Author Publications

2012

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

Cakir, D. and Bokdam, M. and Jong de, M.P. 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

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

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 . 7826 - 7837. ISSN 1932-7447

2010

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

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

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

2009

Craciun, Monica F. and Giovannetti, Gianluca and Rogge, Sven and Brocks, Geert and Morpurgo, Alberto F. and Brink van den, Jeroen (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 de, Gilles A. 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 de, Gilles A. 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 Tiwari, Dhirendra and Wijs de, Gilles A. 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

Khomyakov, P.A. and Giovannetti, G. and Rusu, P.. and Brocks, G. and Brink van den, J. 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

Setten van, Michiel J. and Er, Süleyman and Brocks, Geert and Groot de, Robert A. and Wijs de, Gilles A. (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

2008

Giovannetti, G. and Khomyakov, P.A. and Brocks, G. and Karpan, V.M. and Brink van den, J. 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 van den, Jeroen (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

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 van den, J. 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

Setten van, Michiel J. and Wijs de, Gilles A. 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 van, Michiel J. and Wijs de, Gilles A. 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

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

2007

Giovannetti, Gianluca and Khomyakov, Petr A. and Brocks, Geert and Kelly, Paul J. and Brink van den, Jeroen (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

Karpan, V.M. and Giovannetti, G. and Khomyakov, P.A. and Talanana, M. and Starikov, A.A. and Zwierzycki, M. and Brink van den, J. 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

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

Setten van, M.J. and Popa, V.A. and Wijs de, G.A. 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 van, Michiel J. and Wijs de, Gilles A. 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 van, Michiel J. and Wijs de, Gilles A. 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

2006

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

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 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

2005

Brink van den, Jeroen 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

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

Setten van, M.J. and Wijs de, G.A. 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

2004

Brocks, Geert and Brink van den, Jeroen 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

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

2003

Gelderen van, P. 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

2002

Gelderen van, P. 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

Horst van der, J.-W. 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

2001

Horst van der, J.-W. 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

Tromp, H.J. and Gelderen van, P. 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

2000

Gelderen van, P. 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

1999

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

Horst van der, J.-W. 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 van der, J.-W. 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