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters	7
Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study	7
Polymorphism of triphenylantimony(V) bis-cumylperoxide	7
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	7
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	7
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	7
Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study	7
Hydrogen-bonded structure and optical nonlinearities in the proton-transfer complex of 8-hydroxy-5-nitroquinoline with ρ-toluenesulfonic acid	7
Fragment-based design of SARS-CoV-2 Mpro inhibitors	7
Bis(glycinium) oxalate: effect of deuteration, single crystal neutron diffraction and Raman spectroscopic studies	6
Kinetic simulation of the reaction between N,N-dimethylazidoethylamine (DMAZ) and dinitrogen tetroxide (NTO) based on density functional theory	6
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights	6
Gunther S. Stent’s centennial—a pioneer in structural biology and philosopher of science	6
Fabrication and characterization of neodymium-macrocycle and its MDOPE composite antibacterial films	6
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	6
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses	6
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	6
Protonated MF– (M=Au, Ir, Os, Re, Ta, W) behave as superacids and are building blocks of new class of salt	6
On how scientists communicate with their peers	6
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
Contributions to the development of prediction models for the toxicity of ionic liquids	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
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	6
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	6
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2	6
On substituent effect in 1,n–homodisubstituted polyenes	6
Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages	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
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
QSAR study, molecular docking, and ADMET prediction of vinyl sulfone-containing Nrf2 activator derivatives for treating Parkinson disease	6
Correction to: Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines	6
Study of excited state relaxation by time-resolved spectroscopy in conjugated substituted polyene bis-oxazoles	5
Structural and electronic properties of polyyne and cumulene chains with phenylene as central aromatic group: a density functional theory study	5
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth	5
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	5
How physicists became biologists	5
Aromatic terminology. Highlighting the keywords polycyclic aromatic hydrocarbons (PAHs) and polycyclic aromatic compounds (PACs)	5
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	5
Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study	5
Theoretical study of the effect of water clusters on the enol content of acetone as a model for understanding the effect of water on enolization reaction	5
Ideal polymethine state of merocyanines in the crystal	5
Sidney Altman (1939–2022)—molecular biologist, discoverer of catalytic properties of RNA	5
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application	5
Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study	5
Energy contribution of heterocyclic sulfur and a disulfide bond in solid and gaseous phase	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
Strategies with spectroscopic and optical insights for optoelectronic applications of novel synthesized Schiff base: impact of nitro group	5
Density functional theory studies the interaction of neopentane with functionalized porous graphene	5
Investigation of superacidic behavior of hydrogenated FemFn (m = 1/2, n = 1–6/11) complexes and their abilities to form supersalts	5
Investigations on thermal, dielectric, and quantum chemical calculations of 2-amino-5-chloropyridinium 4-aminobenzoate: a nonlinear optical material	5
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches	5
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)	5
Structure elucidation study of aminoglycoside phosphotransferase from B. cereus sensu lato: a comprehensive outlook for drug discovery	5
The B-factor index for the binding site (BFIbs) to prioritize crystal protein structures for docking	5
The influence of a single water molecule on the reaction of IO + HONO	5
1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability	5
Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface	5
DFT prediction of Dichlorvos β-cyclodextrin inclusion complex: energetic and non-covalent interaction insights	5
Spectroscopic study of electronic structure and vibrational properties of all-trans-retinal under solvent polarizability and high-pressure modulation	5
Molecular insights into enantioselective separation of λ-cyhalothrin: a theoretical investigation	5
Donald L.D. Caspar (1927–2021)—pioneer of virus structures	5
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs	5
Supramolecular structure and tautomerism of trifluoromethanesulfonamidines	5
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	5
Synthesis, characterization and crystal structures of heteronuclear coordination polymers with 4-methylpyridine	4
Kinetics and mechanisms of OH-induced 2-ethoxyethanol oxidation in the atmosphere	4
Interactions between favipiravir and a BNC cage towards drug delivery applications	4
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	4
Synthesis of the nickel(II) complexes bearing tetradentate thiosemicarbazone through Michael addition of n-alcohols. Experimental, theoretical characterization and antioxidant properties	4
Requiem for gas-phase electron diffraction	4
Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods	4
An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview	4
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration	4
The study of stereoselectivity and mesomeric effect of N-nitrosamines via 1H NMR spectroscopy	4
A 1995 conversation with John A. Pople (1925 − 2004)	4
Bond length alternation- and data mining-assisted exploration of molecular adsorbates with π-conjugation and amines for two-dimensional halide perovskite surface	4
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	4

Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR	4
Theoretical study of the formation of pyrazole and indazole carbamic acids	4
Paradoxes and paradigms: elements and compounds – similar names, very different energetics	4
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	4
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	4
A DFT approach to the adsorption of the Levodopa anti-neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle	4
Aperiodic crystals, Riemann zeta function, and primes	4
Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2	4
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19	4
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	4
Molecular docking study of biocompatible enzyme interactions for removal of indoxyl sulfate (IS), indole-3-acetic acid (IAA), and p-cresyl sulfate (PCS) protein bound uremic toxins	4
The thermodynamic and kinetic aspects of midazolam ring closure from benzophenone to benzodiazepine form, its acid–base equilibria and aromaticity: a quantum-chemical study	4
BODIPY dimers: structure, interaction, and absorption spectrum	4
Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation	4
Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation	4
On the origins of isomorphous replacement in protein crystallography	4
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	4
Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations	4
The antioxidative potential of benzofuran-stilbene hybrid derivatives: a comparison between natural and synthetic compounds	4
Ab initio Monte Carlo simulations of structure and electronic properties of copper-tin clusters	4
A theoretical study of the reactivity of 5-fluorouracil toward superoxide radical anion and hydroperoxyl radical	4
Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism	4
Halogen…π interactions in the complexes of fluorenonophane with haloforms	4
Radical scavenging mechanism of aryl carbamate: a computational case study using 3-morpholinopropyl phenyl carbamate	4
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach	4
Quantum-chemical study of organic reactions mechanisms	4
Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors	3
Conceptual DFT study of antioxidant activity of carotenoids and its radicals	3
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone	3
Anticancer activity and docking study of flavone derivatives as peroxisome proliferator-activated receptorγ inhibitors	3
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	3
The conceptual power of the Hellmann–Feynman theorem	3
Density functional theory calculations on the ammonia interaction with BmNm (m = 47, 71, and 95) tubular clusters	3
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)-	3
Bonding of isovalent homologous actinide and lanthanide pairs with chalcogenide donors: effect of metal f-orbital participation and donor softness	3
119Sn NMR characterization, X-ray structural studies, and Hirshfeld surface analysis of organotin(IV) macroheterocycles synthesized by a Barbier approach via ultrasound activation	3
Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study	3
Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies	3
Enhancement of nonlinear optical response of 26Adamanzane by doping with alkali metals exohedrally and alkaline earth metals endohedrally: a DFT study	3
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water	3
A QSAR and similarity search based on 1,2-benzisothiazol-3-ones to identify potential new inhibitors of caspase-3	3
Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies	3
Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight	3
Towards the computational design of organic molecules with specified properties	3
Theoretical investigation of structural and electronic properties and water splitting electrocatalytic performance of TM-decorated (TM = Mn, Fe, Co, and Ni) biphenylene monolayers	3
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	3
Rod tetrahedral structures based on polytope 240	3
Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening	3
Role of pH in the stability of cytosine-cytosine mismatch and canonical AT and GC base pairs mediated with silver ion: a DFT study	3
Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine	3
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	3
Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei	3
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	3
Host–guest binding selectivity of ethylated pillar[5]arene (EtP5A) towards octane, 1,7-octadiene, and 1,7-octadiyne: a computational investigation	3
Anchoring of boron halides BX (X: F, Cl, and Br) on transition metal (M: Cr, Mo, W) carbonyl complexes M(CO)5 (M: Cr, Mo, W): structure, bonding, and energy decomposition studies based on theoretical	3
Germylene energetics: spectroscopic constants and bond dissociation energies of GeX, GeX−, GeX+, GeX2, GeX2− and GeX2+ (X = F, Cl, Br and I)	3
Structural Chemistry, a brief memory	3
Synthesis and inverse virtual screening of new bi-cyclic structures towards cancer-relevant cellular targets	3
Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs	3
A quantum chemical approach to the physical interpretation of the classical substituent effect in the 2,4-diaryl-4H-1,4-thiazine derivatives	3
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	3
Complexes of zinc(II) chloride and acetate with propargylimidazoles: synthesis, structure and non-covalent interactions	3
Crystallographic, thermal, and solid-state photoluminescent investigations of a di-benzoate ester modified benzoxazine dimer derivative	3
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	3
Simplex representation of molecular structure as universal QSAR/QSPR tool	3
Detection of nitrobenzene using transition metal doped C24: A DFT study	3
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations	3
Paradoxes and paradigms: elements and compounds—similar names, very different energetics	3
Extra hydrogen-bonding and water chain altering water-mediated ground-state multiple proton transfer in 2-aminopyridine: a theoretical study	3
Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines	3
Crystal structures and properties of two aromatic carboxylic acid-based medicinal salts of paliperidone	3
Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne	3
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19	3
Thermodynamic transformations of entangled bulky organic monomers with long alkyl chains	3
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis	3