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Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]Computational and Theoretical Chemistry275 dayssaveRefWorksSFX Info
The reaction of dimethyl sulfide with the Criegee intermediates CH2OO and (CH3)2COO: Theoretical investigationsComputational and Theoretical Chemistry276 dayssaveRefWorksSFX Info
Improvement of Mo-doping on sulfur-poisoning of Ni catalyst: Activity and selectivity to CO methanationComputational and Theoretical Chemistry276 dayssaveRefWorksSFX Info
The vibronic absorption spectra and electronic states of proflavine in aqueous solutionComputational and Theoretical Chemistry282 dayssaveRefWorksSFX Info
Atmospheric oxidation chemistry of hexafluoroisobutylene initiated by OH radical: Kinetics and mechanismComputational and Theoretical Chemistry287 dayssaveRefWorksSFX Info
Analyzing the interaction energy between dopaminergic agents and DRD2: Is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)?Computational and Theoretical Chemistry288 dayssaveRefWorksSFX Info
Effect of noble metal atoms on adsorption and electronic properties of graphene toward toxic gasComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Chemosensing nature of black phosphorene nanotube towards C14H9Cl5 and C10H5Cl7 molecules – A first-principles insightComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Adsorption and sensing performance of CO, NO and O2 gas on Janus structure WSTe monolayerComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Evaluation of structural properties and antioxidant capacity of Proxison: A DFT investigationComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Tuning the activity of nitrogen mustards with heterocyclic substituents at nitrogen: A DFT studyComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
The nature of the Sulfur-Metallic bonds (Metal = Ni, Pd and Pt) in doped gold nanoclusters: A density functional approachComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Improving the gas sensing performance of MoS2 nanosheets through silver adsorption: A theoretical studyComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Theoretical design and exploration of low-valent uranium metallocenes via manipulating cyclopentadienyl substituentComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Evaluation of structural, spectroscopic, bonding and electronic properties of some organotin(IV)-phosphoric triamide complexes by using help of DFT, QTAIM and Hirshfeld surface investigationsComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Accurate MRCI study of the low-lying electronic states of the AlS moleculeComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
The 1,3-dipolar cycloaddition of adamantine-derived nitrones with maleimides: A computational studyComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Adsorption of NH3 and NO2 molecules on the carbon doped C3N monolayer: A first principles studyComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Structural and electronic properties of PtnSi12 (n = 1–4) clusters: Quantum chemical calculationsComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Out with the old, in with the newComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Probing the halogen bond donation ability of multivalent At-center in AtXn (X = Cl, Br, I; n = 1, 3, 5)⋯H2O/H2S complexesComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Understanding d-orbital participation in alkaline earth metal complexesComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Theoretical Exploration on Phosphorescent Pt(II) Complexes with 2,2'-bipyridine Ligand: Influence of Isotope Effect and Ligand Modification on OLED Quantum YieldComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Structural, Electronic, Vibrational and Optical Properties of All 23 Isolated-Pentagon Rule Isomers of C58N2 Azafullerene; A DFT StudyComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Theoretical study of the hydrogen abstraction reactions from substituted phenolic speciesComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistryComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV-Vis spectraComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Study on Structural, Mechanical, Electronic Properties and Debye temperature of four NbN structuresComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Structures, Energetics, and Kinetics of H-atom Abstraction from Methyl Propionate by Molecular Oxygen: Ab Initio and DFT InvestigationsComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
DFT study of Ni-doped graphene nanosheet as a drug carrier for multiple sclerosis drugsComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Theoretical understanding for anchoring effect of MOFs for lithium-sulfur batteriesComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Collision-Induced Dissociation of Protonated Fentanyl: a DFT StudyComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Hydrogen bonding effects on acidity enhancement of barbiturates and their metabolites in gas and solution phase, a DFT StudyComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Investigation the role of single vacancy defected on the performance of born carbide nanotube as an aspirin drug sensorComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene - A DFT outlookComputational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Expression of Concern on: M. Emin Cinar, Thermal reaction of 1,8-diketone: A computational Study, Computational and Theoretical Chemistry 1170 (2019) 112641, https://doi.org/10.1016/j.comptc.2019.112641Computational and Theoretical Chemistry310 dayssaveRefWorksSFX Info
Theoretical kinetic analysis and molecular dynamic simulations for exploring the dissociation pathways of CF3OHComputational and Theoretical Chemistry333 dayssaveRefWorksSFX Info
Ab initio investigation of the ground and lowest excited states of the YAl moleculeComputational and Theoretical Chemistry333 dayssaveRefWorksSFX Info
Theoretical rationale for the role of the strong halogen bond in the design and synthesis of organic semiconductor materialsComputational and Theoretical Chemistry333 dayssaveRefWorksSFX Info
γ-Cyclodextrin as a capping agent for gold nanoparticlesComputational and Theoretical Chemistry347 dayssaveRefWorksSFX Info
Fe-doped C3N monolayer as a promising SAC for CO oxidation with low temperature and high reactivityComputational and Theoretical Chemistry347 dayssaveRefWorksSFX Info
Inducing proton tunnelling to increase the reactivity of boronic acids towards diols: A quantum biology studyComputational and Theoretical Chemistry347 dayssaveRefWorksSFX Info
Pseudospectral solutions of the Fokker-Planck equation for Pearson diffusion that yields a Kappa distribution; the associated SUSY Schrödinger equationComputational and Theoretical Chemistry350 dayssaveRefWorksSFX Info
Theoretical study of the adsorption of gas molecules on Mg-embedded boron carbide (C3B) nanosheets: Implications for gas sensorsComputational and Theoretical Chemistry353 dayssaveRefWorksSFX Info
Computational studies of selective N-methylation in nicotinamide: Epigenetic reprogramming in cancerComputational and Theoretical Chemistry353 dayssaveRefWorksSFX Info
Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigationComputational and Theoretical Chemistry353 dayssaveRefWorksSFX Info
Acidity enhancement of sulfonic acid derivatives by hydrogen bond networksComputational and Theoretical Chemistry362 dayssaveRefWorksSFX Info
The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIMComputational and Theoretical Chemistry362 dayssaveRefWorksSFX Info
Effect of π-linker extension on property of fluorene-based hole-transporting materials for perovskite solar cellsComputational and Theoretical Chemistry364 dayssaveRefWorksSFX Info
Quantum chemical calculation of intrinsic reaction coordinates from trans to cis structure of fluvoxamineComputational and Theoretical Chemistry365 dayssaveRefWorksSFX Info
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