| Year |
Citation |
Score |
| 2024 |
Orazi V, Ambrusi RE, Morelli A, Juan A, Marchetti JM. DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes. Materials (Basel, Switzerland). 17. PMID 39769835 DOI: 10.3390/ma17246236 |
0.333 |
|
| 2020 |
Arroyave JM, Ambrusi RE, Pronsato ME, Juan A, Pistonesi MF, Centurión ME. Experimental and DFT Studies of Hybrid Silver/Cdots Nanoparticles. The Journal of Physical Chemistry. B. PMID 32134662 DOI: 10.1021/Acs.Jpcb.9B10430 |
0.305 |
|
| 2020 |
Yoosefian M, Etminan N, Juan A, Mirhaji E. Ultra-low concentration protein detection based on phenylalanine–Pd/SWCNT as a high sensitivity nanoreceptor Rsc Advances. 10: 2650-2660. DOI: 10.1039/C9Ra09243A |
0.37 |
|
| 2020 |
Rodríguez-Estupiñán P, Legnoverde MS, Simonetti S, Juan A, Giraldo L, Moreno-Piraján JC, Basaldella EI. Influence of functionalization, surface area and charge distribution of SBA15-based adsorbents on CO (II) and NI (II) removal from aqueous solutions Journal of Environmental Chemical Engineering. 8: 103671. DOI: 10.1016/J.Jece.2020.103671 |
0.395 |
|
| 2020 |
Orazi V, Juan A, González EA, Marchetti JM, Jasen PV. DFT study of ethanol adsorption on CaO(0 0 1) surface Applied Surface Science. 500: 144254. DOI: 10.1016/J.Apsusc.2019.144254 |
0.468 |
|
| 2019 |
Spaltro A, Simonetti S, Laurella S, Ruiz D, Compañy AD, Juan A, Allegretti P. Adsorption of bentazone and imazapyc from water by using functionalized silica: Experimental and computational analysis. Journal of Contaminant Hydrology. 103542. PMID 31471099 DOI: 10.1016/J.Jconhyd.2019.103542 |
0.377 |
|
| 2019 |
Román G, Grau EN, Juan A, Simonetti S. pH dependence of dacarbazine adsorption on activated carbon: DFT study Epl. 126: 58002. DOI: 10.1209/0295-5075/126/58002 |
0.33 |
|
| 2019 |
Grau EN, Román G, Brizuela G, Juan A, Simonetti S. Relevance of silica surface morphology in Ampyra adsorption. Insights from quantum chemical calculations Rsc Advances. 9: 4415-4421. DOI: 10.1039/C8Ra08792J |
0.519 |
|
| 2019 |
Fá AG, Pignanelli F, López-Corral I, Faccio R, Juan A, Nezio MSD. Detection of Oxytetracycline in honey using SERS on silver nanoparticles Trends in Analytical Chemistry. 121: 115673. DOI: 10.1016/J.Trac.2019.115673 |
0.326 |
|
| 2019 |
Ambrusi RE, Arroyave JM, Centurión ME, Nezio MSD, Pistonesi MF, Juan A, Pronsato ME. Density functional theory model for carbon dot surfaces and their interaction with silver nanoparticles Physica E-Low-Dimensional Systems & Nanostructures. 114: 113640. DOI: 10.1016/J.Physe.2019.113640 |
0.406 |
|
| 2019 |
Verdinelli V, Juan A, German E. Ruthenium decorated single walled carbon nanotube for molecular hydrogen storage: A first-principle study International Journal of Hydrogen Energy. 44: 8376-8383. DOI: 10.1016/J.Ijhydene.2019.02.004 |
0.476 |
|
| 2019 |
Schvval AB, Juan A, Cabeza GF. Theoretical study of the role of the interface of Ag4 nanoclusters deposited on TiO2(110) and TiO2(101) Applied Surface Science. 490: 343-351. DOI: 10.1016/J.Apsusc.2019.05.291 |
0.375 |
|
| 2019 |
Grau EN, Román G, Brizuela G, Juan A, Simonetti S. Surface modification vs sorption strength: Study of nedaplatin drug supported on silica Applied Surface Science. 465: 693-699. DOI: 10.1016/J.Apsusc.2018.09.213 |
0.392 |
|
| 2018 |
Spaltro A, Pila M, Simonetti S, Álvarez-Torrellas S, Rodríguez JG, Ruiz D, Compañy AD, Juan A, Allegretti P. Adsorption and removal of phenoxy acetic herbicides from water by using commercial activated carbons: experimental and computational studies. Journal of Contaminant Hydrology. PMID 30342836 DOI: 10.1016/J.Jconhyd.2018.10.003 |
0.397 |
|
| 2018 |
Román G, Noseda Grau E, Díaz Compañy A, Brizuela G, Juan A, Simonetti S. A first-principles study of pristine and Al-doped activated carbon interacting with 5-Fluorouracil anticancer drug. The European Physical Journal. E, Soft Matter. 41: 107. PMID 30219930 DOI: 10.1140/Epje/I2018-11718-4 |
0.414 |
|
| 2018 |
Robina A, Bechthold P, Juan A, Pistonesi C, Pronsato ME. Hydrogen storage in Zr0.9Ti0.1(Ni0.5Cr0.5-xVx)2 Laves phase, with x = 0, 0.125, 0.25, 0.375, 0.5. A theoretical approach International Journal of Hydrogen Energy. 43: 16085-16091. DOI: 10.1016/J.Ijhydene.2018.06.131 |
0.445 |
|
| 2018 |
Sandoval MG, Bechthold PI, Orazi V, Gonzalez EA, Juan A, Jasen PV. The role of Ga in the acetylene adsorption on PdGa intermetallic Applied Surface Science. 435: 568-573. DOI: 10.1016/J.Apsusc.2017.11.140 |
0.399 |
|
| 2018 |
Spaltro A, Simonetti SI, Torrellas SÁ, Rodriguez JG, Ruiz DL, Juan A, Allegretti PE. Adsorption of bentazon on CAT and CARBOPAL activated carbon: Experimental and computational study Applied Surface Science. 433: 487-501. DOI: 10.1016/J.Apsusc.2017.10.011 |
0.367 |
|
| 2017 |
Fá AJG, Orazi V, González EA, Juan A, López-Corral I. DFT study of β-d-glucose adsorption on single-walled carbon nanotubes decorated with platinum. A bonding analysis Applied Surface Science. 423: 542-548. DOI: 10.1016/J.Apsusc.2017.05.227 |
0.456 |
|
| 2017 |
Simonetti S, Tortorella ED, Brizuela G, Juan A. Selectivity of Pd-Functionalized PtNi(111) Surface: cis - 3 - Hexenoic Acid Adsorption Catalysis Letters. 147: 58-61. DOI: 10.1007/S10562-016-1898-Z |
0.437 |
|
| 2017 |
Juan A, Brizuela GP, Simonetti SI. 5-fluorouracil adsorption on hydrated silica: density functional theory based-study Adsorption-Journal of the International Adsorption Society. 23: 321-325. DOI: 10.1007/S10450-016-9853-2 |
0.527 |
|
| 2016 |
Simonetti S, Compañy AD, Brizuela G, Juan A. β-Cristobalite (001) surface as 4-formaminoantipyrine adsorbent: First principle study of the effect on adsorption of surface modification. Colloids and Surfaces. B, Biointerfaces. 148: 287-292. PMID 27619181 DOI: 10.1016/J.Colsurfb.2016.09.006 |
0.505 |
|
| 2016 |
Ambrusi RE, Luna CR, Juan A, Pronsato ME. DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption Rsc Advances. 6: 83926-83941. DOI: 10.1039/C6Ra16604K |
0.467 |
|
| 2016 |
Verdinelli V, Juan A, Marchetti JM, German E. A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage Rsc Advances. 6: 73566-73575. DOI: 10.1039/C6Ra12964A |
0.558 |
|
| 2016 |
Merlino AR, Luna CR, Juan A, Pronsato ME. A DFT study of hydrogen storage in Zr(Cr0.5Ni0.5)2 Laves phase International Journal of Hydrogen Energy. 41: 2700-2710. DOI: 10.1016/J.Ijhydene.2015.10.077 |
0.47 |
|
| 2016 |
López-Corral I, Piriz S, Faccio R, Juan A, Avena M. A van der Waals DFT study of PtH2 systems absorbed on pristine and defective graphene Applied Surface Science. 382: 80-87. DOI: 10.1016/J.Apsusc.2016.04.057 |
0.461 |
|
| 2015 |
Simonetti SI, Juan A, Brizuela GP, Ulacco SB. DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects Advances in Physical Chemistry. 2015: 1-7. DOI: 10.1155/2015/597584 |
0.497 |
|
| 2015 |
Pirillo S, Luna CR, López-Corral I, Juan A, Avena MJ. Geometrical and Electronic Properties of Hydrated Sodium Montmorillonite and Tetracycline Montmorillonite from DFT Calculations Journal of Physical Chemistry C. 119: 16082-16088. DOI: 10.1021/Acs.Jpcc.5B04061 |
0.366 |
|
| 2015 |
Seitz H, Luna C, Juan A, Brizuela G, Irigoyen B. Propylene adsorption on a nonstoichiometric VSbO4(110) surface Journal of Physical Chemistry C. 119: 4967-4975. DOI: 10.1021/Acs.Jpcc.5B00055 |
0.496 |
|
| 2015 |
Gervasoni JL, Jenko M, Poniku B, Belič I, Juan A. Effects of the electron–hole pair in Auger and X-ray photoemission spectroscopy from surfaces of Fe–Si Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions With Materials and Atoms. 354: 313-316. DOI: 10.1016/J.Nimb.2015.01.022 |
0.352 |
|
| 2015 |
Lund KR, Lynn KG, Weber MH, Macchi C, Somoza A, Juan A, Okuniewski MA. Impurity migration and effects on vacancy formation enthalpy in polycrystalline depleted uranium Journal of Nuclear Materials. 466: 343-350. DOI: 10.1016/J.Jnucmat.2015.08.014 |
0.309 |
|
| 2015 |
Simonetti S, Pronsato E, Juan A, Brizuela G, Lam A. Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite (1 1 1) hydroxylated surface: The importance of H-bonding interactions Applied Surface Science. 359: 474-479. DOI: 10.1016/J.Apsusc.2015.10.147 |
0.526 |
|
| 2015 |
D́Alessandro O, Pintos DG, Juan A, Irigoyen B, Sambeth J. A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model Applied Surface Science. 359: 14-20. DOI: 10.1016/J.Apsusc.2015.09.266 |
0.427 |
|
| 2015 |
Simonetti SI, Tortorella ED, Brizuela GP, Juan A. Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study Applied Surface Science. 353: 1164-1169. DOI: 10.1016/J.Apsusc.2015.06.115 |
0.41 |
|
| 2015 |
Schwindt VC, Ardenghi JS, Bechthold P, Juan A, Batic BS, Jenko M, González EA, Jasen PV. Electronic structure and soft magnetic properties of Se/FeSiAl (110) films Applied Surface Science. 354: 401-407. DOI: 10.1016/J.Apsusc.2015.04.122 |
0.548 |
|
| 2014 |
Verdinelli V, Germán E, Luna CR, Marchetti JM, Volpe MA, Juan A. Theoretical Study of Hydrogen Adsorption on Ru-Decorated (8,0) Single-Walled Carbon Nanotube Journal of Physical Chemistry C. 118: 27672-27680. DOI: 10.1021/Jp508183T |
0.534 |
|
| 2014 |
Germán E, Verdinelli V, Luna CR, Juan A, Sholl D. A theoretical study of the effect of Zr-, Nb-doped and vacancy-like defects on H desorption on MgH2 (110) surface Journal of Physical Chemistry C. 118: 4231-4237. DOI: 10.1021/Jp411714D |
0.484 |
|
| 2014 |
Robina A, German E, Pronsato ME, Juan A, Matolinová I, Matolín V. Electronic structure and bonding of small Pd clusters on stoichiometric and reduced SnO2(110) surfaces Vacuum. 106: 86-93. DOI: 10.1016/J.Vacuum.2014.03.016 |
0.462 |
|
| 2014 |
Pirillo S, López-Corral I, Germán E, Juan A. Density functional study of acrolein adsorption on Pt (111) Vacuum. 99: 259-264. DOI: 10.1016/J.Vacuum.2013.06.013 |
0.527 |
|
| 2014 |
López-Corral I, Irigoyen B, Juan A. Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage International Journal of Hydrogen Energy. 39: 8780-8790. DOI: 10.1016/J.Ijhydene.2013.12.032 |
0.513 |
|
| 2014 |
Bechthold PI, Ardenghi JS, Nagel OA, Juan A, Gonzalez EA, Jasen PV. Hydrogen adsorption on PdGa(100), (111) and (1¯1¯1¯) surfaces: A DFT study International Journal of Hydrogen Energy. 39: 2093-2103. DOI: 10.1016/J.Ijhydene.2013.11.077 |
0.56 |
|
| 2014 |
German E, Luna CR, Marchetti JM, Jasen PV, Macchi CE, Juan A. A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface International Journal of Hydrogen Energy. 39: 1732-1739. DOI: 10.1016/J.Ijhydene.2013.11.040 |
0.432 |
|
| 2014 |
Schwindt VC, Ardenghi JS, Bechthold P, González EA, Jasen PV, Juan A, Batic BS, Jenko M. Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study Applied Surface Science. 315: 252-260. DOI: 10.1016/J.Apsusc.2014.07.131 |
0.52 |
|
| 2014 |
Pintos DG, Juan A, Irigoyen BdL. Density functional theory study of water interactions on Mn-doped CeO2(1 1 1) surface Applied Surface Science. 313: 784-793. DOI: 10.1016/J.Apsusc.2014.06.076 |
0.474 |
|
| 2014 |
Germán E, López-Corral I, Pirillo S, Juan A, Brizuela G. A DFT study of cyclopropane adsorption on Pt(1 1 1). Electronic structure and bonding Applied Surface Science. 303: 324-330. DOI: 10.1016/J.Apsusc.2014.02.177 |
0.543 |
|
| 2014 |
Bechthold P, Ardhengi JS, Juan A, González EA, Jasen PV. CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: A DFT study Applied Surface Science. 315: 467-474. DOI: 10.1016/J.Apsusc.2014.01.074 |
0.425 |
|
| 2014 |
Fernández-Werner L, Faccio R, Juan A, Pardo H, Montenegro B, Mombrú ÁW. Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: Surface reactivity and structural properties Applied Surface Science. 290: 180-187. DOI: 10.1016/J.Apsusc.2013.11.029 |
0.338 |
|
| 2013 |
Pintos DG, Juan A, Irigoyen B. Mn-Doped CeO2: DFT+U Study of a Catalyst for Oxidation Reactions Journal of Physical Chemistry C. 117: 18063-18073. DOI: 10.1021/Jp403911B |
0.383 |
|
| 2013 |
Seitz H, Juan A, Brizuela G, Irigoyen B. The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study Journal of Physical Chemistry C. 117: 20548-20556. DOI: 10.1021/Jp4032805 |
0.337 |
|
| 2013 |
Luna CR, German E, Macchi CE, Juan A, Somoza AH. On the perfect MgH2(–Nb,–Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters Journal of Alloys and Compounds. 556: 188-197. DOI: 10.1016/J.Jallcom.2012.12.121 |
0.422 |
|
| 2013 |
Bechthold P, Jasen PV, Ardenghi JS, González EA, Juan A. Ab initio study of CO adsorption on PdGa(1 1 0) Computational Materials Science. 71: 192-196. DOI: 10.1016/J.Commatsci.2013.01.033 |
0.502 |
|
| 2013 |
Bechthold P, Ardenghi S, Schwindt VC, González EA, Jasen PV, Orazi V, Pronsato ME, Juan A. Benzene adsorption on PtCo(1 1 1): A DFT study Applied Surface Science. 282: 17-24. DOI: 10.1016/J.Apsusc.2013.04.095 |
0.532 |
|
| 2012 |
Canto G, Dzib L, Lanz C, Juan A, Brizuela G, Simonetti S. Carbon monoxide adsorption on a nickel iron surface: bonding and electronic structure computational study Molecular Physics. 110: 113-120. DOI: 10.1080/00268976.2011.635606 |
0.546 |
|
| 2012 |
Pistonesi C, Pronsato ME, Bugyi L, Juan A. Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo2C Surfaces Journal of Physical Chemistry C. 116: 24573-24581. DOI: 10.1021/Jp3069317 |
0.423 |
|
| 2012 |
Bechthold P, Jasen P, González E, Juan A. Hydrogen Adsorption on PdGa(110): A DFT Study Journal of Physical Chemistry C. 116: 17518-17524. DOI: 10.1021/Jp302588N |
0.453 |
|
| 2012 |
López-Corral I, Germán E, Juan A, Volpe MA, Brizuela GP. Hydrogen adsorption on palladium dimer decorated graphene: A bonding study International Journal of Hydrogen Energy. 37: 6653-6665. DOI: 10.1016/J.Ijhydene.2012.01.039 |
0.428 |
|
| 2012 |
Pintos DG, Juan A, Irigoyen B. Oxygen vacancy formation on the Ni/Ce0.75Zr0.25O2(111) surface. A DFT+U study International Journal of Hydrogen Energy. 37: 14937-14944. DOI: 10.1016/J.Ijhydene.2011.12.079 |
0.375 |
|
| 2012 |
López-Corral I, Celis Jd, Juan A, Irigoyen B. DFT study of H2 adsorption on Pd-decorated single walled carbon nanotubes with C-vacancies International Journal of Hydrogen Energy. 37: 10156-10164. DOI: 10.1016/J.Ijhydene.2011.12.073 |
0.422 |
|
| 2012 |
González E, Jasen P, Marchetti JM, Brizuela G, Juan A. Density functional and bonding study of hydrogen and platinum adsorption on B2-FeTi (111) slab International Journal of Hydrogen Energy. 37: 2661-2668. DOI: 10.1016/J.Ijhydene.2011.10.071 |
0.531 |
|
| 2012 |
Pistonesi C, Pronsato ME, Bugyi L, Juan A. The adsorption of CO on potassium doped molybdenum carbide surface: An ab-initio study Catalysis Today. 181: 102-107. DOI: 10.1016/J.Cattod.2011.05.035 |
0.438 |
|
| 2012 |
Pirillo S, López-Corral I, Germán E, Juan A. The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure Applied Surface Science. 263: 79-85. DOI: 10.1016/J.Apsusc.2012.08.125 |
0.514 |
|
| 2012 |
Simonetti S, Ulacco S, Brizuela G, Juan A. Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface Applied Surface Science. 258: 5903-5908. DOI: 10.1016/J.Apsusc.2012.02.136 |
0.502 |
|
| 2012 |
Seitz H, Germán E, Juan A, Irigoyen B. Adsorption of ammonia on vanadium–antimony mixed oxides Applied Surface Science. 258: 3617-3623. DOI: 10.1016/J.Apsusc.2011.11.125 |
0.495 |
|
| 2012 |
Simonetti SI, Brizuela G, Juan A. Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin Applied Physics A. 109: 63-68. DOI: 10.1007/S00339-012-7124-Y |
0.479 |
|
| 2011 |
Ganchenkova MG, Borodin VA, Binyukova SY, Gonzalez EA, Jasen PV, Juan A. Advanced materials for hydrogen storage based on iron-palladium intermetallic alloys Inorganic Materials: Applied Research. 2: 172-175. DOI: 10.1134/S2075113311020080 |
0.413 |
|
| 2011 |
Cova FH, Pintos DG, Juan A, Irigoyen BdL. A First-Principles Modeling of Ni Interactions on CeO2−ZrO2 Mixed Oxide Solid Solutions Journal of Physical Chemistry C. 115: 7456-7465. DOI: 10.1021/Jp1108703 |
0.47 |
|
| 2011 |
Pronsato ME, Pistonesi C, Juan A, Farkas AP, Bugyi L, Solymosi F. Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo2C Surfaces Journal of Physical Chemistry C. 115: 2798-2804. DOI: 10.1021/Jp110423W |
0.426 |
|
| 2011 |
López-Corral I, Germán E, Juan A, Volpe MA, Brizuela GP. DFT study of hydrogen adsorption on palladium decorated graphene Journal of Physical Chemistry C. 115: 4315-4323. DOI: 10.1021/Jp110067W |
0.479 |
|
| 2011 |
Marchetti JM, González E, Jasen P, Brizuela G, Juan A. Interaction of hydrogen and platinum over a B2 FeTi (110) Slab International Journal of Hydrogen Energy. 36: 9037-9044. DOI: 10.1016/J.Ijhydene.2011.04.085 |
0.515 |
|
| 2011 |
Simonetti SI, Brizuela GP, Juan A. Theoretical study of cisplatin adsorption on silica Applied Surface Science. 258: 1052-1057. DOI: 10.1016/J.Apsusc.2011.08.124 |
0.501 |
|
| 2011 |
González EA, Jasen PV, Sandoval M, Bechthold P, Juan A, Batic BS, Jenko M. Density functional theory study of selenium adsorption on Fe(1 1 0) Applied Surface Science. 257: 6878-6883. DOI: 10.1016/J.Apsusc.2011.03.022 |
0.496 |
|
| 2010 |
Simonetti S, Brizuela G, Juan A. Multiple hydrogen location in a vacancy region of a FCC iron–nickel-based alloy Molecular Physics. 108: 79-86. DOI: 10.1080/00268970903512847 |
0.493 |
|
| 2010 |
Gesari SB, Pronsato ME, Visintin A, Juan A. Hydrogen Storage in AB2 Laves Phase (A = Zr, Ti; B = Ni, Mn, Cr, V): Binding Energy and Electronic Structure Journal of Physical Chemistry C. 114: 16832-16836. DOI: 10.1021/Jp106036V |
0.452 |
|
| 2010 |
Pistonesi C, Juan A, Farkas AP, Solymosi F. Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface Surface Science. 604: 914-919. DOI: 10.1016/J.Susc.2010.02.020 |
0.503 |
|
| 2010 |
Simonetti S, Lanz C, Brizuela G, Juan A. Study of the 1.25Cr–1Mo–0.25V steel microstructure after a carburization phenomenon Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing. 527: 5755-5760. DOI: 10.1016/J.Msea.2010.06.026 |
0.327 |
|
| 2010 |
Jasen PV, González EA, Brizuela G, Juan A. A bonding study of CO-benzene co-adsorption on Rh(1 1 1) Journal of Molecular Catalysis a-Chemical. 323: 23-27. DOI: 10.1016/J.Molcata.2010.02.031 |
0.511 |
|
| 2010 |
Milberg H, Juan A, Amadeo N, Irigoyen B. The influence of Mg on the C adsorption on Ni( 100): A DFT study Journal of Molecular Catalysis a-Chemical. 315: 171-177. DOI: 10.1016/J.Molcata.2009.09.008 |
0.461 |
|
| 2010 |
Luna CR, Macchi CE, Juan A, Somoza AH. Electronic and bonding properties of MgH2–Nb containing vacancies International Journal of Hydrogen Energy. 35: 12421-12427. DOI: 10.1016/J.Ijhydene.2010.08.111 |
0.47 |
|
| 2010 |
López-Corral I, Germán E, Volpe MA, Brizuela GP, Juan A. Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes International Journal of Hydrogen Energy. 35: 2377-2384. DOI: 10.1016/J.Ijhydene.2009.12.155 |
0.484 |
|
| 2010 |
Simonetti S, Saravia DR, Brizuela G, Juan A. The effects of a hydrogen pair in the electronic structure of the FCC iron containing a vacancy International Journal of Hydrogen Energy. 35: 5957-5962. DOI: 10.1016/J.Ijhydene.2009.12.100 |
0.48 |
|
| 2010 |
Germán E, López-Corral I, Juan A, Brizuela G. Cyclopentene (c-C5H8) adsorption on Si(0 0 1)-2 × 1 and on dimer vacancies on the surface: A theoretical study of the electronic structure and chemical bonding Computational Materials Science. 49: 888-894. DOI: 10.1016/J.Commatsci.2010.06.042 |
0.443 |
|
| 2010 |
Simonetti S, Brizuela G, Juan A. Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(111) surface Applied Surface Science. 256: 6459-6465. DOI: 10.1016/J.Apsusc.2010.04.035 |
0.512 |
|
| 2010 |
Germán E, López-Corral I, Juan A, Brizuela G. A theoretical study of c-C5H8 adsorption on Ge (0 0 1)-2 × 1 and on dimer vacancies on the surface: Electronic structure and bonding Applied Surface Science. 256: 6237-6245. DOI: 10.1016/J.Apsusc.2010.03.148 |
0.511 |
|
| 2009 |
González EA, Jasen PV, Pierini J, Brizuela G, Juan A. THE CO-ADSORPTION OF BENZENE AND CO ON Co(0001) Surface Review and Letters. 16: 749-755. DOI: 10.1142/S0218625X09013104 |
0.477 |
|
| 2009 |
Ardenghi S, González E, Jasen P, Juan A. The hydrogen interaction in an FCC FePd alloy with a vacancy Physica Scripta. 79: 45702. DOI: 10.1088/0031-8949/79/04/045702 |
0.479 |
|
| 2009 |
Gonzalez EA, Jasen PV, Luna R, Bechthold P, Juan A, Brizuela G. The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen Physica B-Condensed Matter. 404: 4216-4220. DOI: 10.1016/J.Physb.2009.08.020 |
0.489 |
|
| 2009 |
Germán E, López-Corral I, Juan A, Brizuela G. A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) Journal of Molecular Catalysis a-Chemical. 314: 28-34. DOI: 10.1016/J.Molcata.2009.08.013 |
0.475 |
|
| 2009 |
Jasen PV, González EA, Luna R, Brizuela G, Juan A. The hydrogen effect in the electronic structure and bonding of the B2 FeAl alloy with a Fe vacancy International Journal of Hydrogen Energy. 34: 9591-9595. DOI: 10.1016/J.Ijhydene.2009.10.014 |
0.481 |
|
| 2009 |
Saravia DR, Juan A, Brizuela G, Simonetti S. Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron International Journal of Hydrogen Energy. 34: 8302-8307. DOI: 10.1016/J.Ijhydene.2009.08.026 |
0.472 |
|
| 2009 |
Gesari SB, Pronsato ME, Juan A. Simulation of hydrogen trapping at defects in Pd International Journal of Hydrogen Energy. 34: 3511-3518. DOI: 10.1016/J.Ijhydene.2009.02.048 |
0.484 |
|
| 2009 |
Gonzalez E, Jasen P, Gonzalez G, Moro L, Juan A. Hydrogen and carbon interaction in a FeNi alloy with a vacancy Physica Status Solidi B-Basic Solid State Physics. 246: 1275-1285. DOI: 10.1002/Pssb.200844443 |
0.506 |
|
| 2008 |
Marchetti JM, González E, Jasen P, Brizuela G, Juan A. HYDROGEN ADSORPTION AND DIFFUSION ON A Pt(111) CLUSTER Surface Review and Letters. 15: 319-327. DOI: 10.1142/S0218625X0801141X |
0.473 |
|
| 2008 |
Simonetti SI, Brizuela GP, Juan A. Comparative study of Fe-C-H interaction near line and point defects in iron structures Surface Review and Letters. 15: 221-226. DOI: 10.1142/S0218625X08011275 |
0.427 |
|
| 2008 |
Simonetti S, Moro L, Brizuela G, Juan A. A computational study of the carburization phenomena in a Fe-Ni alloy Journal of Physics D. 41: 125006. DOI: 10.1088/0022-3727/41/12/125006 |
0.492 |
|
| 2008 |
Pistonesi C, Juan A, Farkas AP, Solymosi F. DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1) Surface Science. 602: 2206-2211. DOI: 10.1016/J.Susc.2008.04.039 |
0.5 |
|
| 2008 |
Germán E, López-Corral I, Juan A, Brizuela G. A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface Journal of Molecular Catalysis a-Chemical. 290: 23-29. DOI: 10.1016/J.Molcata.2008.04.022 |
0.526 |
|
| 2008 |
Moro L, Gonzalez G, Brizuela G, Juan A, Simonetti S. Influence of chromium and vanadium in the mechanical resistance of steels Materials Chemistry and Physics. 109: 212-216. DOI: 10.1016/J.Matchemphys.2007.11.030 |
0.31 |
|
| 2008 |
Pistonesi C, Pronsato E, Juan A. A DFT study of H adsorption on Pt(111) and Pt Ru(111) surfaces Applied Surface Science. 254: 5827-5830. DOI: 10.1016/J.Apsusc.2008.03.167 |
0.549 |
|
| 2008 |
Messina S, Juan A, Larrondo S, Irigoyen B, Amadeo N. Theoretical study of the influence of cation vacancies on the catalytic properties of vanadium antimonate Applied Surface Science. 254: 5837-5843. DOI: 10.1016/J.Apsusc.2008.03.062 |
0.421 |
|
| 2008 |
Germán E, Simonetti S, Pronsato E, Juan A, Brizuela G. c-C5H5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding Applied Surface Science. 254: 5831-5836. DOI: 10.1016/J.Apsusc.2008.03.061 |
0.512 |
|
| 2008 |
Jasen P, González E, González G, Moro L, Juan A. The effect of carbon on the electronic structure of FeNi alloys with a stacking fault Physica Status Solidi B-Basic Solid State Physics. 245: 2771-2778. DOI: 10.1002/Pssb.200844199 |
0.44 |
|
| 2007 |
Simonetti S, Damiani D, Juan A, Brizuela G. THE ADSORPTION AND BONDING OF H2S ON THE α-FeOOH(110) SURFACE Surface Review and Letters. 14: 209-217. DOI: 10.1142/S0218625X0700927X |
0.521 |
|
| 2007 |
Gonzalez EA, Jasen PV, Luna CR, Juan A. Adsorption of hydrogen on β-Ga2O3(100): A theoretical study Surface Review and Letters. 14: 79-86. DOI: 10.1142/S0218625X07009098 |
0.476 |
|
| 2007 |
Jasen PV, Gonzalez EA, Brizuela GP, Nagel OA, González GA, Juan A. A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2NiH4 International Journal of Hydrogen Energy. 32: 4943-4948. DOI: 10.1016/J.Ijhydene.2007.08.011 |
0.464 |
|
| 2007 |
Gesari SB, Pronsato ME, Juan A. Effect of manganese on grain boundary segregation of sulfur in iron Applied Surface Science. 253: 5939-5942. DOI: 10.1016/J.Apsusc.2006.12.113 |
0.415 |
|
| 2007 |
Pistonesi C, Juan A, Irigoyen B, Amadeo N. Theoretical and experimental study of methane steam reforming reactions over nickel catalyst Applied Surface Science. 253: 4427-4437. DOI: 10.1016/J.Apsusc.2006.09.054 |
0.401 |
|
| 2007 |
González EA, Jasen PV, Brizuela G, Juan A, Nieminen R. The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy Physica Status Solidi (B) Basic Research. 244: 3684-3694. DOI: 10.1002/Pssb.200743076 |
0.608 |
|
| 2007 |
Simonetti S, Pronsato ME, Brizuela G, Juan A. The C–C pair in the vicinity of a bcc Fe bulk vacancy: electronic structure and bonding Physica Status Solidi B-Basic Solid State Physics. 244: 610-618. DOI: 10.1002/Pssb.200642410 |
0.478 |
|
| 2006 |
Simonetti S, Damiani D, Brizuela G, Juan A. Sulfur Adsorption On The Goethite (110) Surface Surface Review and Letters. 13: 387-395. DOI: 10.1142/S0218625X06008359 |
0.487 |
|
| 2006 |
Marchetti JM, Segui S, Gervasoni JL, Juan A, Abriata JP. Volume and heat of solution of hydrogen in rare earths from proton screening charges Journal of Physics and Chemistry of Solids. 67: 1692-1696. DOI: 10.1016/J.Jpcs.2006.03.005 |
0.365 |
|
| 2006 |
Simonetti S, Moro L, Brizuela G, Juan A. The interaction of carbon and hydrogen in a α-Fe divacancy International Journal of Hydrogen Energy. 31: 1318-1325. DOI: 10.1016/J.Ijhydene.2005.11.019 |
0.496 |
|
| 2006 |
Gesari S, Irigoyen B, Juan A. Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study Applied Surface Science. 253: 1939-1945. DOI: 10.1016/J.Apsusc.2006.03.040 |
0.402 |
|
| 2006 |
Simonetti S, Jasen P, Gonzalez E, Juan A, Brizuela G. A bonding study of c-C5H8 adsorption on Pt(1 1 1) Applied Surface Science. 252: 7515-7522. DOI: 10.1016/J.Apsusc.2005.09.002 |
0.389 |
|
| 2006 |
Jasen PV, Gonzalez EA, Juan A, Brizuela G. Benzene and NO on a Ru(0 0 1) surface: Electronic structure and bonding Applied Surface Science. 252: 2108-2114. DOI: 10.1016/J.Apsusc.2005.03.138 |
0.517 |
|
| 2005 |
Gesari SB, Irigoyen BL, Juan A. Binding Energy Of Hydrogen To Mixed And Screw Dislocation Surface Review and Letters. 12: 227-232. DOI: 10.1142/S0218625X05006986 |
0.435 |
|
| 2005 |
Jasen PV, Gonzalez EA, Castellani NJ, Juan A. Theoretical study of hydrogen adsorption on FePd face-centered cubic alloy surfaces Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.235422 |
0.51 |
|
| 2005 |
Gonzalez EA, Jasen PV, Juan A, Collins SE, Baltanás MA, Bonivardi AL. Hydrogen adsorption on β-Ga2O3(1 0 0) surface containing oxygen vacancies Surface Science. 575: 171-180. DOI: 10.1016/J.Susc.2004.11.018 |
0.376 |
|
| 2005 |
Simonetti S, Pistonesi C, Juan A, Brizuela G. The multiple hydrogen location near a α-Fe vacancy Journal of Physics and Chemistry of Solids. 66: 1240-1246. DOI: 10.1016/J.Jpcs.2005.04.004 |
0.496 |
|
| 2005 |
Irigoyen B, Juan A, Larrondo S, Amadeo N. The electronic structure of vanadium antimonate: A theoretical study Catalysis Today. 107: 40-45. DOI: 10.1016/J.Cattod.2005.07.055 |
0.354 |
|
| 2005 |
Jasen PV, Gonzalez EA, Castellani NJ, Juan A. A theoretical study of H absorption at a Fe(110)-Pd(100) interface and Fe-Pd alloys Journal of Materials Science. 40: 2775-2782. DOI: 10.1007/S10853-005-2407-8 |
0.365 |
|
| 2004 |
Gesari SB, Pronsato ME, Juan A. Effects Of Sulfur And Carbon On The Electronic Structure And Bonding Of A Grain Boundary In Α-Iron Surface Review and Letters. 11: 145-153. DOI: 10.1142/S0218625X04006001 |
0.429 |
|
| 2004 |
Simonetti S, Moro L, Gonzalez NE, Brizuela G, Juan A. Quantum chemical study of C and H location in an fcc stacking fault International Journal of Hydrogen Energy. 29: 649-658. DOI: 10.1016/S0360-3199(03)00218-0 |
0.416 |
|
| 2004 |
Brizuela G, Simonetti S, Pronsato E, Juan A. The adsorption of methylcyclopentane on Pt(1 1 1) Surface Science. 556: 11-21. DOI: 10.1016/J.Susc.2004.02.037 |
0.544 |
|
| 2004 |
Gonzalez EA, Jasen PV, Castellani NJ, Juan A. The adsorption of hydrogen on face centered tetragonal FePd surfaces Solid State Communications. 131: 81-85. DOI: 10.1016/J.Ssc.2004.04.046 |
0.502 |
|
| 2004 |
Gonzalez EA, Jasen PV, Castellani NJ, Juan A. The effect of interstitial hydrogen on the electronic structure of Fe-Pd alloys Journal of Physics and Chemistry of Solids. 65: 1799-1807. DOI: 10.1016/J.Jpcs.2004.05.008 |
0.434 |
|
| 2004 |
Gesari SB, Pronsato ME, Juan A. Quantum chemical study of sulfur and hydrogen at the Σ=5 BCC Fe grain boundary Journal of Physics and Chemistry of Solids. 65: 1337-1344. DOI: 10.1016/J.Jpcs.2004.03.003 |
0.438 |
|
| 2004 |
Jasen PV, Brizuela G, Padin Z, Gonzalez EA, Juan A. Benzene and carbon monoxide co-adsorption on Pt(1 1 1): A theoretical study Applied Surface Science. 236: 394-405. DOI: 10.1016/J.Apsusc.2004.05.015 |
0.471 |
|
| 2003 |
Jasen PV, Gonzalez EA, Nagel OA, Juan A. The effect of H on the electronic structure of an Fe(110)-Pd(100) interface Surface Review and Letters. 10: 879-888. DOI: 10.1142/S0218625X03005797 |
0.422 |
|
| 2003 |
Gonzalez EA, Brizuela GP, Pistonesi C, Juan A. A theoretical study of a H-H pair on the BCC Fe(100) surface Surface Review and Letters. 10: 661-668. DOI: 10.1142/S0218625X03005372 |
0.38 |
|
| 2003 |
Juan A, Pistonesi C, Garcı́a AJ, Brizuela G. The electronic structure and bonding of a H–H pair in the vicinity of a BCC Fe bulk vacancy International Journal of Hydrogen Energy. 28: 995-1004. DOI: 10.1016/S0360-3199(02)00168-4 |
0.494 |
|
| 2003 |
Simonetti S, Pronsato ME, Brizuela G, Juan A. The electronic effect of carbon and hydrogen in an () edge dislocation core system in bcc iron Applied Surface Science. 217: 56-67. DOI: 10.1016/S0169-4332(03)00582-8 |
0.438 |
|
| 2003 |
Irigoyen B, Juan A, Larrondo S, Amadeo N. The adsorption of toluene on V–Sb oxides. Theoretical aspects Surface Science. 523: 252-266. DOI: 10.1016/S0039-6028(02)02434-2 |
0.501 |
|
| 2003 |
Pronsato ME, Brizuela G, Juan A. The electronic structure of iron hydride Journal of Physics and Chemistry of Solids. 64: 593-597. DOI: 10.1016/S0022-3697(02)00354-2 |
0.444 |
|
| 2002 |
Gesari SB, Pronsato ME, Juan A. Grain Boundary Segregation Of Hydrogen In Bcc Iron: Electronic Structure Surface Review and Letters. 9: 1437-1442. DOI: 10.1142/S0218625X02003998 |
0.485 |
|
| 2002 |
Juan A, Moro L, Brizuela G, Pronsato E. The electronic structure and bonding of an hydrogen pair near a FCC Fe stacking fault International Journal of Hydrogen Energy. 27: 333-338. DOI: 10.1016/S0360-3199(01)00113-6 |
0.479 |
|
| 2002 |
Gesari SB, Pronsato ME, Juan A. The electronic structure and bonding of H pairs at Σ=5 BCC Fe grain boundary Applied Surface Science. 187: 207-217. DOI: 10.1016/S0169-4332(01)00990-4 |
0.494 |
|
| 2001 |
Juan A, Gesari S, Brizuela G, Pronsato ME. A comparative study of the electronic structure of H pairs near a/2[1 1̄ 1] and a[0 1 0] dislocations in bcc Fe Applied Surface Science. 182: 103-114. DOI: 10.1016/S0169-4332(01)00467-6 |
0.47 |
|
| 2001 |
Pronsato ME, Brizuela G, Juan A. The electronic structure and location of H pairs in bcc Fe edge dislocation Applied Surface Science. 173: 368-379. DOI: 10.1016/S0169-4332(01)00021-6 |
0.48 |
|
| 2001 |
Juan A, Irigoyen B, Gesari S. Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe Applied Surface Science. 172: 8-17. DOI: 10.1016/S0169-4332(00)00820-5 |
0.492 |
|
| 2001 |
Irigoyen B, Juan A, Larrondo S, Amadeo N. Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface Journal of Catalysis. 201: 169-182. DOI: 10.1006/Jcat.2001.3244 |
0.479 |
|
| 2000 |
Moro L, Ferullo R, Brizuela G, Juan A. The electronic structure and bonding of hydrogen near a fcc Fe stacking fault Journal of Physics D. 33: 292-298. DOI: 10.1088/0022-3727/33/3/317 |
0.451 |
|
| 2000 |
Bonivardi A, Pistonesi C, Menghini M, Juan A. CO on Pd(100)/SiO2 : a computational study of the effect of CaO on the energetics of adsorption Computational Materials Science. 18: 39-47. DOI: 10.1016/S0927-0256(99)00100-7 |
0.456 |
|
| 2000 |
Belelli PG, Ferreira ML, Juan A, Damiani DE. A theoretic study of the indene adsorption on SiO2 surfaces Computational Materials Science. 17: 61-72. DOI: 10.1016/S0927-0256(99)00088-9 |
0.427 |
|
| 2000 |
Juan A, Damiani D, Pistonesi C. Study of zirconocene and MAO interaction with SiO2 surfaces Applied Surface Science. 161: 417-425. DOI: 10.1016/S0169-4332(00)00295-6 |
0.38 |
|
| 2000 |
Juan A, Brizuela G, Irigoyen B, Gesari S. Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: electronic structure Surface Science. 466: 97-110. DOI: 10.1016/S0039-6028(00)00736-6 |
0.508 |
|
| 2000 |
Irigoyen B, Juan A, Castellani N. CH3 and CH2 oxidation reactions on MoO3(100) : Analysis of the electronic structure Journal of Catalysis. 190: 14-21. DOI: 10.1006/Jcat.1999.2722 |
0.474 |
|
| 2000 |
Ferreira ML, Belelli PG, Juan A, Damiani DE. Theoretical and experimental study of the interaction of methylaluminoxane (MAO)‐low temperature treated silica: Role of trimethylaluminium (TMA) Macromolecular Chemistry and Physics. 201: 1334-1344. DOI: 10.1002/1521-3935(20000801)201:12<1334::Aid-Macp1334>3.0.Co;2-# |
0.356 |
|
| 1999 |
Ferreira ML, Belelli P, Juan A, Damiani DE. MO studies of propylene adsorption on EtInd2ZrCH3+‖SiO2*MAO− Journal of Molecular Catalysis a-Chemical. 148: 127-144. DOI: 10.1016/S1381-1169(99)00028-X |
0.397 |
|
| 1998 |
Pistonesi C, Garcia A, Brizuela G, Juan A. A computational study of H-Fe vacancy interaction Journal of Physics D. 31: 588-594. DOI: 10.1088/0022-3727/31/5/016 |
0.438 |
|
| 1998 |
Irigoyen B, Castellani N, Juan A. Methane oxidation reactions on MoO3(100): A theoretical study Journal of Molecular Catalysis a-Chemical. 129: 297-310. DOI: 10.1016/S1381-1169(97)00192-1 |
0.422 |
|
| 1998 |
Ferreira ML, Damiani DE, Juan A. Semiempirical study of metallocenes adsorption on β-MgCl2 Computational Materials Science. 9: 357-366. DOI: 10.1016/S0927-0256(97)00162-6 |
0.442 |
|
| 1998 |
Ferreira ML, Juan A, Damiani DE. A semiempirical study of propylene adsorption on EtInd2ZrCH3+/SiO2(111) Reaction Kinetics and Catalysis Letters. 64: 139-143. DOI: 10.1007/Bf02475381 |
0.381 |
|
| 1997 |
Gesari S, Irigoyen B, Juan A. Estudio estructural del MoO3 y sus planos cristalinos QuíMica Nova. 20: 99-102. DOI: 10.1590/S0100-40421997000100013 |
0.36 |
|
| 1997 |
Irigoyen B, Ferullo R, Castellani N, Juan A. A molecular orbital study of H interaction with an edge dislocation in Fe bcc Modelling and Simulation in Materials Science and Engineering. 5: 357-363. DOI: 10.1088/0965-0393/5/4/005 |
0.473 |
|
| 1997 |
Ferreira ML, Branda MM, Juan A, Damiani DE. A semi-empirical study on Ziegler Natta catalyst: Concerning the interaction EtInd2ZrCl2/MAO/SiO2 Journal of Molecular Catalysis a-Chemical. 122: 51-60. DOI: 10.1016/S1381-1169(97)00016-2 |
0.396 |
|
| 1997 |
Ferreira ML, Castellani NJ, Damiani DE, Juan A. The Co-adsorption of tetramethylpiperidine and TiCl4 on β-MgCl2. A theoretical study of a Ziegler-Natta pre-catalyst Journal of Molecular Catalysis a-Chemical. 122: 25-37. DOI: 10.1016/S1381-1169(97)00005-8 |
0.441 |
|
| 1996 |
Irigoyen B, Ferullo R, Castellani N, Juan A. The interaction of hydrogen with an Fe vacancy: a molecular orbital simulation Journal of Physics D. 29: 1306-1309. DOI: 10.1088/0022-3727/29/5/025 |
0.501 |
|
| 1996 |
Juan A, Damiani DE. Characterization of RuMo–SiO2 catalysts. A comparative study before and after CO hydrogenation reaction Journal of Materials Chemistry. 6: 1433-1439. DOI: 10.1039/Jm9960601433 |
0.312 |
|
| 1996 |
Cabeza GF, Juan A. The H-FeCo interaction in BCC structure: an ASED-MO approach Computational Materials Science. 6: 254-260. DOI: 10.1016/0927-0256(96)00017-1 |
0.477 |
|
| 1995 |
Irigoyen B, Ferullo R, Castellani N, Juan A. The location of a hydrogen atom and hydrogen molecules in BCC Fe: an ASED-MO approach Modelling and Simulation in Materials Science and Engineering. 3: 319-329. DOI: 10.1088/0965-0393/3/3/003 |
0.479 |
|
| 1994 |
Ferreira ML, Juan A, Castellani NJ, Damiani DE. Molecular orbital studies in the MgCl2-ethyl benzoate-TiCl4 system Journal of Molecular Catalysis. 87: 137-150. DOI: 10.1016/0304-5102(93)E0243-A |
0.426 |
|
| 1993 |
Juan A, Damiani DE, Castellani NJ. Theoretical studies of CO adsorption and dissociation on Ru in presence of Cl or MoO x Catalysis Letters. 19: 43-53. DOI: 10.1007/Bf00765200 |
0.461 |
|
| 1992 |
Juan A, Damiani DE. Alumina-supported Ru-Mo Catalysts for the syngas reaction Catalysis Today. 15: 469-480. DOI: 10.1016/0920-5861(92)85012-B |
0.318 |
|
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