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 2020-04-01 to 2024-04-01.)

Article	Citations
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study	33
Favipiravir tautomerism: a theoretical insight	31
Electrostatic potentials at the nuclei of atoms and molecules	22
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine	20
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study	19
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation	19
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models	19
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes	19
Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane	18
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	18
Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study	16
Mode specificity of a multi-channel reaction prototype: F + CH3OH → HF + CH3O/CH2OH	14
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization	14
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions	14
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
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
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	12
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	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
Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques	10
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study	10
On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study	10
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

Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study	10
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	10
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
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	9
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
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	9
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer	9
Theoretical O–CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules	8
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method	8
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	8
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1	8
W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene	8
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective	8
Reliability and performances of real-time time-dependent auxiliary density functional theory	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
Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation	7
Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study	7
Variational properties of auxiliary density functionals	7
QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor	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
Benchmarking density functional theory methods for modelling cationic metal–argon complexes	7
The eigenvalue problem of one-dimensional Dirac operator	7
Theoretical study of the adsorption of diphenylalanine on pristine graphene	7
Hammett constants from density functional calculations: charge transfer and perturbations	7
Charge transfer excitations and constrained density functional theory	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
Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase	7
Interaction of hydrogen with palladium–copper nanoalloys	7
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study	7
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex	7
A DFT and wave function theory study of hydrogen adsorption on small beryllium oxide clusters	7
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	7
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems	7
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	7
Coordination’s preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions	6
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework	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
Mechanism of hydrogen generation on stable Mo-edge of 2H-MoS2 in water from density functional theory	6
The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit	6
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	6
A revised formulation of the generalized subsystem vibrational analysis (GSVA)	6
Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride	6
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT	6

Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	6
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment	6
Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design	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
DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations	6
Rate rules for hydrogen abstraction reaction kinetics of polycyclic aromatic hydrocarbons and vinyl radical	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
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
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach	6
Probing solvation electrostatics at the air–water interface	6
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	6
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster	6
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	6
Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations	6
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
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	5
A new method for optimizing a set of nonlinear parameters: application in total Hartree–Fock atomic energy calculations	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
Electron binding energies from static linear response calculations	5
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method	5
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior	5
Growth of rare gases on coronene	5
Copper and neurodegenerative disorders: potential drugs for possible successful treatment	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
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran	5
Trends of chemical ordering in Pt-based nanoalloys	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
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
Features of molecular structure of small non-IPR fullerenes: the two isomers of C50	5
Using the Gini coefficient to characterize the shape of computational chemistry error distributions	5
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction	5
Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)	5
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions	5
Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol	5
Understanding the impact of correlation on bond length alternation in polyenes	5
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study	4
Heats of formation for aluminium compounds with EnAt1 and EnAt2	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
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
Two-dimensional Si3C: a promising high-capacity anode material for sodium-ion batteries	4
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	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
Electronic transitions in Rb2+ dimers solvated in helium	4
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles	4
High-temperature rate constants for CH3OCOH + OH reactions: the effects of multiple structures and paths	4
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	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
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
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
Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics	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
Structure, stability and bonding features of AlnSim clusters	4
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method	4
Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface	4
First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions	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
On the growth behavior, structures, energy, and magnetic properties of bimetallic $$\hbox {M}_{{n}}\hbox {Pd}_{{n}}$$ (M = Co, Ni; n = 1–10) clusters	4
Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)	4
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations	4
Hückeloid model for planar boranes	4