http://www.cnr.it/ontology/cnr/individuo/parolaChiave/9638
DFT calculations
- Label
- DFT calculations (literal)
- Membro di
- Keywords of "The metallic nature of epitaxial silicene monolayers on Ag(111)" (Insieme di parole chiave)
- Keywords of "Combined theoretical and spectroscopic Raman study of 3,4-ethylenedioxy and S,S-dioxide substituted terthiophenes and their parent polymers" (Insieme di parole chiave)
- Keywords of "FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12 K" (Insieme di parole chiave)
- Keywords of "Effects of the bridging ligands on the molecular and electronic structure of Fe2(CO)9 derivatives" (Insieme di parole chiave)
- Keywords of "As-75 NQR signature of the isoelectronic nature of ruthenium for iron substitution in LaFe1-xRuxAsO" (Insieme di parole chiave)
- Parole chiave di "Protonation of antamanide: Experimental and theoretical study" (Insieme di parole chiave)
- Parole chiave di "Mechanistic study of the protonation of [(k3-P,P,P-NP3)Ir(H)3] [NP3 = N(CH2CH2PPh2)3] by HBF4 and fluorinated alcohols through combined NMR, IR and DFT techniques" (Insieme di parole chiave)
- Parole chiave di "Film Structure of Epitaxial Graphene Oxide on SiC: Insight on the Relationship Between Interlayer Spacing, Water Content, and Intralayer Structure" (Insieme di parole chiave)
- Keywords of "Infrared spectra of bis(trifluoromethanesulfonyl)imide based ionic liquids: Experiments and DFT simulations" (Insieme di parole chiave)
- Keywords of "Complexation of Li+ with antamanide: an experimental and theoretical study" (Insieme di parole chiave)
- Keywords of "A vibrational spectroscopic and modeling study of poly(2,5-benzimidazole) (ABPBI) e Phosphoric acid interactions in high temperature PEFC membranes" (Insieme di parole chiave)
- Keywords of "Electrochemical, EPR and computational results on [Fe2Cp 2(CO)2-based complexes with a bridging hydrocarbyl ligand" (Insieme di parole chiave)
- Keywords of "Experimental and theoretical study on interaction of the potassium cation with antamanide" (Insieme di parole chiave)
- Parole chiave di "The reaction of spiro[indoline-naphthopyrans] with nitrose oxides. Not a case of biradical double trapping." (Insieme di parole chiave)
- Parole chiave di "Chiral Co(II) Metal-Organic Framework in the Heterogeneous Catalytic Oxidation of Alkenes under Aerobic and Anaerobic Conditions" (Insieme di parole chiave)
- Parole chiave di "Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine" (Insieme di parole chiave)
- Parole chiave di "A Theoretical Analysis of Bonding and Stereochemical Trends in Doubly Bridged Cu(I)-Cu(I) Dimers" (Insieme di parole chiave)
- Keywords of "Characterization of polymorphic ampicillin forms" (Insieme di parole chiave)
- Keywords of "Hydrogen-bonding effects on the properties of phenoxyl radicals. An EPR, kinetic, and computational study" (Insieme di parole chiave)
- Parole chiave di "Extraction and theoretical study on complexation of the strontium cation with antamanide" (Insieme di parole chiave)
- Parole chiave di "Experimental and theoretical study on interaction of the barium cation with antamanide" (Insieme di parole chiave)
- Parole chiave di "Water-assisted H-H bond splitting mediated by [CpRu(PTA)2Cl] (PTA=1,3,5-triaza-7-phosphaadamantane). A DFT analysis." (Insieme di parole chiave)
- Parole chiave di "Digging into the mechanism of oxidative Pd(II)-catalyzed aminations" (Insieme di parole chiave)
- Parole chiave di "Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group: Good Agreement between Theory and Experiment" (Insieme di parole chiave)
- Keywords of "Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces" (Insieme di parole chiave)
- Keywords of "Conformations of Banana-Shaped Molecules Studied by 2H NMR Spectroscopy in Liquid Crystalline Solvents" (Insieme di parole chiave)
- Keywords of "Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes" (Insieme di parole chiave)
- Keywords of "Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A." (Insieme di parole chiave)
- Keywords of "A copper(II)-copper(II) bond in a dimeric molecule of a mineral" (Insieme di parole chiave)
- Parole chiave di "Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [CpRu(PTA)2Cl] (Cp = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane)" (Insieme di parole chiave)
- Keywords of "Palladium-Arene Interactions in Catalytic Intermediates: an Experimental and Theoretical Investigation of the Soft Rearrangement between eta1 and eta2 Coordination Modes" (Insieme di parole chiave)
- Value
- DFT calculations (literal)
Incoming links:
- Ha membro
- Parole chiave di "Protonation of antamanide: Experimental and theoretical study" (Insieme di parole chiave)
- Parole chiave di "Water-assisted H-H bond splitting mediated by [CpRu(PTA)2Cl] (PTA=1,3,5-triaza-7-phosphaadamantane). A DFT analysis." (Insieme di parole chiave)
- Keywords of "Complexation of Li+ with antamanide: an experimental and theoretical study" (Insieme di parole chiave)
- Parole chiave di "Experimental and theoretical study on interaction of the barium cation with antamanide" (Insieme di parole chiave)
- Parole chiave di "Film Structure of Epitaxial Graphene Oxide on SiC: Insight on the Relationship Between Interlayer Spacing, Water Content, and Intralayer Structure" (Insieme di parole chiave)
- Keywords of "Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces" (Insieme di parole chiave)
- Keywords of "Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes" (Insieme di parole chiave)
- Keywords of "Electrochemical, EPR and computational results on [Fe2Cp 2(CO)2-based complexes with a bridging hydrocarbyl ligand" (Insieme di parole chiave)
- Keywords of "Hydrogen-bonding effects on the properties of phenoxyl radicals. An EPR, kinetic, and computational study" (Insieme di parole chiave)
- Keywords of "Characterization of polymorphic ampicillin forms" (Insieme di parole chiave)
- Keywords of "Experimental and theoretical study on interaction of the potassium cation with antamanide" (Insieme di parole chiave)
- Parole chiave di "Extraction and theoretical study on complexation of the strontium cation with antamanide" (Insieme di parole chiave)
- Keywords of "As-75 NQR signature of the isoelectronic nature of ruthenium for iron substitution in LaFe1-xRuxAsO" (Insieme di parole chiave)
- Parole chiave di "Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine" (Insieme di parole chiave)
- Keywords of "Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A." (Insieme di parole chiave)
- Keywords of "A copper(II)-copper(II) bond in a dimeric molecule of a mineral" (Insieme di parole chiave)
- Parole chiave di "Chiral Co(II) Metal-Organic Framework in the Heterogeneous Catalytic Oxidation of Alkenes under Aerobic and Anaerobic Conditions" (Insieme di parole chiave)
- Parole chiave di "Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group: Good Agreement between Theory and Experiment" (Insieme di parole chiave)
- Parole chiave di "Digging into the mechanism of oxidative Pd(II)-catalyzed aminations" (Insieme di parole chiave)
- Keywords of "Combined theoretical and spectroscopic Raman study of 3,4-ethylenedioxy and S,S-dioxide substituted terthiophenes and their parent polymers" (Insieme di parole chiave)
- Keywords of "FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12 K" (Insieme di parole chiave)
- Keywords of "Infrared spectra of bis(trifluoromethanesulfonyl)imide based ionic liquids: Experiments and DFT simulations" (Insieme di parole chiave)
- Keywords of "Palladium-Arene Interactions in Catalytic Intermediates: an Experimental and Theoretical Investigation of the Soft Rearrangement between eta1 and eta2 Coordination Modes" (Insieme di parole chiave)
- Parole chiave di "Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [CpRu(PTA)2Cl] (Cp = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane)" (Insieme di parole chiave)
- Keywords of "A vibrational spectroscopic and modeling study of poly(2,5-benzimidazole) (ABPBI) e Phosphoric acid interactions in high temperature PEFC membranes" (Insieme di parole chiave)
- Parole chiave di "A Theoretical Analysis of Bonding and Stereochemical Trends in Doubly Bridged Cu(I)-Cu(I) Dimers" (Insieme di parole chiave)
- Keywords of "The metallic nature of epitaxial silicene monolayers on Ag(111)" (Insieme di parole chiave)
- Keywords of "Effects of the bridging ligands on the molecular and electronic structure of Fe2(CO)9 derivatives" (Insieme di parole chiave)
- Parole chiave di "Mechanistic study of the protonation of [(k3-P,P,P-NP3)Ir(H)3] [NP3 = N(CH2CH2PPh2)3] by HBF4 and fluorinated alcohols through combined NMR, IR and DFT techniques" (Insieme di parole chiave)
- Parole chiave di "The reaction of spiro[indoline-naphthopyrans] with nitrose oxides. Not a case of biradical double trapping." (Insieme di parole chiave)
- Keywords of "Conformations of Banana-Shaped Molecules Studied by 2H NMR Spectroscopy in Liquid Crystalline Solvents" (Insieme di parole chiave)
