| Records |
| Author |
Gregory, C.L.; Nullens, H.A.; Gijbels, R.H.; van Espen, P.J.; Geuens, I.; de Keyzer, R. |
| Title |
Automated particle analysis of populations of silver halide microcrystals by electron probe microanalysis under cryogenic conditions |
Type |
A1 Journal article |
| Year |
1998 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| Volume |
70 |
Issue |
|
Pages |
2551-2559 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000074584700047 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.32 |
Times cited |
12 |
Open Access |
|
Notes  |
|
Approved |
Most recent IF: 6.32; 1998 IF: 4.580 |
| Call Number |
UA @ lucian @ c:irua:21308 |
Serial |
210 |
| Permanent link to this record |
| |
|
| |
| Author |
Bogaerts, A.; Grozeva, M. |
| Title |
Axial non-uniformity of longitudinal hollow cathode discharges for laser applications: numerical modeling and comparison with experiments |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Applied physics: B: photo-physics and laser chemistry |
Abbreviated Journal |
Appl Phys B-Lasers O |
| Volume |
75 |
Issue |
|
Pages |
731-738 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000180587100019 |
Publication Date |
2004-03-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0946-2171;1432-0649; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.696 |
Times cited |
8 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.696; 2002 IF: 2.080 |
| Call Number |
UA @ lucian @ c:irua:44007 |
Serial |
211 |
| Permanent link to this record |
| |
|
| |
| Author |
Barnabé, A.; Millange, F.; Maignan, A.; Hervieu, M.; Raveau, B.; Van Tendeloo, G.; Laffez, P. |
| Title |
Barium-based manganites Ln1-xBaxMnO3 with Ln = {Pr, La}: phase transitions and magnetoresistance properties |
Type |
A1 Journal article |
| Year |
1998 |
Publication |
Chem. mater. |
Abbreviated Journal |
Chem Mater |
| Volume |
10 |
Issue |
|
Pages |
252-259 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000071624400037 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
48 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 1998 IF: 3.359 |
| Call Number |
UA @ lucian @ c:irua:25689 |
Serial |
220 |
| Permanent link to this record |
| |
|
| |
| Author |
Li, Y.; Zhang, X.; Geise, H.J.; Van Tendeloo, G. |
| Title |
Behavior of Ni-doped MgMoO4 single-phase catalysts for synthesis of multiwalled carbon nanotube bundles |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Chemical vapor deposition |
Abbreviated Journal |
Chem Vapor Depos |
| Volume |
13 |
Issue |
1 |
Pages |
30-36 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| Language |
|
Wos |
000244062200005 |
Publication Date |
2007-01-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0948-1907;1521-3862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.333 |
Times cited |
4 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.333; 2007 IF: 1.936 |
| Call Number |
UA @ lucian @ c:irua:63787 |
Serial |
225 |
| Permanent link to this record |
| |
|
| |
| Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
| Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000275751900020 |
Publication Date |
2010-02-15 |
| 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 |
20 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
| Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
| 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.; Henrard, L.; Launois, P.; Van Tendeloo, G.; Lucas, A.A.; Lambin, P. |
| Title |
Bundles of identical double-walled carbon nanotubes |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
| Volume |
|
Issue |
22 |
Pages |
2592-2593 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000225375100035 |
Publication Date |
2004-09-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1359-7345;1364-548X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.319 |
Times cited |
13 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 6.319; 2004 IF: 3.997 |
| Call Number |
UA @ lucian @ c:irua:54875 |
Serial |
263 |
| Permanent link to this record |
| |
|
| |
| Author |
Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. |
| Title |
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
115 |
Issue |
50 |
Pages |
24839-24848 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000297947700050 |
Publication Date |
2011-11-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
36 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
| Call Number |
UA @ lucian @ c:irua:94303 |
Serial |
273 |
| Permanent link to this record |
| |
|
| |
| Author |
Aerts, R.; Somers, W.; Bogaerts, A. |
| Title |
Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
| Volume |
8 |
Issue |
8 |
Pages |
702-716 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| Language |
|
Wos |
000349954400019 |
Publication Date |
2015-01-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1864-5631; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.226 |
Times cited |
131 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 7.226; 2015 IF: 7.657 |
| Call Number |
c:irua:123930 |
Serial |
279 |
| Permanent link to this record |
| |
|
| |
| Author |
Villani, K.; Kirschhock, C.E.A.; Liang, D.; Van Tendeloo, G.; Martens, J.A. |
| Title |
Catalytic carbon oxidation over ruthenium-based catalysts |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
| Volume |
45 |
Issue |
19 |
Pages |
3106-3109 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| Language |
|
Wos |
000237533400016 |
Publication Date |
2006-03-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1433-7851;1521-3773; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.994 |
Times cited |
36 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 11.994; 2006 IF: 10.232 |
| Call Number |
UA @ lucian @ c:irua:59449 |
Serial |
291 |
| Permanent link to this record |
| |
|
| |
| Author |
Marikutsa, A.; Krivetskiy, V.; Yashina, L.; Rumyantseva, M.; Konstantinova, E.; Ponzoni, A.; Comini, E.; Abakumov, A.; Gaskov, A. |
| Title |
Catalytic impact of RuOx clusters to high ammonia sensitivity of tin dioxide |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Sensors and actuators : B : chemical
T2 – 25th Eurosensors Conference, SEP 04-07, 2011, Athens, GREECE |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
175 |
Issue |
|
Pages |
186-193 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
A comparative study of NH3-sensing performance of blank and modified nanocrystal line SnO2 was performed. Tin dioxide modified by ruthenium displayed the highest ammonia sensitivity with a maximum signal at 200 degrees C. The modifier was shown by XPS and EPR to occur in a mixed valence state of oxidized ruthenium distributed between the surface and bulk of tin dioxide nanocrystals. RuOx clustering on SnO2 surface was detected by means of electron microscopy assisted EDX-mapping. The effect of RuOx on tin dioxide interaction with ammonia was studied by temperature-programmed NH3 desorption, simultaneous Kelvin probe and DC-resistance measurements, EPR spectroscopy and analyses of the gas-solid interaction products. The modifier was shown to promote the materials reactivity to NH3 due to the catalytic activity of RuOx. The interaction with ammonia resulted in dipoles formation on the oxide surface along with reducing the grains net surface charge, established from the electron affinity increase and resistance decrease during NH3 exposure. The RuOx-catalyzed gas-solid interaction was deduced to proceed deeper than in the case of non-modified SnO2 and to yield nitrogen oxides (e.g. NO2), as was suggested by the oxidative character of gaseous products of NH3 interaction with RuOx-modified tin dioxide at 200 degrees C. (C) 2012 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| Language |
|
Wos |
000312358700033 |
Publication Date |
2012-06-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
20 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.401; 2012 IF: 3.535 |
| Call Number |
UA @ lucian @ c:irua:105985 |
Serial |
293 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Tendeloo, G.; De Meulenaere, P.; Letouzé, F.; Martin, C.; Hervieu, M.; Raveau, B. |
| Title |
Cation ordering in [(Tl, M)O] layers of “1202”-based cuprates : similarity to ordering in fcc-based alloys |
Type |
A1 Journal article |
| Year |
1997 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
132 |
Issue |
|
Pages |
113-122 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
''1201'' Tl-based substituted cuprates of the type (Tl1-xMx) Sr2CuO5 have been synthesized for M = Nb, Ta, or W. These materials do not superconduct due to a statistical distribution of some of the M for Cu. The remarkable feature of these materials is the ordering observed between Tl and M in the (Tl1-xMx-epsilon)O plane. The type of ordering depends on the composition and shows remarkable similarities with the ordering in Ni-Mo or other so-called 1 1/2 0 type fcc-based alloys or with the ordering in rocksalt oxides TiOx. The short-range order, for M = W, can be readily interpreted in terms of a mixing of nano-clusters with two different compositions. These observations of two-dimensional ordering confirm recent ideas about ordering in three-dimensional fcc-based alloys. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
A1997XY68900015 |
Publication Date |
2002-10-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
2 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 1997 IF: 1.486 |
| Call Number |
UA @ lucian @ c:irua:21448 |
Serial |
299 |
| Permanent link to this record |
| |
|
| |
| Author |
Yan, L.; Niu, H.J.; Duong, G.V.; Suchomel, M.R.; Bacsa, J.; Chalker, P.R.; Hadermann, J.; Van Tendeloo, G.; Rosseinsky, M.J. |
| Title |
Cation ordering within the perovskite block of a six-layer Ruddlesden-Popper oxide from layer-by-layer growth artificial interfaces in complex unit cells |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
| Volume |
2 |
Issue |
2 |
Pages |
261-272 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The (AO)(ABO3)n Ruddlesden-Popper structure is an archetypal complex oxide consisting of two distinct structural units, an (AO) rock salt layer separating an n-octahedra thick perovskite block. Conventional high-temperature oxide synthesis methods cannot access members with n > 3, but low-temperature layer-by-layer thin film methods allow the preparation of materials with thicker perovskite blocks, exploiting high surface mobility and lattice matching with the substrate. This paper describes the growth of an n = 6 member CaO[(CSMO)2(LCMO)2 (CSMO)2] in which the six unit cell perovskite block is sub-divided into two central La0.67Ca0.33MnO3 (LCMO) and two terminal Ca0.85Sm0.15MnO3 (CSMO) layers to allow stabilization of the rock salt layer and variation of the transition metal charge. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Royal Society of Chemistry |
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000286327600010 |
Publication Date |
2010-11-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-6520;2041-6539; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.668 |
Times cited |
16 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.668; 2011 IF: 7.525 |
| Call Number |
UA @ lucian @ c:irua:88652 |
Serial |
300 |
| Permanent link to this record |
| |
|
| |
| Author |
Aichele, T.; Robin, I.-C.; Bougerol, C.; André, R.; Tatarenko, S.; Van Tendeloo, G. |
| Title |
CdSe quantum dot formation induced by amorphous Se |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces
T2 – International Conference on NANO-Structures Self Assembling, JUL 02-06, 2006, Aix en Provence, FRANCE |
Abbreviated Journal |
Surf Sci |
| Volume |
601 |
Issue |
13 |
Pages |
2664-2666 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The mechanism allowing the transition from a two-dimensional strained layer of CdSe on ZnSe to self-assembled islands induced by the use of amorphous selenium is still not fully understood. For a better understanding, atomic force microscopy and transmission electron microscopy studies were performed on CdSe films with a thickness close to that for quantum dot formation. Below this thickness, the sample surface results in undulations along the [110] crystal direction, while few quantum dots are situated in the wave valleys. Plan view transmission electron microscopy studies reveal a strong anisotropy of the islands and show that the Se desorption conditions are crucial. (C) 2006 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000248030100027 |
Publication Date |
2006-12-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0039-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.062 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.062; 2007 IF: 1.855 |
| Call Number |
UA @ lucian @ c:irua:102668 |
Serial |
304 |
| Permanent link to this record |
| |
|
| |
| Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
| Title |
Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| Volume |
133 |
Issue |
43 |
Pages |
17225-17231 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000297380900026 |
Publication Date |
2011-10-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.858 |
Times cited |
116 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 13.858; 2011 IF: 9.907 |
| Call Number |
UA @ lucian @ c:irua:92043 |
Serial |
309 |
| 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 |
Vernochet, C.; Vannier, R.-N.; Huvé, M.; Pirovano, C.; Nowogrocki, G.; Mairesse, G.; Van Tendeloo, G. |
| Title |
Chemical, structural and electrical characterizations in the BIZNVOX family |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
| Volume |
10 |
Issue |
12 |
Pages |
2811-2817 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000165487800037 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
13 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:54757 |
Serial |
351 |
| Permanent link to this record |
| |
|
| |
| Author |
Li, Y.; Yang, X.-Y.; Tian, G.; Vantomme, A.; Yu, J.; Van Tendeloo, G.; Su, B.-L. |
| Title |
Chemistry of trimethyl aluminum: a spontaneous route to thermally stable 3D crystalline macroporous alumina foams with a hierarchy of pore sizes |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
22 |
Issue |
10 |
Pages |
3251-3258 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
A simple and spontaneous one-pot self-formation procedure that is easy to scale up has been developed based on the chemistry of trimethylaluminum (TMA), leading to thermally stable macroporous crystalline alumina with a very unique and unprecedented three-dimensional (3D) hierarchical pore structure consisting of well-defined wormlike mesopores. TMA is the precursor of both product and porogene (viz, two working functions within the same molecule (2 in 1)). The materials obtained have been intensively characterized by powder X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), high-resolution transmission electron microscopy (HRTEM), N2 adsorption−desorption, and mercury porosimetry. The open cagelike macrocavities are self-constructed by mesoporous nanorods (diameter of ca. 40−70 nm), which are themselves formed by a random assembly of fibrous nanoparticles 5−6 nm in size. Optical microscopy (OM) has been used in situ to follow the synthesis procedure, which led to the proposal of the formation mechanism. Methane molecules as porogens, which were instantaneously released because of the fast hydrolysis of the chemical precursor, were the key factor in producing these 3D structures with uniform co-continuous macropores that interconnected directly with the wormlike mesopores. The important characteristic of this procedure is the concurrent formation of a multiscaled porous network. The material exhibits great thermal stability. The hierarchically mesoporous−macroporous Al2O3 obtained is quite attractive for a myriad of applications, from catalysis to biomedicine. The present work illustrates that the one-pot self-formation concept, based on the chemistry of alkyl metals, is a versatile method to design industrially valuable hierarchically porous materials. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000277635000030 |
Publication Date |
2010-04-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
38 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2010 IF: 6.400 |
| Call Number |
UA @ lucian @ c:irua:82760 |
Serial |
356 |
| Permanent link to this record |
| |
|
| |
| Author |
Janssens, K.; Bogaerts, A.; van Grieken, R. |
| Title |
Colloquium Spectroscopicum Internationale 34, Antwerp, Belgium, 4-9 September 2005: preface |
Type |
Editorial |
| Year |
2006 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
| Volume |
70 |
Issue |
5 |
Pages |
907-908 |
| Keywords |
Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Pergamon |
Place of Publication |
Oxford |
Editor |
|
| Language |
|
Wos |
000242871900001 |
Publication Date |
2006-11-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0039-9140; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
4.162 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.162; 2006 IF: 2.810 |
| Call Number |
UA @ lucian @ c:irua:61094 |
Serial |
392 |
| Permanent link to this record |
| |
|
| |
| Author |
Neyts, E.C.; Bogaerts, A. |
| Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
| Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000318294700010 |
Publication Date |
2012-12-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
| Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
| Permanent link to this record |
| |
|
| |
| Author |
Hadermann, J.; Abakumov, A.M.; Van Rompaey, S.; Mankevich, A.S.; Korsakov, I.E. |
| Title |
Comment on ALaMn2O6-y (A = K, Rb): novel ferromagnetic manganites exhibiting negative giant magnetoresistance |
Type |
Editorial |
| Year |
2009 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
21 |
Issue |
9 |
Pages |
2000-2001 |
| Keywords |
Editorial; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000265781000036 |
Publication Date |
2009-04-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
4 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2009 IF: 5.368 |
| Call Number |
UA @ lucian @ c:irua:77055 |
Serial |
411 |
| Permanent link to this record |
| |
|
| |
| Author |
Jenett, H.; Grallath, E.; Riedel, R.; Strecker, K.; Gijbels, R.; Kennis, P. |
| Title |
Comparative bulk, surface and depth profile analyses on AIN and SiC-coated B4C powders |
Type |
A3 Journal article |
| Year |
1991 |
Publication |
Fres J. Anal. Chem. |
Abbreviated Journal |
|
| Volume |
341 |
Issue |
|
Pages |
265-271 |
| Keywords |
A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1991GJ55000022 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
2 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # |
| Call Number |
UA @ lucian @ c:irua:701 |
Serial |
416 |
| Permanent link to this record |
| |
|
| |
| Author |
Martens, T.; Bogaerts, A.; Brok, W.; van Dijk, J. |
| Title |
Computer simulations of a dielectric barrier discharge used for analytical spectrometry |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
| Volume |
388 |
Issue |
8 |
Pages |
1583-1594 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000248373300005 |
Publication Date |
2007-04-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1618-2642;1618-2650; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.431 |
Times cited |
28 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.431; 2007 IF: 2.867 |
| Call Number |
UA @ lucian @ c:irua:65036 |
Serial |
466 |
| Permanent link to this record |
| |
|
| |
| Author |
Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. |
| Title |
Conformational analysis of TMC114, a novel HIV-1 protease inhibitor |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Journal of Chemical Information and Modeling |
Abbreviated Journal |
J Chem Inf Model |
| Volume |
48 |
Issue |
1 |
Pages |
99-108 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000252713700009 |
Publication Date |
2008-01-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1549-9596;1549-960X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.76 |
Times cited |
13 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.76; 2008 IF: 3.643 |
| Call Number |
UA @ lucian @ c:irua:67463 |
Serial |
491 |
| Permanent link to this record |
| |
|
| |
| Author |
Willems, I.; Konya, Z.; Colomer, J.F.; Van Tendeloo, G.; Nagaraju, N.; Fonseca, A.; Nagy, J.B. |
| Title |
Control of the outer diameter of thin carbon nanotubes synthesized by catalytic decomposition of hydrocarbons |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
317 |
Issue |
1-2 |
Pages |
71-76 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Multi-wall carbon nanotubes have been produced by the catalytic decomposition of acetylene. Go-Mo, Co-V and Co-Fe mixtures supported either on zeolite or corundum alumina were used as catalysts. When Fe or V is added to Co, the carbon deposit increases. The nanotubes were characterized by both low and high resolution TEM. From histograms representing the outer diameter distributions, it is clear that the outer diameter of the nanotubes can be controlled by choosing the appropriate catalyst. (C) 2000 Elsevier Science B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000085128300013 |
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 |
130 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.815; 2000 IF: 2.364 |
| Call Number |
UA @ lucian @ c:irua:103956 |
Serial |
499 |
| Permanent link to this record |
| |
|
| |
| Author |
Cassiers, K.; Linssen, T.; Aerts, K.; Cool, P.; Lebedev, O.; Van Tendeloo, G.; van Grieken, R.; Vansant, E.F. |
| Title |
Controlled formation of amine-templated mesostructured zirconia with remarkably high thermal stability |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
| Volume |
13 |
Issue |
|
Pages |
3033-3039 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000186907500040 |
Publication Date |
2003-11-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
26 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:43522 |
Serial |
502 |
| Permanent link to this record |
| |
|
| |
| Author |
Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. |
| Title |
Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
398 |
Issue |
1-3 |
Pages |
276-282 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000224720300050 |
Publication Date |
2004-10-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.815 |
Times cited |
45 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
| Call Number |
UA @ lucian @ c:irua:103720 |
Serial |
507 |
| Permanent link to this record |
| |
|
| |
| Author |
Nagy, N.V.; Van Doorslaer, S.; Szabó-Plánka, T.; Van Rompaey, S.; Hamza, A.; Fülöp, F.; Tóth, G.K.; Rockenbauer, A. |
| Title |
Copper(II)-binding ability of stereoisomeric cis- and trans-2-aminocyclohexanecarboxylic acidl-phenylalanine dipeptides : a combined CW/pulsed EPR and DFT study |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
| Volume |
51 |
Issue |
3 |
Pages |
1386-1399 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
With the aim of an improved understanding of the metal-complexation properties of alicyclic β-amino acid stereoisomers, and their peptides, the complex equilibria and modes of coordination with copper(II) of l-phenylalanine (F) derivatives of cis/trans-2-aminocyclohexanecarboxylic acid (c/tACHC), i.e. the dipeptides F-c/tACHC and c/tACHC-F, were investigated by a combination of CW and pulsed EPR methods. For the interpretation of the experimental data, DFT quantum-chemical calculations were carried out. Simulation of a pH-dependent series of room-temperature CW-EPR spectra revealed the presence of EPR-active complexes ([Cu(aqua)]2+, [CuL]+, [CuLH1], [CuLH2]−, and [CuL2H1]−), and an EPR-inactive species ([Cu2L2H3]−) in aqueous solutions for all studied cases. [CuLH]2+ was included in the equilibrium model for the c/tACHC-Fcopper(II) systems, and [CuL2], together with two coordination isomers of [CuL2H1]−, were also identified in the F-tACHCcopper(II) system. Comparison of the complexation properties of the diastereomeric ligand pair F-(1S,2R)-ACHC and F-(1R,2S)-ACHC did not reveal significant differences. Considerably lower formation constants were obtained for the trans than for the cis isomers for both the F-c/tACHC and the c/tACHC-F pairs in the case of [CuLH1] involving tridentate coordination by the amino, the deprotonated peptide, and the carboxylate groups. A detailed structural analysis by pulsed EPR methods and DFT calculations indicated that there was no significant destabilization for the complexes of the trans isomers. The lower stability of their complexes was explained by the limitation that only the conformer with donor groups in equatorialequatorial ring positions can bind to copper(II), whereas both equatorial-axial conformers of the cis isomers are capable of binding. From a consideration of the proton couplings obtained with X-band 1H HYSCORE, 2H exchange experiments, and DFT, the thermodynamically most stable cyclohexane ring conformer was assigned for all four [CuLH1] complexes. For the F-cACHC case, the conformer did not match the most stable conformer of the free ligand. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Easton, Pa |
Editor |
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| Language |
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Wos |
000300474700029 |
Publication Date |
2012-01-06 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0020-1669;1520-510X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.857 |
Times cited |
18 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 4.857; 2012 IF: 4.593 |
| Call Number |
UA @ lucian @ c:irua:96729 |
Serial |
515 |
| Permanent link to this record |
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| Author |
Abakumov, A.M.; d' Hondt, H.; Rossell, M.D.; Tsirlin, A.A.; Gutnikova, O.; Filimonov, D.S.; Schnelle, W.; Rosner, H.; Hadermann, J.; Van Tendeloo, G.; Antipov, E.V. |
| Title |
Coupled anion and cation ordering in Sr3RFe4O10.5 (R=Y, Ho, Dy) anion-deficientperovskites |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
183 |
Issue |
12 |
Pages |
2845-2854 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The Sr3RFe4O10.5 (R=Y, Ho, Dy) anion-deficient perovskites were prepared using a solid-state reaction in evacuated sealed silica tubes. Transmission electron microscopy and 57Fe Mössbauer spectroscopy evidenced a complete A-cations and oxygen vacancies ordering. The structure model was further refined by ab initio structure relaxation, based on density functional theory calculations. The compounds crystallize in a tetragonal a≈2√2ap≈11.3 Å, с≈4сp≈16 Å unit cell (ap: parameter of the perovskite subcell) with the P42/mnm space group. Oxygen vacancies reside in the (FeO5/4□3/4) layers, comprising corner-sharing FeO4 tetrahedra and FeO5 tetragonal pyramids, which are sandwiched between the layers of the FeO6 octahedra. Smaller R atoms occupy the 9-fold coordinated position, whereas the 10-fold coordinated positions are occupied by larger Sr atoms. The Fe sublattice is ordered aniferromagnetically up to at least 500 K, while the rare-earth sublattice remains disordered down to 2 K. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
London |
Editor |
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| Language |
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Wos |
000285431100014 |
Publication Date |
2010-10-02 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
8 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 2.299; 2010 IF: 2.261 |
| Call Number |
UA @ lucian @ c:irua:88071 |
Serial |
533 |
| Permanent link to this record |
