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Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF) n molecular aggregatesTheoretical Chemistry accounts21 hourssaveRefWorksSFX Info
Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functionsTheoretical Chemistry accounts6 dayssaveRefWorksSFX Info
Exceptional bifurcated chalcogen bonding interaction between Ph 2 N 2 O 2 and only oneσ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT studyTheoretical Chemistry accounts27 dayssaveRefWorksSFX Info
Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complexTheoretical Chemistry accounts29 dayssaveRefWorksSFX Info
Bond orders in metalloporphyrinsTheoretical Chemistry accounts31 dayssaveRefWorksSFX Info
Features of molecular structure of small non-IPR fullerenes: the two isomers of C 50Theoretical Chemistry accounts33 dayssaveRefWorksSFX Info
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM studyTheoretical Chemistry accounts38 dayssaveRefWorksSFX Info
Chemical fixation of CO 2 with propylene oxide catalyzed by Trimethylsulfonium bromide in the presence of HBr: a computational studyTheoretical Chemistry accounts40 dayssaveRefWorksSFX Info
Theoretical analysis of the influence of C–H $$\cdots $$ ⋯ O bonds on the NMR constants of uracil in DMSOTheoretical Chemistry accounts40 dayssaveRefWorksSFX Info
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculationsTheoretical Chemistry accounts42 dayssaveRefWorksSFX Info
Energy, orbital and structural stacking landscape of a purine homodimer systemTheoretical Chemistry accounts46 dayssaveRefWorksSFX Info
Theoretical study of both low- and high-temperature $$\gamma $$γ - $${\text {Bi}}_{2}{\text {MoO}}_{6}$$ Bi 2 MoO 6 crystalline phasesTheoretical Chemistry accounts52 dayssaveRefWorksSFX Info
Trans ligand effects on 195 Pt NMR shielding constants of square planar Pt(II) complexesTheoretical Chemistry accounts61 dayssaveRefWorksSFX Info
Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles methodTheoretical Chemistry accounts62 dayssaveRefWorksSFX Info
Searching for distinct classes of atomic and molecular states using convergence and separability criteriaTheoretical Chemistry accounts65 dayssaveRefWorksSFX Info
Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethaneTheoretical Chemistry accounts67 dayssaveRefWorksSFX Info
Benchmark studies on protonated benzene (BZH + ) and water (W n , n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methodsTheoretical Chemistry accounts69 dayssaveRefWorksSFX Info
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFTTheoretical Chemistry accounts70 dayssaveRefWorksSFX Info
Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studiesTheoretical Chemistry accounts71 dayssaveRefWorksSFX Info
DFT study of VOC pollutants catalyzed by optimal Mo x O y : exploration of reaction mechanism of CH 3 R (R=CHO, CH 2 OH) + MoO 2Theoretical Chemistry accounts74 dayssaveRefWorksSFX Info
Revisiting immiscibility through DFT chemical descriptorsTheoretical Chemistry accounts74 dayssaveRefWorksSFX Info
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 bondTheoretical Chemistry accounts74 dayssaveRefWorksSFX Info
Three-center two-electron bonds in the boranes B 2 H 6 and B 3 H 8− from the quantum interference perspectiveTheoretical Chemistry accounts76 dayssaveRefWorksSFX Info
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H 2 O complexTheoretical Chemistry accounts77 dayssaveRefWorksSFX Info
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational studyTheoretical Chemistry accounts79 dayssaveRefWorksSFX Info
Photoionization of pyrrole from the $$B_2$$ B 2 state: a computational study on the effects of Rydberg–valence mixingTheoretical Chemistry accounts85 dayssaveRefWorksSFX Info
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 clusterTheoretical Chemistry accounts88 dayssaveRefWorksSFX Info
Heats of formation for aluminium compounds with EnAt1 and EnAt2Theoretical Chemistry accounts90 dayssaveRefWorksSFX Info
Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculationsTheoretical Chemistry accounts92 dayssaveRefWorksSFX Info
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behaviorTheoretical Chemistry accounts94 dayssaveRefWorksSFX Info
Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pHTheoretical Chemistry accounts95 dayssaveRefWorksSFX Info
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 covalencyTheoretical Chemistry accounts97 dayssaveRefWorksSFX Info
Analyzing the N–H + … π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBOTheoretical Chemistry accounts98 dayssaveRefWorksSFX Info
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approachTheoretical Chemistry accounts99 dayssaveRefWorksSFX Info
Accurate atomic electron affinities calculated by using anionic Gaussian basis setsTheoretical Chemistry accounts103 dayssaveRefWorksSFX Info
Photochemical activation of carbon dioxide in Mg + (CO 2 )(H 2 O) 0,1Theoretical Chemistry accounts108 dayssaveRefWorksSFX Info
What is the nature of bonding in [Fe(CO) 3 (NO)]− and [Fe(CO) 4 ] 2− ?Theoretical Chemistry accounts110 dayssaveRefWorksSFX Info
Quantitative assessment of intramolecular hydrogen bonds in neutral histidineTheoretical Chemistry accounts115 dayssaveRefWorksSFX Info
Effects of Cr doping inδ -MoN: structural, magnetic and spin transport propertiesTheoretical Chemistry accounts115 dayssaveRefWorksSFX Info
Correction to: On fractional charge in molecules and materialsTheoretical Chemistry accounts117 dayssaveRefWorksSFX Info
W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propeneTheoretical Chemistry accounts118 dayssaveRefWorksSFX Info
Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniquesTheoretical Chemistry accounts120 dayssaveRefWorksSFX Info
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophilesTheoretical Chemistry accounts122 dayssaveRefWorksSFX Info
On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approachesTheoretical Chemistry accounts123 dayssaveRefWorksSFX Info
A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyaninsTheoretical Chemistry accounts124 dayssaveRefWorksSFX Info
The aromatic fullerene-like silicon cage with 12 Si 5 pentagons stabilized by a V 3 unitTheoretical Chemistry accounts125 dayssaveRefWorksSFX Info
Coordination’s preference and electronic structure of N -heterocyclic carbene–monometallic complexes: DFT evaluation of σ -bonding and π -backbonding interactionsTheoretical Chemistry accounts125 dayssaveRefWorksSFX Info
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-abstraction reactionsTheoretical Chemistry accounts126 dayssaveRefWorksSFX Info
Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkageTheoretical Chemistry accounts126 dayssaveRefWorksSFX Info
Relativistic effects on the energetic stability of $$\hbox {Pb}_5$$Pb5 clustersTheoretical Chemistry accounts128 dayssaveRefWorksSFX Info
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