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 2020-10-01 to 2024-10-01.)

Article	Citations
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study	49
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes	30
Electrostatic potentials at the nuclei of atoms and molecules	25
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models	23
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study	20
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions	19
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+)	17
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models	16
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization	15
A new active learning approach for global optimization of atomic clusters	14
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory	14
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer	14
Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective	14
Computational study of noncovalent interactions within the various complexes of para aminosalicylic acid and Cr2+, Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+ cations: exploration of the enhancing effect of the c	12
Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X c	12
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	12
Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study	11
On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study	11
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	11
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	11
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	11
Theoretical investigation of the mechanism and regioselectivity of the 3-isopropyl-1,6-dimethyl-naphthalene and ar-himachalene in nitration reaction: a MEDT study	10
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	10
Conformational changes for porphyrinoid derivatives: an information-theoretic approach study	10
Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties	10

Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method	9
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective	9
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	9
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle	9
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	9
Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study	9
Probing solvation electrostatics at the air–water interface	9
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	9
A revised formulation of the generalized subsystem vibrational analysis (GSVA)	8
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	8
Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study	8
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	8
Reliability and performances of real-time time-dependent auxiliary density functional theory	8
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study	8
QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor	8
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method	8
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	8
Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation	8
Charge transfer excitations and constrained density functional theory	8
Benchmarking density functional theory methods for modelling cationic metal–argon complexes	7
The eigenvalue problem of one-dimensional Dirac operator	7
Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study	7
Variational properties of auxiliary density functionals	7
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	7
Interaction of hydrogen with palladium–copper nanoalloys	7
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	7
Hammett constants from density functional calculations: charge transfer and perturbations	7
Electron binding energies from static linear response calculations	7
Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride	7
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems	7
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction	7
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment	7
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	7
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	6
An alternative approach to compute atomic hardness	6
Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes	6
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran	6
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	6
Comparison of different approaches to derive classical bonded force-field parameters for a transition metal cofactor: a case study for non-heme iron site of ectoine synthase	6
Growth of rare gases on coronene	6
Microkinetic modelling in computational homogeneous catalysis and beyond	6
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	6
Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design	6
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	6
Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase	6
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework	6
Using the Gini coefficient to characterize the shape of computational chemistry error distributions	6
A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors	6
Trends of chemical ordering in Pt-based nanoalloys	6
Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study	5

The sequence of amino acids as the basis for the model of biological activity of peptides	5
Hückeloid model for planar boranes	5
Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties	5
Edge resolvability of crystal cubic carbon structure	5
Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol	5
Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT	5
Understanding the impact of correlation on bond length alternation in polyenes	5
On the dominant local metric dimension of certain polyphenyl chain graphs	5
Copper and neurodegenerative disorders: potential drugs for possible successful treatment	5
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	5
Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study	5
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	5
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	5
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	5
Kinetic insights into ethynyl radical with isobutane and neopentane	5
Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface	5
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions	5
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study	5
On the growth behavior, structures, energy, and magnetic properties of bimetallic $$\hbox {M}_{{n}}\hbox {Pd}_{{n}}$$ (M = Co, Ni; n = 1–10) clusters	5
A theoretical study on aza-Michael additions	4
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	4
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	4
Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons	4
A theoretical method to assess cyclability of intercalation electrode materials using DFT	4
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	4
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations	4
Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations	4
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	4
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method	4
First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions	4
Aromaticity of Cope and Claisen rearrangements	4
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer	4
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations	4
Electronic excited states of benzene in interaction with water clusters: influence of structure and size	4
Dynamical simulation of collision-induced dissociation of pyrene dimer cation	4
Electronic transitions in Rb2+ dimers solvated in helium	4
Antioxidant activity of Trolox derivatives toward methylperoxyl radicals: thermodynamic and kinetic theoretical study	4
Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule	4
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach	4
Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state	4
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	4
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations	4
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	4
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles	4
Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)	4
From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations	4
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study	4
Distance degree vector and scalar sequences of corona and lexicographic products of graphs with applications to dynamic NMR and dynamics of nonrigid molecules and proteins	4
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	4