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 2021-04-01 to 2025-04-01.)

Article	Citations
A path integral approach to quantum fluid dynamics: application to double well potential	54
Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives	37
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	21
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	17
Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR)	17
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	16
Parallelization of deMon2k: an overview	16
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties	14
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	13
Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study	13
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	12
CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight	11
Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies	11
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	11
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G	11
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study	11
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach	10
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	10
On the growth behavior, structures, energy, and magnetic properties of bimetallic $$\hbox {M}_{{n}}\hbox {Pd}_{{n}}$$ (M = Co, Ni; n = 1–10) clusters	10
Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron densi	10
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	10
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	10
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	10
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	9
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	9

Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	9
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	9
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	9
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part	9
Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method	9
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles	9
Electronic excited states of benzene in interaction with water clusters: influence of structure and size	9
A scale of atomic magnetizability	9
On the stabilization of the Li$$^+$$-Li$$^+$$ interaction by microsolvation with rare-gas atoms	9
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	9
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	8
Self-interaction-correction and electron removal energies	8
Isothermal-isobaric thermodynamics of small $$\mathrm {Hg}_{N}$$ clusters. A case study on $$\mathrm {Hg}_{8}$$.	8
Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis	8
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case	8
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	8
A stable magnetic core–shell Cu12@Au30Pt12 molecule	8
Computational design of a molecularly imprinted polymer to cyhalothrin	7
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	7
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study	7
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides	7
Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery	7
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	7
Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons	7
Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble	7
Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory	7
Finite difference representation of information-theoretic approach in density functional theory	7
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	7
Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions	6
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	6
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	6
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	6
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	6
DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides	6
Theoretical investigation on the reaction of n-C3H7O2 with Cl	6
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	6
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	6
Insights into the mechanism and stereoselectivity of the [3+2] cycloaddition reaction between N-methyl-C-(4-hydroxylphenyl) nitrone and maleic anhydride with a molecular electron density theory perspe	6
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition–elimination reactions and acid catalyzed water elim	6
A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion	6
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	6
Theoretical insights into the chiral separation of levobunolol	6
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	6
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	5
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study	5
A theoretical method to assess cyclability of intercalation electrode materials using DFT	5
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	5
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	5
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation	5

Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons	5
Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study	5
Chemical reactivity inside carbon cages: theoretical insights from a fullerene confinement	5
BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length	5
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	5
Theoretical investigation of the structure and spectroscopy of uranium oxide species	5
Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study	5
Optical activities of helical polymers: a crystal orbital theory based on Wannier functions	5
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	5
Investigating the regio-, chemo- and stereoselectivities of the [3 + 2] cycloaddition reaction of 1-pyrroline-1-oxide and C, N-diphenyl nitrone with a 1, 2-cyclooctadiene carboxylate: a DFT study	5
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	5
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	4
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+)	4
Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study	4
The structure of 1,3-butadiene clusters	4
Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach	4
Structure–property correlation to assist the design of organic blue emitters with thermally activated delayed fluorescence	4
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	4
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	4
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	4
Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study	4
Edge resolvability of crystal cubic carbon structure	4
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	4
Probing solvation electrostatics at the air–water interface	4
Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion	4
Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure	4
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	4
Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation	4
Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique	4
Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states	4
Unraveling the reaction pathways of cyclotrisilenes: a computational analysis	4
CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen	4
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	4
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	4
Reconsideration of chemical indices in conceptual density functional theory	4
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	4
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide	4
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	4