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 2020-05-01 to 2024-05-01.)

Article	Citations
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study	35
Favipiravir tautomerism: a theoretical insight	32
Electrostatic potentials at the nuclei of atoms and molecules	22
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine	20
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation	20
Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane	20
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes	19
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study	19
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study	19
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models	19
Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study	16
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions	15
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization	15
Mode specificity of a multi-channel reaction prototype: F + CH3OH → HF + CH3O/CH2OH	15
A new active learning approach for global optimization of atomic clusters	13
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	13
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory	13
Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond	13
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+)	12
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	11
Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques	11
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	11
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	10
On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study	10
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	10

Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study	10
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study	10
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	9
Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study	9
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	9
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	9
Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies	9
Bonding analysis of the effect of strain on trigger bonds in organic-cage energetic materials	9
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	9
A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins	9
Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties	9
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer	9
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex	8
Conformational changes for porphyrinoid derivatives: an information-theoretic approach study	8
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle	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
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1	8
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method	8
QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor	8
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective	8
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	8
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study	8
W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene	8
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	8
A DFT and wave function theory study of hydrogen adsorption on small beryllium oxide clusters	8
A revised formulation of the generalized subsystem vibrational analysis (GSVA)	7
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems	7
Theoretical investigation of the mechanism and regioselectivity of the 3-isopropyl-1,6-dimethyl-naphthalene and ar-himachalene in nitration reaction: a MEDT study	7
Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study	7
Variational properties of auxiliary density functionals	7
Coordination’s preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions	7
Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase	7
The eigenvalue problem of one-dimensional Dirac operator	7
Hammett constants from density functional calculations: charge transfer and perturbations	7
Charge transfer excitations and constrained density functional theory	7
Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride	7
Interaction of hydrogen with palladium–copper nanoalloys	7
Benchmarking density functional theory methods for modelling cationic metal–argon complexes	7
Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation	7
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment	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
Using the Gini coefficient to characterize the shape of computational chemistry error distributions	6
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach	6
Mechanism of hydrogen generation on stable Mo-edge of 2H-MoS2 in water from density functional theory	6
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	6
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	6
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster	6
The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of	6
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT	6

Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes	6
Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study	6
Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design	6
The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit	6
Rate rules for hydrogen abstraction reaction kinetics of polycyclic aromatic hydrocarbons and vinyl radical	6
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior	6
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	6
Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex	6
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	6
Probing solvation electrostatics at the air–water interface	6
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	6
DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations	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
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework	6
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method	5
An alternative approach to compute atomic hardness	5
The sequence of amino acids as the basis for the model of biological activity of peptides	5
Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage	5
Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO	5
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions	5
Trends of chemical ordering in Pt-based nanoalloys	5
Understanding the impact of correlation on bond length alternation in polyenes	5
Growth of rare gases on coronene	5
Copper and neurodegenerative disorders: potential drugs for possible successful treatment	5
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction	5
A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors	5
Theoretical analysis of the influence of C–H$$\cdots $$O bonds on the NMR constants of uracil in DMSO	5
Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol	5
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abs	5
Exceptional bifurcated chalcogen bonding interaction between Ph2N2O2 and only one σ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study	5
Features of molecular structure of small non-IPR fullerenes: the two isomers of C50	5
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	5
Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface	5
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran	5
Electron binding energies from static linear response calculations	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 catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	4
Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics	4
Electronic transitions in Rb2+ dimers solvated in helium	4
Hückeloid model for planar boranes	4
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study	4
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	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
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	4
What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?	4
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	4
Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons	4
Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods	4
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations	4
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	4
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles	4
Structure, stability and bonding features of AlnSim clusters	4
Searching for distinct classes of atomic and molecular states using convergence and separability criteria	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
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	4
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer	4
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations	4
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles	4
Dynamical simulation of collision-induced dissociation of pyrene dimer cation	4
Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT	4
Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)	4
Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations	4
Antioxidant activity of Trolox derivatives toward methylperoxyl radicals: thermodynamic and kinetic theoretical study	4
Heats of formation for aluminium compounds with EnAt1 and EnAt2	4
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach	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
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	4
Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study	4
Hypothesis for coordination number of critical fluid molecules expressed in model potential and critical temperature for simple substances	4
Electronic excited states of benzene in interaction with water clusters: influence of structure and size	4