Home | << 1 2 3 4 5 >> |
Records | |||||
---|---|---|---|---|---|
Author | Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V. | ||||
Title | The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 21 | Pages | 13503-13514 |
Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000402488300013 | Publication Date | 2017-04-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 2 | Open Access | |
Notes | ; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:143514 | Serial | 5582 | ||
Permanent link to this record | |||||
Author | Shariat, M.; Shokri, B.; Neyts, E.C. | ||||
Title | On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition | Type | A1 Journal article | ||
Year | 2013 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 590 | Issue | Pages | 131-135 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000327721000024 | Publication Date | 2013-10-27 | |
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 | 1.815 | Times cited | 14 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2013 IF: 1.991 | |||
Call Number | UA @ lucian @ c:irua:112775 | Serial | 2439 | ||
Permanent link to this record | |||||
Author | Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. | ||||
Title | Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 20 | Pages | 10552-10566 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000476561000031 | Publication Date | 2019-04-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 17 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:161945 | Serial | 5430 | ||
Permanent link to this record | |||||
Author | Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Thiess, S.; Drube, W.; Ghijsen, J.; Ewels, C.P. | ||||
Title | Study of the interaction between copper and carbon nanotubes | Type | A1 Journal article | ||
Year | 2012 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 535 | Issue | Pages | 80-83 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Copper deposited by thermal evaporation onto pristine and oxygen plasma treated carbon nanotubes (CNTs) diffuse over the CNT surface, coalescing and forming crystalline islands. The nucleation sites of the islands are preferentially defects, and more homogeneous island dispersion was observed at the CNT oxygen functionalized surface. The presence of weakly bound oxygen atoms at the CNT surface induces the formation of CuO bonds at the Cu/CNT interface, as described through density functional calculations. Exposure to air allows further oxidation to facetted crystalline Cu2O. Oxygen plasma pre-treatment represents a promising route for homogenous disperse Cu2O nanoparticle decoration of CNTs. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000303437900015 | Publication Date | 2012-03-21 | |
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 | 1.815 | Times cited | 27 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2012 IF: 2.145 | |||
Call Number | UA @ lucian @ c:irua:97704 | Serial | 3336 | ||
Permanent link to this record | |||||
Author | Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. | ||||
Title | Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 8 | Pages | 4117-4121 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000461722500001 | Publication Date | 2019-01-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 4 | Open Access | Not_Open_Access: Available from 31.01.2020 |
Notes | H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:157688 | Serial | 5167 | ||
Permanent link to this record | |||||
Author | Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 20542-20549 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. | ||||
Address | EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000381428600058 | Publication Date | 2016-07-08 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 34 | Open Access | |
Notes | We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:135091 | Serial | 4112 | ||
Permanent link to this record | |||||
Author | Piedigrosso, P.; Konya, Z.; Colomer, J.-F.; Fonseca, A.; Van Tendeloo, G.; Nagy, J.B. | ||||
Title | Production of differently shaped multi-wall carbon nanotubes using various cobalt supported catalysts | Type | A1 Journal article | ||
Year | 2000 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 2 | Issue | 1 | Pages | 163-170 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Catalytic synthesis and transmission electron microscopy (TEM) of multi-wall carbon nanotubes are presented. Silica, zeolite and alumina supported cobalt catalysts were prepared by different methods (impregnation and ion-adsorption precipitation) and were used to produce nanotubes. The synthesis was carried out in a fixed bed flow reactor and the process was optimized in order to produce carbon nanotubes on a gram scale. The influence of various parameters such as the method of catalyst preparation, the nature of the support, cobalt concentration and reaction conditions on the formation of nanotubes was investigated. The carbon deposits were measured and the quality of nanotubes was determined by low and high resolution TEM. Multi-wall straight and coiled nanotubes were found to be fairly regular with an average inner (outer) diameter of 4-7 nm (8-23 nm) and with lengths up to 0.1 mm. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000084333800025 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 53 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2000 IF: 1.653 | |||
Call Number | UA @ lucian @ c:irua:102889 | Serial | 2723 | ||
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. | ||||
Title | The study of carbon nanotubules produced by catalytic method | Type | A1 Journal article | ||
Year | 1994 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 223 | Issue | 4 | Pages | 329-335 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Catalytic methods for the production of carbon nanotubules have been developed based on the decomposition of acetylene on well-dispersed metal particles strongly adsorbed on a support. Cobalt on silica was found to be the best catalyst-support combination for the production of graphitic tubules. The method for the catalyst preparation and the reaction conditions were optimized. Straight and coiled carbon tubules were obtained with inner and outer diameter of 3-7 and 15-20 nm, respectively, and up to 30 mum in length. These nanotubules were not coated by amorphous carbon. Traces of amorphous carbon could be removed by hydrogen. High resolution electron microscopy images and electron diffraction patterns of the straight nanotubules were similar to those obtained by the arc-discharge method. Coiled nanotubules were revealed by TEM to be regular polygonized helices where the bends are caused by pairs of pentagon-heptagon carbon rings among the hexagonal network. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1994NT08000011 | 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 | 1.897 | Times cited | 405 | Open Access | |
Notes | Approved | PHYSICS, APPLIED 47/145 Q2 # | |||
Call Number | UA @ lucian @ c:irua:99869 | Serial | 3595 | ||
Permanent link to this record | |||||
Author | Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M. | ||||
Title | Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study | Type | A1 Journal article | ||
Year | 2013 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 556 | Issue | Pages | 163-167 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000313644100032 | Publication Date | 2012-11-28 | |
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 | 1.815 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2013 IF: 1.991 | |||
Call Number | UA @ lucian @ c:irua:110085 | Serial | 3132 | ||
Permanent link to this record | |||||
Author | Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. | ||||
Title | Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 | Type | A1 Journal article | ||
Year | 2016 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 17 | Issue | 17 | Pages | 3985-3991 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000389534800018 | Publication Date | 2016-09-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 12 | Open Access | |
Notes | ; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; | Approved | Most recent IF: 3.075 | ||
Call Number | UA @ lucian @ c:irua:140245 | Serial | 4458 | ||
Permanent link to this record | |||||
Author | Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. | ||||
Title | Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 152 | Issue | 16 | Pages | 164116-164118 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000531819100001 | Publication Date | 2020-04-29 | |
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 | 4.4 | Times cited | 14 | 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 the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 4.4; 2020 IF: 2.965 | ||
Call Number | UA @ admin @ c:irua:169543 | Serial | 6615 | ||
Permanent link to this record | |||||
Author | Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. | ||||
Title | Free energy barriers from biased molecular dynamics simulations | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 153 | Issue | 11 | Pages | 114118 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000574665600004 | Publication Date | 2020-09-21 | |
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 | 4.4 | Times cited | Open Access | ||
Notes | Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. | Approved | Most recent IF: 4.4; 2020 IF: 2.965 | ||
Call Number | PLASMANT @ plasmant @c:irua:172456 | Serial | 6420 | ||
Permanent link to this record | |||||
Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 20 | Issue | 13 | Pages | 8456-8459 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000428779700007 | Publication Date | 2018-03-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 8 | Open Access | OpenAccess |
Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:150357 | Serial | 4916 | ||
Permanent link to this record | |||||
Author | Georgieva, V.; Todorov, I.T.; Bogaerts, A. | ||||
Title | Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential | Type | A1 Journal article | ||
Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 485 | Issue | 4/6 | Pages | 315-319 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000273782600010 | Publication Date | 2010-01-05 | |
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 | 1.815 | Times cited | 16 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
Call Number | UA @ lucian @ c:irua:80023 | Serial | 2170 | ||
Permanent link to this record | |||||
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 | 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 | 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 | 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 | Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. | ||||
Title | A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 40 | Pages | 27866-27877 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity. |
||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000413290500073 | Publication Date | 2017-10-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 26 | Open Access | OpenAccess |
Notes | We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @c:irua:146878 | Serial | 4760 | ||
Permanent link to this record | |||||
Author | Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V. | ||||
Title | Observation of hidden atomic order at the interface between Fe and topological insulator Bi2Te3 | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 45 | Pages | 30520-30532 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | <script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.')); | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000416054400023 | Publication Date | 2017-10-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 4 | Open Access | OpenAccess |
Notes | ; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:147659 | Serial | 4888 | ||
Permanent link to this record | |||||
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 | |||||
Address | |||||
Corporate Author | Thesis | ||||
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 | 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 | ||
Permanent link to this record | |||||
Author | Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. | ||||
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 | 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.; François, J.P.; Gijbels, R. | ||||
Title | Ab initio study of the structure, infrared spectra and heat of formation of C4 | Type | A1 Journal article | ||
Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 94 | Issue | Pages | 3753-3761 | |
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 | A1991FA77800052 | 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 | 2.952 | Times cited | 62 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:715 | Serial | 38 | ||
Permanent link to this record | |||||
Author | Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
Title | An ab initio study of the C3+ cation using multireference methods | Type | A1 Journal article | ||
Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 95 | Issue | Pages | 6530-6534 | |
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 | 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 | |
Impact Factor | 2.952 | Times cited | Open Access | ||
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:720 | Serial | 39 | ||
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 | 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 | Ning, Y.; Zhang, X.; Wang, Y.; Sun, Y.; Shen, L.; Yang, X.; Van Tendeloo, G. | ||||
Title | Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst | Type | A1 Journal article | ||
Year | 2002 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 366 | Issue | 5/6 | Pages | 555-560 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000179484300017 | Publication Date | 2002-12-03 | |
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 | 1.815 | Times cited | 41 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2002 IF: 2.526 | |||
Call Number | UA @ lucian @ c:irua:54776 | Serial | 262 | ||
Permanent link to this record | |||||
Author | Colomer, J.-F.; Benoit, J.-M.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Nagy, J.B. | ||||
Title | Characterization of single-wall carbon nanotubes produced by CCVD method | Type | A1 Journal article | ||
Year | 2001 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 345 | Issue | Pages | 11-17 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000171066300003 | 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 | 1.815 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2001 IF: 2.364 | |||
Call Number | UA @ lucian @ c:irua:54775 | Serial | 332 | ||
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 | 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 | Bittencourt, C.; Felten, A.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Erni, R.; Van Tendeloo, G. | ||||
Title | Decorating carbon nanotubes with nickel nanoparticles | Type | A1 Journal article | ||
Year | 2007 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 436 | Issue | 4/6 | Pages | 368-372 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000245302000013 | Publication Date | 2007-01-28 | |
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 | 1.815 | Times cited | 78 | Open Access | |
Notes | Ia-Sfs; Pai 5/1 | Approved | Most recent IF: 1.815; 2007 IF: 2.207 | ||
Call Number | UA @ lucian @ c:irua:64310 | Serial | 611 | ||
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 | 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 | 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 | Lamoen, D.; Parrinello, M. | ||||
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 | 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 |