Towards bond selective chemistry from first principles: methane on metal surfaces XJ Shen, A Lozano, W Dong, HF Busnengo, XH Yan
Physical Review Letters 112 (4), 046101, 2014
105 2014 Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials A Lozano, B Escribano, E Akhmatskaya, J Carrasco
Physical Chemistry Chemical Physics 19 (15), 10133-10139, 2017
52 2017 Cutting a chemical bond with demon's scissors: Mode-and bond-selective reactivity of methane on metal surfaces A Lozano, XJ Shen, R Moiraghi, W Dong, HF Busnengo
Surface Science 640, 25-35, 2015
51 2015 Adsorption dynamics of H2 on Pd (100) from first principles A Lozano, A Gross, HF Busnengo
Phys. Chem. Chem. Phys. 11 (27), 5814-5822, 2009
41 2009 Nonthermalized precursor-mediated dissociative chemisorption at high catalysis temperatures R Moiraghi, A Lozano, E Peterson, A Utz, W Dong, HF Busnengo
The Journal of Physical Chemistry Letters 11 (6), 2211-2218, 2020
36 2020 Molecular dynamics study of H2 dissociation on H-covered Pd (100) A Lozano, A Groß, HF Busnengo
Physical Review B 81 (12), 121402, 2010
33 2010 Theoretical study of the dissociative adsorption of methane on Ir (111): The role of steps and surface distortions at high temperatures R Moiraghi, A Lozano, HF Busnengo
The Journal of Physical Chemistry C 120 (7), 3946-3954, 2016
27 2016 Lowering Energy Barriers in Surface Reactions through Concerted Reaction Mechanisms S Sakong, C Mosch, A Lozano, HF Busnengo, A Groß
ChemPhysChem 13 (15), 3467–3471, 2012
24 2012 Revealing the Mechanism of Sodium Diffusion in Nax 4 Using an Improved Force Field MR Bonilla, A Lozano, B Escribano, J Carrasco, E Akhmatskaya
The Journal of Physical Chemistry C 122 (15), 8065-8075, 2018
18 2018 Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine NaFePO4 B Escribano, A Lozano, T Radivojević, M Fernández-Pendás, J Carrasco, ...
Theoretical Chemistry Accounts 136 (4), 43, 2017
14 2017 Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine B Escribano, A Lozano, T Radivojević, M Fernández-Pendás, J Carrasco, ...
Theoretical Chemistry Accounts: Theory, Computation, & Modeling 136 (4), 2017
2017 Inside Cover: Lowering Energy Barriers in Surface Reactions through Concerted Reaction Mechanisms (ChemPhysChem 15/2012) S Sakong, C Mosch, A Lozano, HF Busnengo, A Groß
ChemPhysChem 13 (15), 3410-3410, 2012
2012 A single vacancy is enough to spontaneously dissociate H2 on H-covered Pd (100) A Lozano, A Groß, HF Busnengo
Phys. Rev. B 81, 121402R, 2010
2010 Supporting Information: Non-Thermalized Precursor-Mediated Dissociative Chemisorption at High Catalysis Temperatures R Moiraghi, A Lozano, E Peterson, A Utz, W Dong, HF Busnengo
Role of Polymorphism in the Electrochemical Behavior of Electrode Materials for Rechargeable Batteries: a First-Principles Perspective J Carrasco, NA Katcho, O Arcelus, A Lozano
Lowering barriers in surface reactions through concerted reaction mechanisms S Sakong, C Mosch, A Lozano, HF Busnengo, A Groß
First principles based modeling of prospective materials for Sodium-Ion batteries A Lozano, B Escribano, E Akhmatskaya, NA Katcho, J Carrasco
19th European Conference on Mathematics for Industry, 148, 0
ADSORCIÓN DE METANO Y SUS ISOTOPÓLOGOS DEUTERADOS SOBRE Pt (111) A LOZANO, X SHEN, W DONG, HF BUSNENGO
Heriberto Fabio BusnengoInstituto de Física RosarioVerifisert e-postadresse på ifir-conicet.gov.ar