OOIR: Observatory of International Research

Papers

(The TQCC of Theoretical Chemistry Accounts is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-06-01 to 2025-06-01.)

Article	Citations
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G	55
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	41
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	17
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	16
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	16
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	16
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	14
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	14
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	13
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	13
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	12
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	12
Theoretical investigation on the reaction of n-C3H7O2 with Cl	12
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	12
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	11
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	11
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	11
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	11
A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water	11
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan	11
Optical properties of $$\hbox {Ag}_{29}$$(BDT)$$_{12}$$(TPP)$$_4$$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics	11
Scientific contributions making a difference	10
DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)	10
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	10
Coherent spin transport in a lanthanide-binding protein	10

Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	10
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	9
Intramolecular force field for carboxylate Pt(II)-complexes	9
Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution	9
Theoretical study of the side reactions of ethanol-to-butadiene conversion on MgO catalyst: formation of diethyl ether, ethyl acetal, 1,3-butanediol, methyl ethyl ketone, n-butanol, butanal, and aceto	9
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	9
The global low-energy structures of Al–Si eutectic and hypereutectic	9
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	9
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures	9
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation	8
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals	8
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	8
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	8
A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms	7
First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals	7
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	7
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice	7
Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation	7
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	7
N-dependent self-interaction corrections: Are they still appealing?	7
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method	7
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	6
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes	6
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos	6
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study	6
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium	6
Salt bridge: key interaction between antipsychotics and receptors	6
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	6
Origin invariant molecular orbital decomposition of optical rotation	6
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	6
Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics	6
Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study	6
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	6
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments	6
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach	6
Au12C68: a hollow noble metal carbide	6
On the doping of the Ga12As12 cluster with groups p and d atomic impurities	6
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	6
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	6
Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions	6
Automatic characterization of drug/amino acid interactions by energy decomposition analysis	6
Tetracyanoethylene $$\hbox {Na}^+$$/$$\hbox {K}^+$$ radical anion coordination sites unveiled via electronic and vibrational fingerprints	6
Influence of Lewis acids on the symmetric SN2 reaction	6
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	6
Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine ca	6
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	5
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
Electron binding energies from static linear response calculations	5
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	5
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	5

Computational design of a molecularly imprinted polymer to cyhalothrin	5
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	5
Transformation to a geminal basis and stationary conditions for the exact wave function therein	5
Non-covalent interactions in polymorphs of urea under pressure	5
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	5
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study	5
Enantiomerization of helicenes on graphene-like surface: a DFT study	5
Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach	5
A theoretical study on aza-Michael additions	5
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case	5
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	4
Trends of chemical ordering in Pt-based nanoalloys	4
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	4
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	4
Finishing (off) the Klopman–Salem model: the importance of density polarization energy	4
Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks	4
Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket	4
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	4
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	4
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	4
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	4
QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]	4
Structure and properties of 4a,5,7a, 8-tetrahydro-4H-imidazolo [4,5-b] [1, 2, 5] oxadiazolo [3,4-e] pyrazine-6 (7H)-ketone based energetic derivatives	4
On the aromaticity of substituted benzene	4
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study	4
A global analysis of excited states: the global transition contribution grids	4
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	4
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	4
New computational tools for chemical kinetics: the Cathedral Package	4
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	4
Game of basis sets pinpointing charge transfer states: example for LiH	4
A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4)	4
The ethanol–metal interaction in bimetallic clusters of Pt and Rh	4
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	4
Machine learning for pyrimidine corrosion inhibitor small dataset	4