Advanced Search
Display options
Filter resources
Text Availability
Article type
Publication date
Species
Language
Sex
Age
Showing 1 to 12 of 43 entries
Sorted by: Best Match Show Resources per page
Dissociative and non-dissociative adsorption of O.

Physical chemistry chemical physics : PCCP

Ramos M, Díaz C, Martínez AE, Busnengo HF, Martín F.
PMID: 28393951
Phys Chem Chem Phys. 2017 Apr 19;19(16):10217-10221. doi: 10.1039/c7cp00753a.

The role of spin non-adiabatic effects in the reactivity of O

Cite
Ramos M, Díaz C, Martínez AE, et al. Dissociative and non-dissociative adsorption of O. Phys Chem Chem Phys. 2017;19(16):10217-10221doi: 10.1039/c7cp00753a.
Ramos, M., Díaz, C., Martínez, A. E., Busnengo, H. F., & Martín, F. (2017). Dissociative and non-dissociative adsorption of O. Physical chemistry chemical physics : PCCP, 19(16), 10217-10221. https://doi.org/10.1039/c7cp00753a
Ramos, M, et al. "Dissociative and non-dissociative adsorption of O." Physical chemistry chemical physics : PCCP vol. 19,16 (2017): 10217-10221. doi: https://doi.org/10.1039/c7cp00753a
Ramos M, Díaz C, Martínez AE, Busnengo HF, Martín F. Dissociative and non-dissociative adsorption of O. Phys Chem Chem Phys. 2017 Apr 19;19(16):10217-10221. doi: 10.1039/c7cp00753a. PMID: 28393951.
Copy Download .nbib Format: NLM
Surface temperature dependence of rotational excitation of H(2) scattered from Pd(111).

Physical review letters

Busnengo HF, Dong W, Sautet P, Salin A.
PMID: 11580558
Phys Rev Lett. 2001 Sep 17;87(12):127601. doi: 10.1103/PhysRevLett.87.127601. Epub 2001 Aug 30.

Classical dynamics simulations are performed to study rotational excitation of H(2) scattered from Pd(111), taking into account energy exchange with surface phonons through a 3D surface oscillator model. We show that dynamic trapping, identified recently in the study of...

Cite
Busnengo HF, Dong W, Sautet P, et al. Surface temperature dependence of rotational excitation of H(2) scattered from Pd(111). Phys Rev Lett. 2001;87(12):127601doi: 10.1103/PhysRevLett.87.127601.
Busnengo, H. F., Dong, W., Sautet, P., & Salin, A. (2001). Surface temperature dependence of rotational excitation of H(2) scattered from Pd(111). Physical review letters, 87(12), 127601. https://doi.org/10.1103/PhysRevLett.87.127601
Busnengo, H F, et al. "Surface temperature dependence of rotational excitation of H(2) scattered from Pd(111)." Physical review letters vol. 87,12 (2001): 127601. doi: https://doi.org/10.1103/PhysRevLett.87.127601
Busnengo HF, Dong W, Sautet P, Salin A. Surface temperature dependence of rotational excitation of H(2) scattered from Pd(111). Phys Rev Lett. 2001 Sep 17;87(12):127601. doi: 10.1103/PhysRevLett.87.127601. Epub 2001 Aug 30. PMID: 11580558.
Copy Download .nbib Format: NLM
The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces.

The Journal of chemical physics

Bocan GA, Díez Muiño R, Alducin M, Busnengo HF, Salin A.
PMID: 18433255
J Chem Phys. 2008 Apr 21;128(15):154704. doi: 10.1063/1.2897757.

We study the dissociative adsorption of N(2) on W(100) and W(110) by means of density functional theory and classical dynamics. Working with a full six-dimensional adiabatic potential energy surface (PES), we find that the theoretical results of the dynamical...

Cite
Bocan GA, Díez Muiño R, Alducin M, et al. The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces. J Chem Phys. 2008;128(15):154704doi: 10.1063/1.2897757.
Bocan, G. A., Díez Muiño, R., Alducin, M., Busnengo, H. F., & Salin, A. (2008). The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces. The Journal of chemical physics, 128(15), 154704. https://doi.org/10.1063/1.2897757
Bocan, G A, et al. "The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces." The Journal of chemical physics vol. 128,15 (2008): 154704. doi: https://doi.org/10.1063/1.2897757
Bocan GA, Díez Muiño R, Alducin M, Busnengo HF, Salin A. The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces. J Chem Phys. 2008 Apr 21;128(15):154704. doi: 10.1063/1.2897757. PMID: 18433255.
Copy Download .nbib Format: NLM
Relaxation of hot atoms following H2 dissociation on a Pd111 surface.

The Journal of chemical physics

Pineau N, Busnengo HF, Rayez JC, Salin A.
PMID: 15974760
J Chem Phys. 2005 Jun 01;122(21):214705. doi: 10.1063/1.1924550.

We study the relaxation of hot H atoms produced by dissociation of H2 molecules on the Pd111 surface. Ab initio density-functional theory calculations and the "corrugation reducing procedure" are used to determine the interaction potential for a H atom...

Cite
Pineau N, Busnengo HF, Rayez JC, et al. Relaxation of hot atoms following H2 dissociation on a Pd111 surface. J Chem Phys. 2005;122(21):214705doi: 10.1063/1.1924550.
Pineau, N., Busnengo, H. F., Rayez, J. C., & Salin, A. (2005). Relaxation of hot atoms following H2 dissociation on a Pd111 surface. The Journal of chemical physics, 122(21), 214705. https://doi.org/10.1063/1.1924550
Pineau, N, et al. "Relaxation of hot atoms following H2 dissociation on a Pd111 surface." The Journal of chemical physics vol. 122,21 (2005): 214705. doi: https://doi.org/10.1063/1.1924550
Pineau N, Busnengo HF, Rayez JC, Salin A. Relaxation of hot atoms following H2 dissociation on a Pd111 surface. J Chem Phys. 2005 Jun 01;122(21):214705. doi: 10.1063/1.1924550. PMID: 15974760.
Copy Download .nbib Format: NLM
Density functional theory study of H and H2 interacting with NiAl(110).

The Journal of chemical physics

Riviere P, Busnengo HF, Martin F.
PMID: 15260601
J Chem Phys. 2004 Jul 08;121(2):751-60. doi: 10.1063/1.1747970.

We present results of extensive density functional theory (DFT) calculations for H and H2 interacting with NiAl(110). Continuous representations of the full dimensional potential energy surface (PES) for the H/NiAl(110) and H2/NiAl(110) systems are obtained by interpolation of the...

Cite
Riviere P, Busnengo HF, Martin F. Density functional theory study of H and H2 interacting with NiAl(110). J Chem Phys. 2004;121(2):751-60doi: 10.1063/1.1747970.
Riviere, P., Busnengo, H. F., & Martin, F. (2004). Density functional theory study of H and H2 interacting with NiAl(110). The Journal of chemical physics, 121(2), 751-60. https://doi.org/10.1063/1.1747970
Riviere, P, et al. "Density functional theory study of H and H2 interacting with NiAl(110)." The Journal of chemical physics vol. 121,2 (2004): 751-60. doi: https://doi.org/10.1063/1.1747970
Riviere P, Busnengo HF, Martin F. Density functional theory study of H and H2 interacting with NiAl(110). J Chem Phys. 2004 Jul 08;121(2):751-60. doi: 10.1063/1.1747970. PMID: 15260601.
Copy Download .nbib Format: NLM
Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100).

The Journal of chemical physics

Alducin M, Busnengo HF, Díez Muiño R.
PMID: 19071934
J Chem Phys. 2008 Dec 14;129(22):224702. doi: 10.1063/1.3012354.

We study the dissociative dynamics of O(2) molecules on the Ag(100) surface. Initially, the impinging molecules are either in the spin-triplet ground state or in the spin-singlet excited state. The molecule-surface interaction is obtained in each case by constructing...

Cite
Alducin M, Busnengo HF, Díez Muiño R. Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100). J Chem Phys. 2008;129(22):224702doi: 10.1063/1.3012354.
Alducin, M., Busnengo, H. F., & Díez Muiño, R. (2008). Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100). The Journal of chemical physics, 129(22), 224702. https://doi.org/10.1063/1.3012354
Alducin, M, et al. "Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100)." The Journal of chemical physics vol. 129,22 (2008): 224702. doi: https://doi.org/10.1063/1.3012354
Alducin M, Busnengo HF, Díez Muiño R. Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100). J Chem Phys. 2008 Dec 14;129(22):224702. doi: 10.1063/1.3012354. PMID: 19071934.
Copy Download .nbib Format: NLM
Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces.

The Journal of chemical physics

Xiao Y, Dong W, Busnengo HF.
PMID: 20078177
J Chem Phys. 2010 Jan 07;132(1):014704. doi: 10.1063/1.3265854.

An approach based on reactive force fields is applied to the parametrization of potential energy surface (PES) for chemical reactions on surfaces with a benchmark system, H(2)/Pd(111). We show that a simple reactive force field based on the second...

Cite
Xiao Y, Dong W, Busnengo HF. Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces. J Chem Phys. 2010;132(1):014704doi: 10.1063/1.3265854.
Xiao, Y., Dong, W., & Busnengo, H. F. (2010). Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces. The Journal of chemical physics, 132(1), 014704. https://doi.org/10.1063/1.3265854
Xiao, Y, et al. "Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces." The Journal of chemical physics vol. 132,1 (2010): 014704. doi: https://doi.org/10.1063/1.3265854
Xiao Y, Dong W, Busnengo HF. Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces. J Chem Phys. 2010 Jan 07;132(1):014704. doi: 10.1063/1.3265854. PMID: 20078177.
Copy Download .nbib Format: NLM
Towards bond selective chemistry from first principles: methane on metal surfaces.

Physical review letters

Shen XJ, Lozano A, Dong W, Busnengo HF, Yan XH.
PMID: 24580470
Phys Rev Lett. 2014 Jan 31;112(4):046101. doi: 10.1103/PhysRevLett.112.046101. Epub 2014 Jan 28.

Controlling bond-selective chemical reactivity is of great importance and has a broad range of applications. Here, we present a molecular dynamics study of bond selective reactivity of methane and its deuterated isotopologues (i.e., CH(4-x)D(x), x=0,1,2,3,4) on Ni(111) and Pt(111)...

Cite
Shen XJ, Lozano A, Dong W, et al. Towards bond selective chemistry from first principles: methane on metal surfaces. Phys Rev Lett. 2014;112(4):046101doi: 10.1103/PhysRevLett.112.046101.
Shen, X. J., Lozano, A., Dong, W., Busnengo, H. F., & Yan, X. H. (2014). Towards bond selective chemistry from first principles: methane on metal surfaces. Physical review letters, 112(4), 046101. https://doi.org/10.1103/PhysRevLett.112.046101
Shen, X J, et al. "Towards bond selective chemistry from first principles: methane on metal surfaces." Physical review letters vol. 112,4 (2014): 046101. doi: https://doi.org/10.1103/PhysRevLett.112.046101
Shen XJ, Lozano A, Dong W, Busnengo HF, Yan XH. Towards bond selective chemistry from first principles: methane on metal surfaces. Phys Rev Lett. 2014 Jan 31;112(4):046101. doi: 10.1103/PhysRevLett.112.046101. Epub 2014 Jan 28. PMID: 24580470.
Copy Download .nbib Format: NLM
Environment-driven reactivity of H2 on PdRu surface alloys.

Physical chemistry chemical physics : PCCP

Ramos M, Minniti M, Díaz C, Farías D, Miranda R, Martín F, Martínez AE, Busnengo HF.
PMID: 23921266
Phys Chem Chem Phys. 2013 Sep 28;15(36):14936-40. doi: 10.1039/c3cp52001c.

The dissociative adsorption of molecular hydrogen on Pd(x)Ru(1-x)/Ru(0001) (0 ≤ x ≤ 1) has been investigated by means of He atom scattering, Density Functional Theory and quasi-classical trajectory calculations. Regardless of their surroundings, Pd atoms in the alloy are...

Cite
Ramos M, Minniti M, Díaz C, et al. Environment-driven reactivity of H2 on PdRu surface alloys. Phys Chem Chem Phys. 2013;15(36):14936-40doi: 10.1039/c3cp52001c.
Ramos, M., Minniti, M., Díaz, C., Farías, D., Miranda, R., Martín, F., Martínez, A. E., & Busnengo, H. F. (2013). Environment-driven reactivity of H2 on PdRu surface alloys. Physical chemistry chemical physics : PCCP, 15(36), 14936-40. https://doi.org/10.1039/c3cp52001c
Ramos, M, et al. "Environment-driven reactivity of H2 on PdRu surface alloys." Physical chemistry chemical physics : PCCP vol. 15,36 (2013): 14936-40. doi: https://doi.org/10.1039/c3cp52001c
Ramos M, Minniti M, Díaz C, Farías D, Miranda R, Martín F, Martínez AE, Busnengo HF. Environment-driven reactivity of H2 on PdRu surface alloys. Phys Chem Chem Phys. 2013 Sep 28;15(36):14936-40. doi: 10.1039/c3cp52001c. PMID: 23921266.
Copy Download .nbib Format: NLM
Electronic friction dominates hydrogen hot-atom relaxation on Pd(100).

Physical review letters

Blanco-Rey M, Juaristi JI, Díez Muiño R, Busnengo HF, Kroes GJ, Alducin M.
PMID: 24679290
Phys Rev Lett. 2014 Mar 14;112(10):103203. doi: 10.1103/PhysRevLett.112.103203. Epub 2014 Mar 14.

We study the dynamics of transient hot H atoms on Pd(100) that originated from dissociative adsorption of H2. The methodology developed here, denoted AIMDEF, consists of ab initio molecular dynamics simulations that include a friction force to account for...

Cite
Blanco-Rey M, Juaristi JI, Díez Muiño R, et al. Electronic friction dominates hydrogen hot-atom relaxation on Pd(100). Phys Rev Lett. 2014;112(10):103203doi: 10.1103/PhysRevLett.112.103203.
Blanco-Rey, M., Juaristi, J. I., Díez Muiño, R., Busnengo, H. F., Kroes, G. J., & Alducin, M. (2014). Electronic friction dominates hydrogen hot-atom relaxation on Pd(100). Physical review letters, 112(10), 103203. https://doi.org/10.1103/PhysRevLett.112.103203
Blanco-Rey, M, et al. "Electronic friction dominates hydrogen hot-atom relaxation on Pd(100)." Physical review letters vol. 112,10 (2014): 103203. doi: https://doi.org/10.1103/PhysRevLett.112.103203
Blanco-Rey M, Juaristi JI, Díez Muiño R, Busnengo HF, Kroes GJ, Alducin M. Electronic friction dominates hydrogen hot-atom relaxation on Pd(100). Phys Rev Lett. 2014 Mar 14;112(10):103203. doi: 10.1103/PhysRevLett.112.103203. Epub 2014 Mar 14. PMID: 24679290.
Copy Download .nbib Format: NLM
Commensurate solid-solid phase transitions in self-assembled monolayers of alkylthiolates lying on metal surfaces.

Journal of the American Chemical Society

Wang Y, Solano-Canchaya JG, Alcamí M, Busnengo HF, Martín F.
PMID: 22827341
J Am Chem Soc. 2012 Aug 15;134(32):13224-7. doi: 10.1021/ja305842t. Epub 2012 Aug 06.

A temperature-induced commensurate solid-solid phase transition in self-assembled monolayers (SAMs) of alkylthiolates lying on Pt(111) is predicted from molecular dynamics simulations based on ab initio potential energy surfaces. As the system cools down from room temperature to low enough...

Cite
Wang Y, Solano-Canchaya JG, Alcamí M, et al. Commensurate solid-solid phase transitions in self-assembled monolayers of alkylthiolates lying on metal surfaces. J Am Chem Soc. 2012;134(32):13224-7doi: 10.1021/ja305842t.
Wang, Y., Solano-Canchaya, J. G., Alcamí, M., Busnengo, H. F., & Martín, F. (2012). Commensurate solid-solid phase transitions in self-assembled monolayers of alkylthiolates lying on metal surfaces. Journal of the American Chemical Society, 134(32), 13224-7. https://doi.org/10.1021/ja305842t
Wang, Y, et al. "Commensurate solid-solid phase transitions in self-assembled monolayers of alkylthiolates lying on metal surfaces." Journal of the American Chemical Society vol. 134,32 (2012): 13224-7. doi: https://doi.org/10.1021/ja305842t
Wang Y, Solano-Canchaya JG, Alcamí M, Busnengo HF, Martín F. Commensurate solid-solid phase transitions in self-assembled monolayers of alkylthiolates lying on metal surfaces. J Am Chem Soc. 2012 Aug 15;134(32):13224-7. doi: 10.1021/ja305842t. Epub 2012 Aug 06. PMID: 22827341.
Copy Download .nbib Format: NLM
Lowering energy barriers in surface reactions through concerted reaction mechanisms.

Chemphyschem : a European journal of chemical physics and physical chemistry

Sakong S, Mosch C, Lozano A, Busnengo HF, Gross A.
PMID: 22887698
Chemphyschem. 2012 Oct 22;13(15):3467-71. doi: 10.1002/cphc.201200526. Epub 2012 Aug 07.

Any technologically important chemical reaction typically involves a number of different elementary reaction steps consisting of bond-breaking and bond-making processes. Usually, one assumes that such complex chemical reactions occur in a step-wise fashion where one single bond is made...

Cite
Sakong S, Mosch C, Lozano A, et al. Lowering energy barriers in surface reactions through concerted reaction mechanisms. Chemphyschem. 2012;13(15):3467-71doi: 10.1002/cphc.201200526.
Sakong, S., Mosch, C., Lozano, A., Busnengo, H. F., & Gross, A. (2012). Lowering energy barriers in surface reactions through concerted reaction mechanisms. Chemphyschem : a European journal of chemical physics and physical chemistry, 13(15), 3467-71. https://doi.org/10.1002/cphc.201200526
Sakong, Sung, et al. "Lowering energy barriers in surface reactions through concerted reaction mechanisms." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 13,15 (2012): 3467-71. doi: https://doi.org/10.1002/cphc.201200526
Sakong S, Mosch C, Lozano A, Busnengo HF, Gross A. Lowering energy barriers in surface reactions through concerted reaction mechanisms. Chemphyschem. 2012 Oct 22;13(15):3467-71. doi: 10.1002/cphc.201200526. Epub 2012 Aug 07. PMID: 22887698.
Copy Download .nbib Format: NLM
Showing 1 to 12 of 43 entries