Author Publications

Export as [feed] Atom [feed] RSS 1.0 [feed] RSS 2.0
Group by: Date | Item Type
Jump to: Article
Number of items: 49.

Article

Bokdam, Menno and Khomyakov, Petr A. and Brocks, Geert and Kelly, Paul J. (2013) Field effect doping of graphene in metal/dielectric/graphene heterostructures: A model based upon first-principles calculations. Physical review B: Condensed matter and materials physics, 87 (7). 075414/1 - 075414/13. ISSN 1098-0121

Brink, Jeroen van den and Brocks, Geert and Morpurgo, Alberto F. (2005) Electronic correlations in oligo-thiophene molecular crystals. Journal of Magnetism and Magnetic Materials, 290-29 (Part 1). pp. 294-297. ISSN 0304-8853

Brocks, G. and Cakir, D. and Bokdam, M. and Jong, M.P. de and Fahlman, M. (2012) Charge equilibration and potential steps in organic semiconductor multilayers. Organic Electronics, 13 (10). pp. 1793-1801. ISSN 1566-1199

Brocks, Geert (1999) Polarons and bipolarons in oligothiophenes: a first principles study. Synthetic Metals, 102 (1-3). pp. 914-915. ISSN 0379-6779

Brocks, Geert and Brink, Jeroen van den and Morpurgo, Alberto F. (2004) Electronic correlations in oligo-acene and -thiopene organic molecular crystals. Physical Review Letters, 93 (14). p. 146405. ISSN 0031-9007

Brocks, Geert and Tol, Arie (1999) Electronic structure of heterocyclic ring chain polymers. Synthetic Metals, 101 (1-3). pp. 516-517. ISSN 0379-6779

Cakir, D. and Bokdam, M. and Jong, M.P. de and Fahlman, M. and Brocks, G. (2012) Modeling charge transfer at organic donor-acceptor semiconductor interfaces. Applied physics letters, 100 (20). p. 203302. ISSN 0003-6951

Craciun, Monica F. and Giovannetti, Gianluca and Rogge, Sven and Brocks, Geert and Morpurgo, Alberto F. and Brink, Jeroen van den (2009) Evidence for the formation of a Mott state in potassium-intercalated pentacene. Physical Review B: Condensed matter and materials physics, 79 (15). p. 155116. ISSN 1098-0121

Er, Süleyman and Wijs, Gilles A. de and Brocks, Geert (2009) DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage. Journal of Physical Chemistry C: Nanomaterials and interfaces, 113 (43). pp. 18962-18967. ISSN 1932-7447

Er, Süleyman and Wijs, Gilles A. de and Brocks, Geert (2009) Hydrogen Storage by Polylithiated Molecules and Nanostructures. Journal of Physical Chemistry C: Nanomaterials and interfaces, 113 (20). pp. 8997-9002. ISSN 1932-7447

Er, Süleyman and Setten, Michiel J. van and Wijs, Gilles A. de and Brocks, Geert (2010) First principles modelling of magnesium titanium hydrides. Journal of physics: Condensed matter, 22 (7). 074208. ISSN 0953-8984

Er, Süleyman and Tiwari, Dhirendra and Wijs, Gilles A. de and Brocks, Geert (2009) Tunable hydrogen storage in magnesium–transition metal compounds: first-principles calculations. Physical Review B: Condensed matter and materials physics, 79 (2). 024105. ISSN 1098-0121

Fahlman, Mats and Sehati, Parisa and Osikowicz, Wojciech and Braun, Slawomir and Jong, Michel P. de and Brocks, Geert (2013) Photoelectron spectroscopy and modeling of interface properties related to organic photovoltaic cells. journal of electron spectroscopy and related phenomena, 190 (Part A). pp. 33-41. ISSN 0368-2048

Gelderen, P. van and Bobbert, P.A. and Kelly, P.J. and Brocks, G. (2000) Parameter-Free Quasiparticle Calculations for YH3. Physical Review Letters, 85 (14). pp. 2989-2992. ISSN 0031-9007

Gelderen, P. van and Bobbert, P.A. and Kelly, P.J. and Brocks, G. and Tolboom, R. (2002) Parameter-free calculation of single-particle electronic excitations in YH3. Physical Review B: Condensed matter and materials physics, 66 (7). 075104/1-075104/13. ISSN 1098-0121

Gelderen, P. van and Kelly, P.J. and Brocks, G. (2003) Structural and dynamical properties of YH3. Physical Review B: Condensed matter and materials physics, 68 (9). 094302/1-094392/13. ISSN 1098-0121

Giovannetti, G. and Khomyakov, P.A. and Brocks, G. and Karpan, V.M. and Brink, J. van den and Kelly, P.J. (2008) Doping Graphene with Metal Contacts. Physical Review Letters, 101 (2). 026803. ISSN 0031-9007

Giovannetti, Gianluca and Brocks, Geert and Brink, Jeroen van den (2008) Ab initio electronic structure and correlations in pristine and potassium-doped molecular crystals of copper phthalocyanine. Physical Review B: Condensed matter and materials physics, 77 (3). 035133. ISSN 1098-0121

Giovannetti, Gianluca and Khomyakov, Petr A. and Brocks, Geert and Kelly, Paul J. and Brink, Jeroen van den (2007) Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations. Physical Review B: Condensed matter and materials physics, 76 (7). 073103. ISSN 1098-0121

Hazrati, E. and Brocks, G. and Wijs, G.A. de (2012) First-Principles Study of LiBH4 Nanoclusters and Their Hydrogen Storage Properties. Journal of physical chemistry C, 116 (34). 18038 - 18047. ISSN 1932-7447

Heimbuch, R.U. and Houselt, A. van and Farmanbar, M. and Brocks, G. and Zandvliet, H.J.W. (2013) Interfering Bloch waves in a 1D electron system. Journal of physics: Condensed matter, 25 . 014014/1 - 014014/5. ISSN 0953-8984

Horst, J.-W. van der and Bobbert, P.A. and Jong, P.H.L. and Michels, M.A.J. and Siebbeles, L.D.A. and Warman, J.M. and Gelinck, G.H. and Brocks, G. (2001) Predicting polarizabilities and lifetimes of excitons on conjugated polymer chains. Chemical Physics Letters, 334 (4-6). pp. 303-308. ISSN 0009-2614

Horst, J.-W. van der and Bobbert, P.A. and Michels, M.A.J. and Brocks, G. and Kelly, P.J. (1999) Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening. Physical Review Letters, 83 (21). pp. 4413-4416. ISSN 0031-9007

Horst, J.-W. van der and Bobbert, P.A. and Michels, M.A.J. and Brocks, G. and Kelly, P.J. (1999) Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene. Synthetic Metals, 101 (1-3). pp. 333-334. ISSN 0379-6779

Horst, J.-W. van der and Bobbert, P.A. and Pasveer, W.F. and Michels, M.A.J. and Brocks, G. and Kelly, P.J. (2002) Excitons in conjugated polymers from first principles. Computer Physics Communications, 147 (1-2). pp. 331-334. ISSN 0010-4655

Karpan, V.M. and Giovannetti, G. and Khomyakov, P.A. and Talanana, M. and Starikov, A.A. and Zwierzycki, M. and Brink, J. van den and Brocks, G. and Kelly, P.J. (2007) Graphite and Graphene as Perfect Spin Filters. Physical Review Letters, 99 (17). p. 176602. ISSN 0031-9007

Karpan, V.M. and Khomyakov, P.A. and Starikov, A.A. and Giovannetti, G. and Zwierzycki, M. and Talanana, M. and Brocks, G. and Brink, J. van den and Kelly, P.J. (2008) Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene. Physical Review B: Condensed matter and materials physics, 78 (19). p. 195419. ISSN 1098-0121

Khomyakov, P.A. and Brocks, G. and Karpan, V.M. and Zwierzycki, M. and Kelly, P.J. (2005) Conductance calculations for quantum wires and interfaces: Mode matching and Green's functions. Physical Review B: Condensed matter and materials physics, 72 (3). 035450. ISSN 1098-0121

Khomyakov, P.A. and Giovannetti, G. and Rusu, P.. and Brocks, G. and Brink, J. van den and Kelly, P.J. (2009) First-principles study of the interaction and charge transfer between graphene and metals. Physical Review B: Condensed matter and materials physics, 79 (19). p. 195425. ISSN 1098-0121

Khomyakov, P.A. and Starikov, A.A. and Brocks, G. and Kelly, P.J. (2010) Nonlinear screening of charges induced in graphene by metal contacts. Physical Review B: Condensed matter and materials physics, 82 (11). p. 115437. ISSN 1098-0121

Khomyakov, Petr A. and Brocks, Geert (2004) Real-space finite-difference method for conductance calculations. Physical Review B: Condensed matter and materials physics, 70 (19). p. 195402. ISSN 1098-0121

Khomyakov, Petr A. and Brocks, Geert (2006) Stability of conductance oscillations in monatomic sodium wires. Physical Review B: Condensed matter and materials physics, 74 (16). p. 165416. ISSN 1098-0121

Lindell, L. and Cakir, D. and Brocks, G. and Fahlman, M. and Braun, S. (2013) Role of intrinsic molecular dipole in energy level alignment of Alq3 and NTCDA. Applied physics letters, 102 . 223301/1 - 223301/4. ISSN 0003-6951

Otalvaro Gutierrez, D.M. and Veening, G.J.T. and Brocks, G. (2012) Self-Assembled Monolayer Induced Au(111) and Ag(111) Reconstructions: Work Functions and Interface Dipole Formation. Journal of physical chemistry C, 116 (14). 7826 - 7837. ISSN 1932-7447

Rusu, Paul C. and Brocks, Geert (2006) Surface Dipoles and Work Functions of Alkylthiolates and Fluorinated Alkylthiolates on Au(111). Journal of Physical Chemistry B: Materials, surfaces, interfaces, & biophysical, 110 (45). pp. 22628-22634. ISSN 1520-6106

Rusu, Paul C. and Giovannetti, Gianluca and Brocks, Geert (2007) Dipole Formation at Interfaces of Alkanethiolate Self-assembled Monolayers and Ag(111). Journal of Physical Chemistry C: Nanomaterials and interfaces, 111 (39). pp. 14448-14456. ISSN 1932-7447

Rusu, Paul C. and Brocks, Geert (2006) Work functions of self-assembled monolayers on metal surfaces by first-principles calculations. Physical Review B: Condensed matter and materials physics, 74 (7). 073414. ISSN 1098-0121

Setten, M.J. van and Popa, V.A. and Wijs, G.A. de and Brocks, G. (2007) Electronic structure and optical properties of lightweight metal hydrides. Physical Review B: Condensed matter and materials physics, 75 (3). 035204. ISSN 1098-0121

Setten, M.J. van and Wijs, G.A. de and Popa, V.A. and Brocks, G. (2005) Ab initio study of Mg(AlH4)2. Physical Review B: Condensed matter and materials physics, 72 . 073107-1. ISSN 1098-0121

Setten, Michiel J. van and Er, Süleyman and Brocks, Geert and Groot, Robert A. de and Wijs, Gilles A. de (2009) First-principles study of the optical properties of MgxTi1-xH2. Physical Review B: Condensed matter and materials physics, 79 (12). p. 125117. ISSN 1098-0121

Setten, Michiel J. van and Wijs, Gilles A. de and Brocks, Geert (2007) Ab initio study of the effects of transition metal doping of Mg2NiH4. Physical Review B: Condensed matter and materials physics, 76 (7). 075125. ISSN 1098-0121

Setten, Michiel J. van and Wijs, Gilles A. de and Brocks, Geert (2008) First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Be(BH4)2. Physical Review B: Condensed matter and materials physics, 77 (16). p. 165115. ISSN 1098-0121

Setten, Michiel J. van and Wijs, Gilles A. de and Brocks, Geert (2007) Model for the Formation Energies of Alanates and Boranates. Journal of Physical Chemistry C: Nanomaterials and interfaces, 111 (26). pp. 9592-9594. ISSN 1932-7447

Setten, Michiel J. van and Wijs, Gilles A. de and Fichtner, Maximilian and Brocks, Geert (2008) A Density Functional Study of α-Mg(BH4)2. Chemistry of Materials, 20 (15). pp. 4952-4956. ISSN 0897-4756

Tran, L.A. and Cakir, D. and Wong, P.K.J. and Preobrajenski, A.B. and Brocks, G. and Wiel, W.G. van der and Jong, M.P. de (2013) Magnetic properties of bcc-F(001)/C60 interfaces for organic spintronics. ACS applied materials and interfaces, 5 (3). 837 - 841. ISSN 1944-8244

Tromp, H.J. and Gelderen, P. van and Kelly, P.J. and Brocks, G. and Bobbert, P.A. (2001) CaB6: A New Semiconducting Material for Spin Electronics. Physical Review Letters, 87 (1). 016401. ISSN 0031-9007

Vanpoucke, Danny E.P. and Brocks, Geert (2008) Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001): A density functional theory study. Physical Review B: Condensed matter and materials physics, 77 (24). p. 241308. ISSN 1098-0121

Wong, P.K. Johnny and Geijn, Elmer van and Zhang, Wen and Starikov, Anton A. and Tran, T. Lan Anh and Sanderink, Johnny G.M. and Siekman, Martin H. and Brocks, Geert and Kelly, Paul J. and Wiel, Wilfred G. van der and Jong, Michel P. de (2013) Crystalline CoFeB/graphite interfaces for carbon spintronics fabricated by solid phase epitaxy. Advanced functional materials, 23 (39). pp. 4933-4940. ISSN 1616-301X

Zwierzycki, M. and Khomyakov, P.A. and Starikov, A.A. and Xia, K. and Talanana, M. and Xu, P.X. and Karpan, V.M. and Marushchenko, I. and Turek, I. and Bauer, E.W. and Brocks, G. and Kelly, P.J. (2010) Calculating scattering matrices by wave function matching. Physica Status Solidi B: Basic research, 245 (4). pp. 623-640. ISSN 0370-1972

This list was generated on Sun Sep 21 05:14:20 2014 CEST.