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Author Bussmann-Holder, A.; Dalal, N.; Michel, K.H. pdf  doi
openurl 
  Title Polarizability induced cooperative proton ordering, coexistence of order/disorder and displacive dynamics and isotope effects in hydrogen-bonded systems Type A1 Journal article
  Year 2000 Publication The journal of physics and chemistry of solids T2 – Williamsburg Workshop on Ferroelectrics 99, JAN 31-FEB 03, 1999, WILLIAMSBURG, VIRGINIA Abbreviated Journal J Phys Chem Solids  
  Volume 61 Issue 2 Pages 271-274  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Despite the general belief that hydrogen-bonded ferro- and antiferroelectrics undergo a pure order/disorder transition at the structural instability, new NMR data and a new theoretical concept yield convincing evidence that a pronounced displacive component is present in these systems, which modifies substantially the temperature dependencies of the tunnel and lattice mode frequencies. The experiments and their interpretation are presented. (C) 1999 Elsevier Science Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Pergamon-elsevier science ltd Place of Publication Oxford Editor  
  Language Wos 000084147000020 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 2.059 Times cited 8 Open Access  
  Notes Approved Most recent IF: 2.059; 2000 IF: 1.003  
  Call Number UA @ lucian @ c:irua:103469 Serial 2660  
Permanent link to this record
 
 
Author Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO Type A1 Journal article
  Year 2013 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids  
  Volume 74 Issue 1 Pages 45-50  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000311062500009 Publication Date 2012-08-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 2.059 Times cited 36 Open Access  
  Notes Fwo; Bof-Nio Approved Most recent IF: 2.059; 2013 IF: 1.594  
  Call Number UA @ lucian @ c:irua:101782 Serial 3004  
Permanent link to this record
 
 
Author Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. pdf  url
doi  openurl
  Title First-principles study of CO and OH adsorption on in-doped ZnO surfaces Type A1 Journal article
  Year 2019 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids  
  Volume 132 Issue Pages 172-181  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to

the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of

the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy

of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher

bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting

in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic

and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic

response upon adsorption of CO.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000472124700023 Publication Date 2019-04-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 2.059 Times cited 7 Open Access Not_Open_Access: Available from 26.04.2021  
  Notes FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; Approved Most recent IF: 2.059  
  Call Number EMAT @ emat @UA @ admin @ c:irua:159656 Serial 5170  
Permanent link to this record
 
 
Author De Beule, C.; Saniz, R.; Partoens, B. pdf  doi
openurl 
  Title Crystalline topological states at a topological insulator junction Type A1 Journal article
  Year 2019 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids  
  Volume 128 Issue 128 Pages 144-151  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000472693100013 Publication Date 2018-01-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (down) 2.059 Times cited Open Access  
  Notes ; ; Approved Most recent IF: 2.059  
  Call Number UA @ admin @ c:irua:161391 Serial 5385  
Permanent link to this record
 
 
Author Cui, W.; Hu, Z.-Y.; Unocic, R.R.; Van Tendeloo, G.; Sang, X. pdf  url
doi  openurl
  Title Atomic defects, functional groups and properties in MXenes Type A1 Journal article
  Year 2021 Publication Chinese Chemical Letters Abbreviated Journal Chinese Chem Lett  
  Volume 32 Issue 1 Pages 339-344  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties (e.g., electron transport, Li' adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000618541800057 Publication Date 2020-04-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1001-8417 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.932 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 1.932  
  Call Number UA @ admin @ c:irua:177568 Serial 6777  
Permanent link to this record
 
 
Author Tso, H.C.; Vasilopoulos, P.; Peeters, F.M. doi  openurl
  Title Coupled electron-hole transport: generalized random-phase approximation and density functional theory Type A1 Journal article
  Year 1994 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 305 Issue Pages 400-404  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994ND67400076 Publication Date 2002-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 5 Open Access  
  Notes Approved PHYSICS, APPLIED 47/145 Q2 #  
  Call Number UA @ lucian @ c:irua:9380 Serial 535  
Permanent link to this record
 
 
Author Leadley, D.R.; Nicholas, R.J.; Singleton, J.; Xu, W.; Peeters, F.M.; Devreese, J.T.; van Bockstal, L.; Herlach, F.; Perenboom, J.A.A.J.; Harris, J.J.; Foxon, C.T. doi  openurl
  Title Disappearance of magnetophonon resonance at high magnetic fields in GaAs-GaAlAs heterojunctions Type A1 Journal article
  Year 1994 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 305 Issue Pages 327-331  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994ND67400061 Publication Date 2002-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 1 Open Access  
  Notes Approved  
  Call Number UA @ lucian @ c:irua:9280 Serial 728  
Permanent link to this record
 
 
Author Ibrahim, I.S.; Peeters, F.M. doi  openurl
  Title Electrons in a periodic magnetic field Type A1 Journal article
  Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 361/362 Issue Pages 341-344  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996UZ03300083 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 3 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:15815 Serial 1020  
Permanent link to this record
 
 
Author Zhang, X.B.; Vasiliev, A.L.; Van Tendeloo, G.; He, Y.; Yu, L.-M.; Thiry, P.A. doi  openurl
  Title EM, XPS and LEED study of deposition of Ag on hydrogenated Si substrate prepared by wet chemical treatments Type A1 Journal article
  Year 1995 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 340 Issue Pages 317-327  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1995TA17600013 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 11 Open Access  
  Notes Approved  
  Call Number UA @ lucian @ c:irua:13319 Serial 1032  
Permanent link to this record
 
 
Author Helm, M.; Peeters, F.M.; de Rosa, F.; Colas, E.; Harbison, J.P.; Florez, L.T. pdf  doi
openurl 
  Title Infrared-spectroscopy of subbands, minibands, and donors in GaAs/AlGaAs superlattices Type A1 Journal article
  Year 1992 Publication Surface science : a journal devoted to the physics and chemistry of interfaces T2 – 9TH INTERNATIONAL CONF ON THE ELECTRONIC PROPERTIES OF TWO-DIMENSIONAL, SYSTEMS ( EP2DS-9 ) / 5TH INTERNATIONAL CONF ON MODULATED SEMICONDUCTOR, STRUCTURES ( MSS-5 ), JUL Abbreviated Journal Surf Sci  
  Volume 263 Issue 1-3 Pages 518-526  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A far-infrared absorption study of electrons in lightly-doped GaAs/Al0.3Ga0.7As superlattices is presented. Both weakly and strongly coupled superlattices are investigated, and the difference between intersubband transitions and transitions between extended minibands is demonstrated. At low temperatures, the absorption spectra are dominated by donor transitions. The 1s-2p(z) transition, which is intimately related to the intersubband transition, is observed. All experimental data are compared to an envelope function calculation for the miniband structure and a variational calculation for the donor energies. Excellent agreement between experiment and theory is achieved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1992HF18600104 Publication Date 2002-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 5 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:103055 Serial 1665  
Permanent link to this record
 
 
Author Goessens, C.; Schryvers, D.; van Landuyt, J.; Amelinckx, S.; de Keyzer, R. doi  openurl
  Title Long period surface ordering of iodine ions in mixed tabular AgBr-AgBrI microcrystals Type A1 Journal article
  Year 1995 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 337 Issue Pages 153-165  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1995RQ74900024 Publication Date 2003-05-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 10 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:13162 Serial 1836  
Permanent link to this record
 
 
Author Blom, F.A.P.; Peeters, F.M.; van de Zanden, K.; van Hove, M. doi  openurl
  Title Magneto-oscillations of the gate current in a laterally modulated two-dimensional electron gas Type A1 Journal article
  Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 361/362 Issue Pages 851-854  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996UZ03300202 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 1 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:15812 Serial 1905  
Permanent link to this record
 
 
Author Shi, J.M.; Peeters, F.M.; Devreese, J.T. doi  openurl
  Title Resonant bound bipolarons in a superlattice in a high magnetic field Type A1 Journal article
  Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 361/362 Issue Pages 397-400  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996UZ03300096 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record  
  Impact Factor (down) 1.925 Times cited Open Access  
  Notes Approved  
  Call Number UA @ lucian @ c:irua:15816 Serial 2884  
Permanent link to this record
 
 
Author Lok, J.G.S.; Geim, A.K.; Maan, J.C.; Marmorkos, I.; Peeters, F.M.; Mori, N.; Eaves, L.; McDonnell, P.; Henini, M.; Sakai, J.W.; Main, P.C. openurl 
  Title Resonant tunneling through D- states Type A1 Journal article
  Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 361/362 Issue Pages 247-250  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996UZ03300061 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record;  
  Impact Factor (down) 1.925 Times cited Open Access  
  Notes Approved INSTRUMENTS & INSTRUMENTATION 31/56 Q3 # NUCLEAR SCIENCE & TECHNOLOGY 9/32 Q2 # PHYSICS, PARTICLES & FIELDS 24/28 Q4 # SPECTROSCOPY 28/43 Q3 #  
  Call Number UA @ lucian @ c:irua:15813 Serial 2894  
Permanent link to this record
 
 
Author Lok, J.G.S.; Geim, A.K.; Maan, J.C.; Marmorkos, I.; Peeters, F.M.; Mori, N.; Eaves, L.; McDonnell, P.; Henini, M.; Sakai, J.W.; Main, P.C.; doi  openurl
  Title Resonant tunnelling through D- states Type A1 Journal article
  Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces T2 – 11th International Conference on the Electronic Properties of 2-Dimensional Systems (EP2DS XI), August 07-11, 1995, Univ. Nottingham, Nottingham, England Abbreviated Journal Surf Sci  
  Volume 362 Issue 1-3 Pages 247-250  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We have studied tunnelling through Si donors incorporated in the quantum well of double barrier resonant tunnelling devices. In addition to a resonance associated with the ground state of a single donor (1s level), a novel donor-related resonance at a smaller binding energy is observed in high magnetic fields where it becomes dominant over the Is resonance. We attribute this novel feature to a D-minus state of a shallow donor.  
  Address  
  Corporate Author Thesis  
  Publisher Elsevier Place of Publication Amsterdam Editor  
  Language Wos A1996UZ03300061 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record  
  Impact Factor (down) 1.925 Times cited Open Access  
  Notes Approved INSTRUMENTS & INSTRUMENTATION 31/56 Q3 # NUCLEAR SCIENCE & TECHNOLOGY 9/32 Q2 # PHYSICS, PARTICLES & FIELDS 24/28 Q4 # SPECTROSCOPY 28/43 Q3 #  
  Call Number UA @ lucian @ c:irua:95892 Serial 2895  
Permanent link to this record
 
 
Author Goldoni, G.; Schweigert, V.; Peeters, F.M. doi  openurl
  Title Stability and dynamical properties of a double-layer Wigner crystal in two dimensions Type A1 Journal article
  Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 361/362 Issue Pages 163-166  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996UZ03300041 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 4 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:15814 Serial 3118  
Permanent link to this record
 
 
Author Shi, J.M.; Peeters, F.M.; Devreese, J.T. doi  openurl
  Title Transition energies of D- centers in a superlattice Type A1 Journal article
  Year 1994 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 305 Issue Pages 220-224  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994ND67400039 Publication Date 2002-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 6 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:9272 Serial 3698  
Permanent link to this record
 
 
Author Matulis, A.; Peeters, F.M.; Vasilopoulos, P. doi  openurl
  Title Two-dimensional tunneling through magnetic barriers Type A1 Journal article
  Year 1994 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 305 Issue Pages 434-437  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994ND67400082 Publication Date 2002-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.925 Times cited 2 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:9379 Serial 3778  
Permanent link to this record
 
 
Author Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. doi  openurl
  Title Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 222 Issue Pages 517-523  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994NN02600016 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 14 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:10255 Serial 36  
Permanent link to this record
 
 
Author Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. pdf  doi
openurl 
  Title Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 226 Issue 5/6 Pages 475-483  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994PE00500008 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 46 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:10256 Serial 37  
Permanent link to this record
 
 
Author Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. pdf  doi
openurl 
  Title Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical Type A1 Journal article
  Year 1996 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 252 Issue 5/6 Pages 398-404  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996UJ45000017 Publication Date 2003-05-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 28 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:12328 Serial 40  
Permanent link to this record
 
 
Author Lamoen, D.; Parrinello, M. openurl 
  Title Geometry and electronic structure of porphyrines and porphyrazines Type A1 Journal article
  Year 1996 Publication Chemical Physics Letters Abbreviated Journal Chem Phys Lett  
  Volume 248 Issue Pages 309  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996TR41900002 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 46 Open Access  
  Notes Approved CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 #  
  Call Number UA @ lucian @ c:irua:15821 Serial 1329  
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. doi  openurl
  Title On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 Type A1 Journal article
  Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 193 Issue 4 Pages 243-250  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1992HZ32800007 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 42 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:4194 Serial 2455  
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 Type A1 Journal article
  Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 189 Issue 6 Pages 529-536  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1992HF18100008 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 50 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:4193 Serial 2685  
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title The rotational partition function of the symmetric top and the effect of K doubling thereon Type A1 Journal article
  Year 1991 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 187 Issue Pages 375-386  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1991GX46000006 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 6 Open Access  
  Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 #  
  Call Number UA @ lucian @ c:irua:713 Serial 2931  
Permanent link to this record
 
 
Author Michel, K.H. doi  openurl
  Title Sequence of orientational phase transitions in solid C60 Type A1 Journal article
  Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 193 Issue Pages 478-480  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1992HZ32900006 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 14 Open Access  
  Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #  
  Call Number UA @ lucian @ c:irua:2971 Serial 2985  
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J. doi  openurl
  Title Structure and infrared spectroscopy of the C11 molecule Type A1 Journal article
  Year 1991 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 187 Issue Pages 367-386  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1991GX46000005 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 42 Open Access  
  Notes Approved  
  Call Number UA @ lucian @ c:irua:718 Serial 3281  
Permanent link to this record
 
 
Author Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. doi  openurl
  Title The structure, energetics, and harmonic vibrations of B3N Type A1 Journal article
  Year 1993 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 201 Issue Pages 54-58  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1993KF37900010 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 20 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:6145 Serial 3302  
Permanent link to this record
 
 
Author Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. doi  openurl
  Title Structures and thermochemistry of B3N3 and B4N4 Type A1 Journal article
  Year 1995 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 232 Issue Pages 289-294  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1995QC33700018 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 35 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:12278 Serial 3320  
Permanent link to this record
 
 
Author Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. openurl 
  Title The study of carbon nanotubes produced by catalytic method Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 223 Issue Pages 329-335  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994NT08000011 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 1.897 Times cited 405 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:10002 Serial 3326  
Permanent link to this record
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