OOIR: Observatory of International Research

Papers

(The TQCC of Theoretical Chemistry Accounts is 3. 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 2021-10-01 to 2025-10-01.)

Article	Citations
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	58
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G	46
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	19
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	16
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	15
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	15
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	15
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	15
Theoretical investigation on the reaction of n-C3H7O2 with Cl	13
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	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
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	11
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	11
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	11
Scientific contributions making a difference	11
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	11
CrI3 nanolayer for Hg removal from gas flue	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	10
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	10
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan	10
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	9
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	9
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures	9
Coherent spin transport in a lanthanide-binding protein	9

The global low-energy structures of Al–Si eutectic and hypereutectic	8
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	8
Intramolecular force field for carboxylate Pt(II)-complexes	8
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	8
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	7
Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution	7
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	7
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice	7
First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals	7
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	7
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	7
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	7
A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms	7
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method	7
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals	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
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos	7
Salt bridge: key interaction between antipsychotics and receptors	6
Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics	6
Tetracyanoethylene $$\hbox {Na}^+$$/$$\hbox {K}^+$$ radical anion coordination sites unveiled via electronic and vibrational fingerprints	6
Au12C68: a hollow noble metal carbide	6
Origin invariant molecular orbital decomposition of optical rotation	6
On the doping of the Ga12As12 cluster with groups p and d atomic impurities	6
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	6
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes	6
Automatic characterization of drug/amino acid interactions by energy decomposition analysis	6
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach	6
Influence of Lewis acids on the symmetric SN2 reaction	6
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	6
Hydroboration of phenylmethanimine-borane: synchronicity/nonsynchronicity in a double/single hydrogen transfer reaction	6
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium	6
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study	6
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	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
Unveiling Pipestelides A–C: conceptual density functional theory-based computational peptidology approach to their chemical and pharmacological potential	6
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	6
Transformation to a geminal basis and stationary conditions for the exact wave function therein	5
Electronic spin relaxation in triangulene-based nanographenes	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
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
New computational tools for chemical kinetics: the Cathedral Package	5
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	5
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	5
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	5
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	5
Foreword to the special collection “machine learning meets quantum chemistry”	5
Exploring of a potential energy surface around a valley bifurcation	5

A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	5
Enantiomerization of helicenes on graphene-like surface: a DFT study	5
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	5
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	5
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	5
A theoretical study on aza-Michael additions	4
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	4
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	4
Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks	4
A global analysis of excited states: the global transition contribution grids	4
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	4
QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]	4
Effect of pressure on the structure of pentazole ion salts	4
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	4
The ethanol–metal interaction in bimetallic clusters of Pt and Rh	4
On the aromaticity of substituted benzene	4
Trends of chemical ordering in Pt-based nanoalloys	4
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	4
Machine learning for pyrimidine corrosion inhibitor small dataset	4
Game of basis sets pinpointing charge transfer states: example for LiH	4
Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket	4
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	4
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	4
The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone	3
Finishing (off) the Klopman–Salem model: the importance of density polarization energy	3
Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons	3
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	3
Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds	3
Theoretical investigation of reaction mechanisms of CoO+ with propane	3
A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table	3
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	3
Theoretical investigation in structural, electronic, vibrational, thermophysical, thermoelectric, and elastic properties of L12 Fe3Pd and L12 FePd3 alloys by a DFT approach	3
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson	3
Quantum chemical investigation of a multistate multifunctional molecular switch triggered by two-photon absorption	3
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	3
Optimal clustering for quantum refinement of biomolecular structures: Q\|R#4	3
A density functional theory study on aurantinidin	3
Optoelectronic, linear and nonlinear optical properties of 2,5,8,11,14,17-hexa-tert-butyl-hexa-peri-hexabenzocoronene molecule and its derivatives	3
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction	3
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study	3
Foreword to the special issue on the “electronic structure: principles and applications (ESPA 2024)” conference	3
A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone	3
Elaborating the mechanism of a highly selective fluorescent ‘turn-on’ probe to detect the group IIIA ions: a detailed time-dependent density functional theory study	3
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	3
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds	3
Theoretical investigation of the interactions of trimer structures formed by HNO3 and HBr together with H2O molecules	3
Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)	3
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	3
On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond	3
Study on surface adsorption and oxidation behavior of CrAlN coatings by first-principles calculation	3
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study	3
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	3
Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study	3
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	3
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)	3
Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations	3
Theoretical study of the radical–radical reactions between HOCH2OO and OH	3
Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds	3
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes	3
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems	3
Leveraging optimized machine learning regression models for measuring the Stokes shift of fluorescent organic dyes	3
Using quantum atomics and machine learning to advance picotechnology	3
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	3
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	3
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	3
A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy	3
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	3