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 2022-05-01 to 2026-05-01.)

Article	Citations
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G	65
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	28
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	26
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	19
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	19
Theoretical investigation on the reaction of n-C3H7O2 with Cl	18
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	17
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	17
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	14
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	13
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	12
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	12
Scientific contributions making a difference	12
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	11
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	11
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	11
CrI3 nanolayer for Hg removal from gas flue	11
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	11
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures	10
Coherent spin transport in a lanthanide-binding protein	10
The global low-energy structures of Al–Si eutectic and hypereutectic	10
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	10
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos	9
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	9
Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution	9

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	9
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method	9
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	9
Intramolecular force field for carboxylate Pt(II)-complexes	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
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	9
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice	9
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	9
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	9
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	8
Salt bridge: key interaction between antipsychotics and receptors	8
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study	8
Tetracyanoethylene $$\hbox {Na}^+$$/$$\hbox {K}^+$$ radical anion coordination sites unveiled via electronic and vibrational fingerprints	8
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	8
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	8
Automatic characterization of drug/amino acid interactions by energy decomposition analysis	8
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes	8
Hydroboration of phenylmethanimine-borane: synchronicity/nonsynchronicity in a double/single hydrogen transfer reaction	8
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium	8
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach	7
Computational study of glycerol adsorption on bare and Bi-decorated $$\beta$$-NiOOH	7
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	7
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	7
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	7
Enantiomerization of helicenes on graphene-like surface: a DFT study	7
Unveiling Pipestelides A–C: conceptual density functional theory-based computational peptidology approach to their chemical and pharmacological potential	7
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	7
Origin invariant molecular orbital decomposition of optical rotation	7
Influence of Lewis acids on the symmetric SN2 reaction	7
A theoretical study on aza-Michael additions	6
New computational tools for chemical kinetics: the Cathedral Package	6
Foreword to the special collection "New approaches and applications to excited state computations: high-level potential energy surfaces and dynamics"	6
Applying Gn-CEP methods and density functional theory to the pKa predictions of carboxylic acids in methanol	6
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	6
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	6
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	6
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	6
Computational design of a molecularly imprinted polymer to cyhalothrin	6
Electronic spin relaxation in triangulene-based nanographenes	6
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	6
Foreword to the special collection “machine learning meets quantum chemistry”	6
Clustering impact on the acidity of perfluorinated carboxylic acids at the air/water interface assessed within semiempirical quantum chemical approach	6
Impact of alkyl chain length in the design of N-aminorhodanine-based corrosion inhibitor: a combined density functional theory and molecular dynamics simulation approach	6
Everything is a Mean Field: Exact Description of Electronic Structure with Antisymmetric Products of Quasiparticles	6
Non-covalent interactions in polymorphs of urea under pressure	5
Exploring of a potential energy surface around a valley bifurcation	5
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	5
Machine learning for pyrimidine corrosion inhibitor small dataset	5
Game of basis sets pinpointing charge transfer states: example for LiH	5
Optical absorption/emission of strontium dimer molecule under noncentral potential energy	5

The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	5
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	5
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	5
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	5
Effect of pressure on the structure of pentazole ion salts	5
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	5
Quantum product-state resolved dynamics investigation for the vibrationally excited H + F2 reaction	5
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	5
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	5
On the aromaticity of substituted benzene	5
Transformation to a geminal basis and stationary conditions for the exact wave function therein	5
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	5
QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]	5
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes	4
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	4
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	4
Quantum chemical investigation of a multistate multifunctional molecular switch triggered by two-photon absorption	4
Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)	4
Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study	4
Quantum computing within a bosonic context: assessing finite basis effects on prototypical vibrational Hamiltonian spectra	4
Valuable scientific initiatives deserving support	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
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction	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
Theoretical investigation in structural, electronic, vibrational, thermophysical, thermoelectric, and elastic properties of L12 Fe3Pd and L12 FePd3 alloys by a DFT approach	4
Study on surface adsorption and oxidation behavior of CrAlN coatings by first-principles calculation	4
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds	4
Finishing (off) the Klopman–Salem model: the importance of density polarization energy	4
Optoelectronic, linear and nonlinear optical properties of 2,5,8,11,14,17-hexa-tert-butyl-hexa-peri-hexabenzocoronene molecule and its derivatives	4
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study	4
Optimal clustering for quantum refinement of biomolecular structures: Q\|R#4	4
An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems	4
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	4
Leveraging optimized machine learning regression models for measuring the Stokes shift of fluorescent organic dyes	4
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study	4
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	4
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	4
TD-DFT analysis of photoinduced distortions and vibronic absorption of the malachite green dye in aqueous solution	4
Foreword to the special issue on the “electronic structure: principles and applications (ESPA 2024)” conference	4
The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone	4
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	4