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Author Lamoen, D.; Michel, K.H.
Title Crystal field, orientational order, and lattice contraction in solid C60 Type A1 Journal article
Year 1994 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 101 Issue Pages 1435-1443
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1994NW97900058 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.952 Times cited 39 Open Access
Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #
Call Number UA @ lucian @ c:irua:9361 Serial 554
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 96 Issue 10 Pages 7633-7645
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992HU55700047 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.952 Times cited 59 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4195 Serial 1206
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue 5 Pages 3530-3536
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JL37200072 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.952 Times cited 22 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4197 Serial 1207
Permanent link to this record
 
 
Author Michel, K.H.
Title Molecular structure and orientational ordering in solid C60 Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue 7 Pages 5155-5162
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JR33800062 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.952 Times cited 20 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:2973 Serial 2185
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title On the effect of centrifugal stretching on the rotational partition function of an asymmetric top Type A1 Journal article
Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 95 Issue Pages 8374-8389
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1991GR66500062 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.952 Times cited 12 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:716 Serial 2434
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title On the heat formation of C8 and higher carbon clusters (letter to the editor) Type A1 Journal article
Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 95 Issue Pages 9420-9421
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1991GV82500076 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.952 Times cited 27 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:719 Serial 2437
Permanent link to this record
 
 
Author Lamoen, D.; Persson, B.N.J.
Title Adsorption of potassium and oxygen on graphite: a theoretical study Type A1 Journal article
Year 1998 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 108 Issue Pages 3332-3341
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000074379600032 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 91 Open Access
Notes Approved Most recent IF: 2.965; 1998 IF: 3.147
Call Number UA @ lucian @ c:irua:19420 Serial 64
Permanent link to this record
 
 
Author Nikolaev, A.V.; Prassides, K.; Michel, K.H.
Title Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides Type A1 Journal article
Year 1998 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 108 Issue Pages 4912-4923
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000072588400025 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 14 Open Access
Notes Approved Most recent IF: 2.965; 1998 IF: 3.147
Call Number UA @ lucian @ c:irua:23985 Serial 338
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.; Nikolaev, A.V.
Title Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions Type A1 Journal article
Year 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 116 Issue 23 Pages 10462-10474
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000175905800044 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 12 Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:103350 Serial 578
Permanent link to this record
 
 
Author Singh, S.K.; Neek-Amal, M.; Peeters, F.M.
Title Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy Type A1 Journal article
Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 140 Issue 7 Pages 074304-74309
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000332039900020 Publication Date 2014-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 30 Open Access
Notes ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 2.965; 2014 IF: 2.952
Call Number UA @ lucian @ c:irua:115857 Serial 1002
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C.
Title On the time scale associated with Monte Carlo simulations Type A1 Journal article
Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 141 Issue 20 Pages 204104
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000345641400005 Publication Date 2014-11-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 26 Open Access
Notes Approved Most recent IF: 2.965; 2014 IF: 2.952
Call Number UA @ lucian @ c:irua:120667 Serial 2459
Permanent link to this record
 
 
Author Verberck, B.; Vliegenthart, G.A.; Gompper, G.
Title Orientational ordering in solid C60 fullerene-cubane Type A1 Journal article
Year 2009 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 130 Issue 15 Pages 154510,1-154510,14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000265486300036 Publication Date 2009-04-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 8 Open Access
Notes Approved Most recent IF: 2.965; 2009 IF: 3.093
Call Number UA @ lucian @ c:irua:77258 Serial 2519
Permanent link to this record
 
 
Author Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P.
Title Single chain elasticity and thermoelasticity of polyethylene Type A1 Journal article
Year 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 117 Issue 19 Pages 9028-9036
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000178934700046 Publication Date 2002-10-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 5 Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:103862 Serial 3018
Permanent link to this record
 
 
Author Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R.
Title Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential Type A1 Journal article
Year 2015 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 142 Issue 142 Pages 024902
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000348129700053 Publication Date 2015-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 7 Open Access
Notes ; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; Approved Most recent IF: 2.965; 2015 IF: 2.952
Call Number c:irua:123832 Serial 3267
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H.
Title Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs Type A1 Journal article
Year 2005 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 122 Issue 6 Pages 064310-64314
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000226918100018 Publication Date 2005-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 11 Open Access
Notes Approved Most recent IF: 2.965; 2005 IF: 3.138
Call Number UA @ lucian @ c:irua:102740 Serial 3377
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M.
Title Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite Type A1 Journal article
Year 2007 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 126 Issue 6 Pages 064304,1-15
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000244250200008 Publication Date 2007-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 14 Open Access
Notes Approved Most recent IF: 2.965; 2007 IF: 3.044
Call Number UA @ lucian @ c:irua:63628 Serial 3381
Permanent link to this record
 
 
Author Leys, F.E.; March, N.H.; Lamoen, D.
Title Thermodynamic consistency and integral equations for the liquid structure Type A1 Journal article
Year 2002 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 117 Issue Pages 10726
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000179495000031 Publication Date 2002-12-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record;
Impact Factor (up) 2.965 Times cited Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:41406 Serial 3634
Permanent link to this record
 
 
Author Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D.
Title Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 Type A1 Journal article
Year 2004 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 121 Issue Pages 321
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000222112100035 Publication Date 2004-06-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 7 Open Access
Notes Approved Most recent IF: 2.965; 2004 IF: 3.105
Call Number UA @ lucian @ c:irua:47380 Serial 3830
Permanent link to this record
 
 
Author Nikolaev, A.V.; Lamoen, D.; Partoens, B.
Title Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions Type A1 Journal article
Year 2016 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 145 Issue 145 Pages 014101
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000379584700003 Publication Date 2016-07-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 11 Open Access
Notes A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. Approved Most recent IF: 2.965
Call Number c:irua:134290 Serial 4099
Permanent link to this record
 
 
Author Kandemir, A.; Peeters, F.M.; Sahin, H.
Title Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum Type A1 Journal article
Year 2018 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 149 Issue 8 Pages 084707
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000444035800044 Publication Date 2018-08-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 11 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; Approved Most recent IF: 2.965
Call Number UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 Serial 5115
Permanent link to this record
 
 
Author Ang, F.; Van Passel, S.
Title The sustainable value approach : a clarifying and constructive comment Type A1 Journal article
Year 2010 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 69 Issue 12 Pages 2303-2306
Keywords A1 Journal article; Economics
Abstract Recently, the original benchmarking methodology of the Sustainable Value approach became subjected to serious debate. While Kuosmanen and Kuosmanen (2009b) critically question its validity introducing productive efficiency theory, Figge and Hahn (2009) put forward that the implementation of productive efficiency theory severely conflicts with the original financial economics perspective of the Sustainable Value approach. We argue that the debate is very confusing because the original Sustainable Value approach presents two largely incompatible objectives. Nevertheless, we maintain that both ways of benchmarking could provide useful and moreover complementary insights. If one intends to present the overall resource efficiency of the firm from the investor's viewpoint, we recommend the original benchmarking methodology. If one on the other hand aspires to create a prescriptive tool setting up some sort of reallocation scheme, we advocate implementation of the productive efficiency theory. Although the discussion on benchmark application is certainly substantial, we should avoid the debate to become accordingly narrowed. Next to the benchmark concern, we see several other challenges considering the development of the Sustainable Value approach: (1) a more systematic resource selection, (2) the inclusion of the value chain and (3) additional analyses related to policy in order to increase interpretative power.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000283700900001 Publication Date 2010-07-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 18 Open Access
Notes ; ; Approved Most recent IF: 2.965; 2010 IF: 2.754
Call Number UA @ admin @ c:irua:136760 Serial 6258
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Author Daniels, S.; Bellmore, J.R.; Benjamin, J.R.; Witters, N.; Vangronsveld, J.; Van Passel, S.
Title Quantification of the indirect use value of functional group diversity based on the ecological role of species in the ecosystem Type A1 Journal article
Year 2018 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 153 Issue 153 Pages 181-194
Keywords A1 Journal article; Economics; Engineering Management (ENM)
Abstract An important issue in biodiversity valuation is gaining a better understanding of how biodiversity conservation affects economic activities and human welfare. Quantifying the economic benefits of biodiversity for human well-being is not straightforward. Here, we expand the ecosystem service cascade by (i) attributing a methodology to the different steps of the cascade to assess the effects of changes in functional group diversity on economic activities; (ii) including multiple attributes for defining functional diversity and (iii) integrating a dynamic ecological model simulating complex interactions and feedbacks between species with an economic model assessing the effects of changes in functional group diversity for gross revenues. The stepwise methodological framework integrates a production function approach with a market price-based approach in order to investigate the indirect use value of functional group diversity based on the ecological role of species in the ecosystem. The methodology is applied to estimate the relationship between the gross economic value of Chinook salmon (Pacific Northwest, United States) and the diversity of freshwater macroinvertebrates. The results of our analysis emphasize the importance of biological diversity for sustaining ecosystem goods and services. The analysis provides a tractable framework for quantitatively exploring the economic consequences of changes in functional group diversity.
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Publisher Place of Publication Editor
Language Wos 000443669200016 Publication Date 2018-07-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 2.965 Times cited Open Access
Notes ; The authors would like to thank Ken Bagstad for his valuable comments. The research was made possible with the financial aid from a BOF grant of the Centre for Environmental Sciences (CMK, Hasselt University, BE) (BSFFEEC-R4270). Nele Witters is funded by Research Foundation-Flanders (FWO). Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the U.S. Government. ; Approved Most recent IF: 2.965
Call Number UA @ admin @ c:irua:153598 Serial 6239
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Author Jouzi, Z.; Azadi, H.; Taheri, F.; Zarafshani, K.; Gebrehiwot, K.; Van Passel, S.; Lebailly, P.
Title Organic farming and small-scale farmers : main opportunities and challenges Type A1 Journal article
Year 2017 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 132 Issue Pages 144-154
Keywords A1 Journal article; Economics; Engineering Management (ENM)
Abstract Producing enough food to meet the needs of a growing population has always been the greatest concern of food policy-makers around the world. Given the increasing attention to organic farming (OF), we conducted this study to investigate the main opportunities and challenges of the food production system of small-scale farmers in developing countries with an emphasis on their livelihoods. The study showed that the most significant advantages of OF are environmental protection and a higher resilience to environmental changes, increasing farmers' income and reducing external input cost, enhancing social capacity and increasing employment opportunities. A s well as enhancing food security primarily by increasing the food purchasing power of local people. However, the main challenges of this food production system include lower yields in comparison to conventional systems, difficulties with soil nutrient management, certification and market barriers, and the educational and research needs of small-holders. The paper concludes that even though OF might present some significant challenges to small-scale farmers, it could/should still be considered as a part of the solution and means of improving their livelihoods.
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Publisher Place of Publication Editor
Language Wos 000390825200014 Publication Date 2016-11-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 39 Open Access
Notes ; ; Approved Most recent IF: 2.965
Call Number UA @ admin @ c:irua:139034 Serial 6233
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Author Daniels, S.; Witters, N.; Beliën, T.; Vrancken, K.; Vangronsveld, J.; Van Passel, S.
Title Monetary valuation of natural predators for biological pest control in pear production Type A1 Journal article
Year 2017 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 134 Issue Pages 160-173
Keywords A1 Journal article; Economics; Engineering Management (ENM)
Abstract In spite of global actions, biodiversity is declining at an alarming rate. Despite the need for objectively comparable monetary standards to include biodiversity arguments in policymaking, research on the relationship between species diversity and its valuation from a societal perspective is still scarce. In this paper, a methodological framework for the valuation of natural predators based on their ecological role in the agroecosystem is introduced. The framework integrates a dynamic ecological model simulating interactions between species with an economic model, thereby quantifying the effect of reduced numbers of natural predators on the net farm income. The model attributes an objective monetary value to increased species diversity through the changes in the provisioning of a marketable good. Results indicate that the loss of three predators could decrease net farm income with 88.86 ha− 1 to 2186.5 ha− 1. For the pear production sector in Flanders in 2011, this constitutes to an indirect use value of 0,68 million for one predator and 16.63 million for the presence of three predators. The aim is to provide a justification for the argument for biodiversity conservation, based on the ecological function of species, through the delivery of comparable monetary standards.
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Publisher Place of Publication Editor
Language Wos 000395219300018 Publication Date 2017-01-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 4 Open Access
Notes ; The research was made possible with the financial aid from a BOF grant of the Centre for Environmental Sciences (CMK, Hasselt University). Nele Witters is funded by Research Foundation-Flanders (FWO). The authors would like to thank Ellen Elias from Symbio for providing relevant data and insights into the complex interplay between pest insects, natural predators and human impacts from fertilizers and pesticide use. ; Approved Most recent IF: 2.965
Call Number UA @ admin @ c:irua:140685 Serial 6228
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Author Van Passel, S.; Nevens, F.; Mathijs, E.; Van Huylenbroeck, G.
Title Measuring farm sustainability and explaining differences in sustainable efficiency Type A1 Journal article
Year 2007 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 62 Issue 1 Pages 149-161
Keywords A1 Journal article; Economics
Abstract A major objective of European agricultural policy is to have a sustainable and efficient farming sector that is applying environmentally-friendly production methods. Policy makers aim to combine a strong economic performance and a sustainable use of natural resources. Therefore, it is important to measure and to assess farm sustainability. For a large dataset of Flemish dairy farms, a valuation method that is based on the concept of opportunity costs is used to calculate and analyze differences among the sample farms with respect to the creation of sustainable value. But more important than measuring the creation of sustainable value is to analyze differences in sustainable efficiency. Therefore, sustainable efficiency measures are calculated and differences in sustainable efficiency are explained. Using panel data, an effect model captures the determinants of sustainable efficiency of the studied farms. The empirical model shows that, in general, larger farms have a higher sustainable efficiency. Also farmer's age and dependency on support payments proved to be determining characteristics for observed differences in sustainable efficiency.
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Publisher Place of Publication Editor
Language Wos 000246021800015 Publication Date 2006-07-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 101 Open Access
Notes Approved Most recent IF: 2.965; 2007 IF: 1.549
Call Number UA @ admin @ c:irua:136767 Serial 6226
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Author Pour, M.D.; Motiee, N.; Barati, A.A.; Taheri, F.; Azadi, H.; Gebrehiwot, K.; Lebailly, P.; Van Passel, S.; Witlox, F.
Title Impacts of the Hara biosphere reserve on livelihood and welfare in Persian Gulf Type A1 Journal article
Year 2017 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 141 Issue Pages 76-86
Keywords A1 Journal article; Economics; Engineering Management (ENM)
Abstract Despite the importance of biosphere reserves in Iran's livelihood and welfare, the economic significance of Hara Biosphere Reserve has never been comprehensively studied. This study examines the current importance of Hara Biosphere Reserve (HBR) in local livelihood and welfare. Using a household survey, data were collected through a questionnaire, key informant interviews and direct observations. Two hundred and forty-four households were randomly selected from 10 villages through proportional sampling. Results showed that non-environmental income was the first driver of the total income, poverty alleviation and narrowing income inequality gap. Park income was the second. The results also showed that excluding park income from total income would significantly increase headcount poverty, widen the poverty gap, and raise the Gini coefficient. Wealthier households had the greatest absolute income from the environment, including forest, fishing and fodder. However, the poorest group had smallest absolute income from these sources. Thus, the study demonstrated that wealthier households are responsible for the overharvesting of environmental resources. Interestingly, the study showed that wealthier households are more dependent on profitable environmental incomes sources while the poorest are more dependent on non-profitable ones. (C) 2017 Elsevier B.V. All rights reserved.
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Publisher Place of Publication Editor
Language Wos 000410013200008 Publication Date 2017-06-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 7 Open Access
Notes ; ; Approved Most recent IF: 2.965
Call Number UA @ admin @ c:irua:145602 Serial 6214
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Author Boerema, A.; Van Passel, S.; Meire, P.
Title Cost-effectiveness analysis of ecosystem management with ecosystem services : from theory to practice Type A1 Journal article
Year 2018 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 152 Issue 152 Pages 207-218
Keywords A1 Journal article; Economics; Engineering Management (ENM); Ecosystem Management
Abstract Integrated ecosystem management is challenging due to many, often conflicting, targets and limited resources to allocate. A valuable and straightforward approach is to integrate an ecosystem services assessment in a cost-effectiveness analysis as method to evaluate and compare the cost-effectiveness of several management scenarios to reach one or more objectives and take into account the potential effects on other ecosystem functions and services. Nevertheless, this method is not commonly used in ecosystem management evaluation but can provide an alternative for the frequently used but often contested cost-benefit analysis (which requires the step of assigning a monetary value to each benefit). The aim of this study is to apply the cost-effectiveness analysis in combination with an ecosystem services assessment on a real case-study (comparing alternative management strategies for estuaries) to derive lessons learned to go from theory to practice. The application of this method for the case-study reveals many remaining challenges such as data availability and knowledge to assess ecosystem effects of management measures. Nevertheless, the analysis demonstrates that this method can be used for making a more integrated evaluation and supporting better-informed management decisions.
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Publisher Place of Publication Editor
Language Wos 000440118700021 Publication Date 2018-06-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 2.965 Times cited 2 Open Access
Notes ; ; Approved Most recent IF: 2.965
Call Number UA @ admin @ c:irua:151754 Serial 6173
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Author Ang, F.; Van Passel, S.; Mathijs, E.
Title An aggregate resource efficiency perspective on sustainability : a sustainable value application to the EU-15 countries Type A1 Journal article
Year 2011 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 71 Issue Pages 99-110
Keywords A1 Journal article; Economics
Abstract The Sustainable Value approach integrates the efficiency with regard to environmental, social and economic resources into a monetary indicator. It gained significant popularity as evidenced by diverse applications at the corporate level. However, its introduction as a measure adhering to the strong sustainability paradigm sparked an ardent debate. This study explores its validity as a macroeconomic strong sustainability measure by applying the Sustainable Value approach to the EU-15 countries. Concretely, we assessed environmental, social and economic resources in combination with the GDP for all EU-15 countries from 1995 to 2006 for three benchmark alternatives. The results show that several countries manage to adequately delink resource use from GDP growth. Furthermore, the remarkable difference in outcome between the national and EU-15 benchmark indicates a possible inefficiency of the current allocation of national resource ceilings imposed by the European institutions. Additionally, by using an effects model we argue that the service degree of the economy and governmental expenditures on social protection and research and development are important determinants of overall resource efficiency. Finally, we sketch out three necessary conditions to link the Sustainable Value approach to the strong sustainability paradigm. (C) 2011 Elsevier B.V. All rights reserved.
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Publisher Place of Publication Editor
Language Wos 000297396700011 Publication Date 2011-09-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited 12 Open Access
Notes ; ; Approved Most recent IF: 2.965; 2011 IF: 2.713
Call Number UA @ admin @ c:irua:127560 Serial 6151
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Author Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W.
Title Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects Type A1 Journal article
Year 2021 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 154 Issue 4 Pages 044702
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
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Publisher Place of Publication Editor
Language Wos 000630495600001 Publication Date 2021-01-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 2.965 Times cited Open Access OpenAccess
Notes This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. Approved Most recent IF: 2.965
Call Number EMAT @ emat @c:irua:177566 Serial 6748
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Author Moretti, M.; Vanschoenwinkel, J.; Van Passel, S.
Title Accounting for externalities in cross-sectional economic models of climate change impacts Type A1 Journal article
Year 2021 Publication Ecological Economics Abbreviated Journal Ecol Econ
Volume 185 Issue Pages 107058
Keywords A1 Journal article; Economics; Engineering Management (ENM)
Abstract Environmental effects and natural resources depletion associated with agriculture production affect the agriculture response to climate change. Traditional cross-sectional climate response models ignore this requirement. This research estimates the impact of climate on European agriculture using a continental scale Ricardian analysis. We correct farm income by accounting for resources (energy, fertilisers, pesticides, and water) use intensity and calculate the sustainable value for a sample of 9497 specialized field crop farms. Compared with the traditional Ricardian method, the marginal effects of temperature remain positive (but less positive) in Northern countries, while it leads to less damages in Southern countries when net revenue and farms? sustainable values are used as dependent variables. Accounting for the environmental effects and depletion of natural capital improves the ability of the Ricardian method to estimate agriculture climate response functions in the long run.
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Publisher Place of Publication Editor
Language Wos 000647544700012 Publication Date 2021-04-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-8009; 1873-6106 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 2.965 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.965
Call Number UA @ admin @ c:irua:178955 Serial 6911
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