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Search results for: computational chemical physics
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Crystal structure and physical properties of a novel ternary compound La15Mo Ge9
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
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High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
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Pd supported ordered mesoporous hollow carbon spheres (OMHCS) for hydrogen storage
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Assessing therapeutic relevance of biologically interesting, ampholytic substances based on their physicochemical and spectral characteristics with chemometric tools
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Covalent conjugation of graphene oxide with methotrexate and its antitumor activity
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Single-wall carbon nanotubes based anticancer drug delivery system
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Iron filled single-wall carbon nanotubes – A novel ferromagnetic medium
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Carbon nanotubes decorated by mesoporous cobalt oxide as electrode material for lithium-ion batteries
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Bayesian separation algorithm of THz spectral sources applied to D-glucose monohydrate dehydration kinetics
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Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
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Dielectric response of electric-field distortions of the twist-bend nematic phase for LC dimers
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Observation of the de Vries behavior in SmA* phase of a liquid crystal using polarised Raman scattering and infrared spectroscopy
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Origin of the liquid-liquid phase transition for trans-1,2-dichloroethylene observed by IR spectroscopy
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Biaxial order and a rotation of the minor director in the nematic phase of an organo-siloxane tetrapode by the electric field
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Analysis of experimental and simulated vibrational spectra for the antiferroelectric liquid crystal 12OBBB1M6
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The orientational order parameters of a dendritic liquid crystal organo-siloxane tetrapode oligomer, determined using polarized infrared spectroscopy
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The mechanism of tert-butylthiol formation via hydrosulfurization of isobutene catalyzed by superacids (HBF4, HAsF6, and HSbF6)
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Introducing various ligands into superhalogen anions reduces their electronic stabilities
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Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
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The existence and stability of the anions matching the formula (M=Li, Na, K, Be, Mg, Ca, B, Al, Ga)
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The presence of two different central atoms increases the strength of Lewis-Brønsted superacids
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Double amino acid – A novel molecule enabling peptide interpenetrating structures
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Theoretical study of the dipole-bound anion (HPPH3)−
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Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
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An excess electron bound to urea. III. The urea dimer as an electron trap
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
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A dipole-bound dianion
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Is 9-acridinamine anion a dispersion-bound anion?
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Enormously large (approaching 14 eV!) electron binding energies of [HnFn+1]- (n= 1–5, 7, 9, 12) anions
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The correlation-bound anion of p-chloroaniline
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Superhalogen oxidizers capable of ionizing water molecules
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Attaching Be or Mg to BH3 results in the formation of BeBH3 and MgBH3 molecules capable of forming stable anions
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An excess electron bound to urea. I. Canonical and zwitterionic tautomers
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The IP vs. VDE competition as a key factor determining the stability of the MgBX5 (X = F, Cl) compounds
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The existence and gas phase acidity of the HAlnF3n+1 superacids (n=1–4)
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Stable anions formed by organic molecules substituted with superhalogen functional groups
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The acid strength of the HF/AlX3 Lewis-Brønsted complexes involving various electron acceptors as ligands
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Cationic and anionic daughters of AlOH and GaOH. An ab initio study
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A strongly bound OF3- anion and its unstable parent neutral OF3 species
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Is the p-chloroaniline anion bound almost entirely by correlation?
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Is hydrogen capable of playing a central atom role in superhalogen anions?
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Shape resonance of H[sub 2][sup −] anion stabilized in a molecular trap
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The acid strength of the datively bound complexes involving AlF3 lone pair acceptor and various lone pair donors
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AlF4 superhalogen as the trigger-compound initiating the radical-substitution reactions
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Shape resonance of the ethylene anion stabilized in a molecular trap
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The saturation of the excess electron binding energy in AlnF3n+1- (n= 1–5) anions
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Unusual structures of Mg2F5- superhalogen anion
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