| Nome |
# |
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DFT calculation of NMR delta(Cd-113) in cadmium complexes, file e3ad8919-19f6-da0e-e053-3705fe0a2b96
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454
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Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane, file 078a6495-1f1d-4d46-8c76-043dbcdd5e12
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395
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The Gelling Ability of Some Diimidazolium Salts: Effect of
Isomeric Substitution of the Cation and Anion, file e3ad8916-4d9a-da0e-e053-3705fe0a2b96
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287
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α-d-Glucopyranose Adsorption on a Pd30 Cluster Supported on Boron Nitride Nanotube, file e3ad8919-9a5e-da0e-e053-3705fe0a2b96
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272
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Empathes: A general code for nudged elastic band transition states search, file e3ad8927-1ee2-da0e-e053-3705fe0a2b96
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244
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H2 transformations on graphene supported palladium cluster: Dft-md simulations and neb calculations, file e3ad8924-e824-da0e-e053-3705fe0a2b96
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103
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Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features, file e3ad8927-6cfa-da0e-e053-3705fe0a2b96
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95
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In situ ATR-IR studies in aqueous phase reforming of hydroxyacetone on Pt/ZrO2and Pt/AlO(OH) catalysts: The role of aldol condensation, file e3ad891c-ec63-da0e-e053-3705fe0a2b96
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90
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Chemogenic versus biogenic synthesis of Selenium nanoparticles: a structural characterization, file e3ad8926-f8aa-da0e-e053-3705fe0a2b96
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64
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Biogenic selenium nanoparticles: A fine characterization to unveil their thermodynamic stability, file e3ad8927-0e88-da0e-e053-3705fe0a2b96
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53
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Ultrafast Interface Charge Separation in Carbon Nanodot-Nanotube Hybrids, file e3ad8927-400e-da0e-e053-3705fe0a2b96
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53
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Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane, file 4cdcb5ea-0582-48b2-a5e6-3704bba01da4
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48
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DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts, file e3ad8922-18be-da0e-e053-3705fe0a2b96
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38
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DFT insights into competing mechanisms of guaiacol hydrodeoxygenation on a platinum cluster, file 27bad5a6-6179-40b8-85f9-d5ab7ff0f2e0
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37
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Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters, file e3ad8928-7e51-da0e-e053-3705fe0a2b96
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27
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Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene, file e3ad8928-4156-da0e-e053-3705fe0a2b96
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22
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DFT study on zeolites’ intrinsic Brønsted acidity: The case of BEA, file 877d1ea2-812e-40f2-8554-420df87df8f9
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19
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A computational and experimental investigation of halloysite silicic surface modifications after alkaline treatment, file 06e962cb-c04b-4ac3-bf27-1f4caa28c235
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17
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Modeling of the Halloysite Spiral Nanotube, file e3ad8928-0cc0-da0e-e053-3705fe0a2b96
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17
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DFT Study of Pt Particle Growth inside β-Zeolite Cages, file 73eada5a-3182-4d7d-a5cd-fee6fa74bd8c
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14
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Butene Isomerization on Palladium Surfaces: Time-Dependent Monte Carlo Studies, file b6ea858e-58ef-4ac1-ac13-e966ff9422aa
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13
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Computational Chemistry Tools for Atomic Level Investigation of Clay Composites, file 1822caef-60d3-402d-aac2-e1ada833e09f
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10
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A computational and experimental investigation of the anchoring of organosilanes on the halloysite silicic surface, file 90e0de0a-38b5-4163-9ff8-34a7a876a302
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10
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Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene, file e3ad8919-3257-da0e-e053-3705fe0a2b96
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9
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Theoretical Investigation of Aqueous Phase Reforming of 1,2 Propanediol over a Pt catalyst, file e3ad891b-b5c2-da0e-e053-3705fe0a2b96
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8
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Halloysite Nanotubes and Metal Corrosion Inhibitors: A Computational and Experimental Study, file e3ad8925-2e23-da0e-e053-3705fe0a2b96
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7
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Tributyltin(IV) ferulate, a novel synthetic ferulic acid derivative, induces autophagic cell death in colon cancer cells: From chemical synthesis to biochemical effects, file e3ad8921-737e-da0e-e053-3705fe0a2b96
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6
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DFT and kinetic evidences of the preferential CO oxidation pattern of manganese dioxide catalysts in hydrogen stream (PROX), file e3ad8927-7ec3-da0e-e053-3705fe0a2b96
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6
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Modeling of the Halloysite Spiral Nanotube, file e3ad8918-0b7c-da0e-e053-3705fe0a2b96
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5
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DFT investigation of polyalcohols reforming on palladium cluster, file e3ad891b-a9cd-da0e-e053-3705fe0a2b96
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5
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Computational study of water adsorption on halloysite nanotube in different pH environments, file e3ad8924-e38e-da0e-e053-3705fe0a2b96
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5
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DFT calculation of NMR delta(Cd-113) in cadmium complexes, file e3ad8919-19f5-da0e-e053-3705fe0a2b96
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4
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Investigation of the aqueous transmetalation of pi-allylpalladium with indium: some theoretical and experimental evidence about the nature of allylindium intermediates, file e3ad8919-e227-da0e-e053-3705fe0a2b96
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4
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Supramolecular complexes formed by dimethoxypillar[5]arenes and imidazolium salts: A joint experimental and computational investigation, file e3ad891b-28df-da0e-e053-3705fe0a2b96
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4
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Computational study of metal-free N-doped carbon networks as hydrogenation catalysts, file e3ad891b-cc34-da0e-e053-3705fe0a2b96
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4
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Synthesis, chemical characterization, computational studies and biological activity of organotin(IV) compounds interacting with enzymes involoved in epigenetic regulation. New and potential methodologies for studying molecular interactions, file e3ad891b-d6c7-da0e-e053-3705fe0a2b96
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4
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Palladium clusters on BNNT as catalysts for biomass conversion, file e3ad891b-e3b2-da0e-e053-3705fe0a2b96
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4
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Disclosing the emissive surface traps in green-emitting carbon nanodots, file e3ad8925-dbf1-da0e-e053-3705fe0a2b96
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4
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A computational and experimental investigation of halloysite silicic surface modifications after alkaline treatment, file faaaf2dc-9039-4848-8390-bdd9a0f2068c
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4
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Synthesis, structural and computational study, DNA binding and cytotoxic activity of Cu(II) complexes of 6- and 7-chloro-2-oxo-1,2-dihydroquinoline-3-carbaldehyde-2-furoyl-hydrazones, file e138ba4c-c004-4ab5-b96b-a208a8ad074e
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3
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Growth of sub-nanometric palladium clusters on boron nitride nanotubes: A DFT study, file e3ad8918-e5a4-da0e-e053-3705fe0a2b96
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3
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Solution structure of R2Sn(IV)-β-N-Acetyl-Neuraminate (R=Me, Bu) complexes in D2O and DMSO-d6: experimental NMR and DFT computational study., file e3ad8919-da51-da0e-e053-3705fe0a2b96
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3
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Synthesis, chemical characterization, computational studies and biological activity of new DNA methyltransferases (DNMTs) specific inhibitor. Epigenetic regulation as a new and potential approach to cancer therapy., file e3ad891a-093a-da0e-e053-3705fe0a2b96
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3
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|
Adsorption Studies of Molecules on the Halloysite Surfaces: A Computational and Experimental Investigation, file e3ad891b-811b-da0e-e053-3705fe0a2b96
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3
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CO-PROX on MnO2 catalysts: DFT-based microkinetic and experimental macrokinetic approaches, file f82b0807-cd47-4bab-b8ff-37feb536aa8e
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3
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A computational and experimental investigation of the anchoring of organosilanes on the halloysite silicic surface, file 0ecd9939-9d44-4d58-98aa-59af95a64a69
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2
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Synthesis, chemical characterization and preliminary in vitro antitumor activity
evaluation of new ruthenium(II) complexes with sugar derivatives, file e3ad8916-7326-da0e-e053-3705fe0a2b96
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2
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Investigation of Polyol Adsorption on Ru, Pd, and Re Using vdW Density Functionals, file e3ad8918-0913-da0e-e053-3705fe0a2b96
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2
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null, file e3ad8919-c3bb-da0e-e053-3705fe0a2b96
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2
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A DFT study of the Karplus-type dependence of vicinal 3J(Sn–C-X-C), X=N,O,S, in organotin(IV) compounds: application to conformationally flexible systems, file e3ad8919-f3f1-da0e-e053-3705fe0a2b96
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2
|
|
A Combined Theoretical and Experimental Approach for Platinum Catalyzed 1,2-Propanediol Aqueous Phase Reforming, file e3ad891b-3ce7-da0e-e053-3705fe0a2b96
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2
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|
Tributyltin(IV) ferulate, a novel synthetic ferulic acid derivative, induces autophagic cell death in colon cancer cells: From chemical synthesis to biochemical effects, file e3ad8921-5d3e-da0e-e053-3705fe0a2b96
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2
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|
Symmetric naphthalenediimidequaterthiophenes for electropolymerized electrochromic thin films, file e3ad8926-87ad-da0e-e053-3705fe0a2b96
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2
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Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features, file e3ad8927-566a-da0e-e053-3705fe0a2b96
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2
|
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Density Functional Theory Investigation on the Nucleation and Growth of Small Palladium Clusters on a Hyper-Cross-Linked Polystyrene Matrix, file e3ad8916-c888-da0e-e053-3705fe0a2b96
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1
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Poly(naphthalenediimidequaterthiophene):Poly(hexyilthiophene) Heterojunctions. Efficient Polymer-to-Polymer Electron Transfer Interfaces, file e3ad8917-6948-da0e-e053-3705fe0a2b96
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1
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pi-Conjugated diimidazolium salts: rigid structure to obtain organized materials, file e3ad8918-38e2-da0e-e053-3705fe0a2b96
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1
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A Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), and Re(III): Revisiting the Correlation Between M-M Bond Length and the delta-delta* Transition Energy, file e3ad8919-cfba-da0e-e053-3705fe0a2b96
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1
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Computational study on cesium azide trapped in a cyclopeptidic tubular structure, file e3ad8919-d572-da0e-e053-3705fe0a2b96
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1
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Matrix Isolation Studies and DFT Calculations on Molecular Alkali Metal Bromates, file e3ad8919-f6a9-da0e-e053-3705fe0a2b96
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1
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The characterization of molecular alkaly metal azides, file e3ad891a-0fc7-da0e-e053-3705fe0a2b96
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1
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Synthesis and structural characterisation of germanium(II) halide complexes with neutral N-donor ligands, file e3ad891a-2957-da0e-e053-3705fe0a2b96
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1
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H2 hitting on graphene supported palladium cluster: molecular dynamics simulations, file e3ad891a-a9db-da0e-e053-3705fe0a2b96
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1
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Graph-Based Analysis of Ethylene Glycol Decomposition on a Palladium Cluster, file e3ad891b-5d1f-da0e-e053-3705fe0a2b96
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1
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Growth of Palladium Clusters on a Boron Nitride Nanotube Support, file e3ad891b-a083-da0e-e053-3705fe0a2b96
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1
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NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces, file e3ad891b-a084-da0e-e053-3705fe0a2b96
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1
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Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts, file e3ad891b-e583-da0e-e053-3705fe0a2b96
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1
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N-Doped Carbon Networks: Alternative Materials Tracing New Routes for Activating Molecular Hydrogen, file e3ad8926-48da-da0e-e053-3705fe0a2b96
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1
|
|
Computational study of water adsorption on halloysite nanotube in different pH environments, file e3ad8926-dfc7-da0e-e053-3705fe0a2b96
|
1
|
|
DFT and kinetic evidences of the preferential CO oxidation pattern of manganese dioxide catalysts in hydrogen stream (PROX), file e3ad8927-6a05-da0e-e053-3705fe0a2b96
|
1
|
|
Empathes: A general code for nudged elastic band transition states search, file e3ad8927-db95-da0e-e053-3705fe0a2b96
|
1
|
| Totale |
2.518 |