| Records |
| Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
| Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
17 |
Issue |
17 |
Pages |
27742-27749 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000363193800055 |
Publication Date |
2015-09-25 |
| 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 |
83 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved  |
Most recent IF: 4.123; 2015 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M.; Neyts, E.C. |
| Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000885260600002 |
Publication Date |
2022-11-14 |
| 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 |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.4 |
| Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
| 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 |
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 |
Colomer, J.-F.; Piedigrosso, P.; Willems, I.; Journet, C.; Bernier, P.; Van Tendeloo, G.; Fonseca, A.; Nagy, J.B. |
| Title |
Purification of catalytically produced multi-wall nanotubes |
Type |
A1 Journal article |
| Year |
1998 |
Publication |
Journal of the Chemical Society : Faraday transactions: physical chemistry and chemical physics |
Abbreviated Journal |
J Chem Soc Faraday T |
| Volume |
94 |
Issue |
|
Pages |
3753-3758 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000077634100034 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0956-5000;1364-5455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
92 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:25685 |
Serial |
2740 |
| 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.; Taylor, P.R.; François, J.P.; Gijbels, R. |
| Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
| Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1994PE00500008 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
| Permanent link to this record |
| |
|
| |
| Author |
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 |
Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical |
Type |
A1 Journal article |
| Year |
1996 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
252 |
Issue |
5/6 |
Pages |
398-404 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1996UJ45000017 |
Publication Date |
2003-05-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
28 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:12328 |
Serial |
40 |
| Permanent link to this record |
| |
|
| |
| Author |
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 |
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 |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
On the effect of centrifugal stretching on the rotational partition function of an asymmetric top |
Type |
A1 Journal article |
| Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
95 |
Issue |
|
Pages |
8374-8389 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1991GR66500062 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
12 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:716 |
Serial |
2434 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
On the heat formation of C8 and higher carbon clusters (letter to the editor) |
Type |
A1 Journal article |
| Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
95 |
Issue |
|
Pages |
9420-9421 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1991GV82500076 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:719 |
Serial |
2437 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
193 |
Issue |
4 |
Pages |
243-250 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1992HZ32800007 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:4194 |
Serial |
2455 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
189 |
Issue |
6 |
Pages |
529-536 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1992HF18100008 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
50 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:4193 |
Serial |
2685 |
| Permanent link to this record |
| |
|
| |
| Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
The structure, energetics, and harmonic vibrations of B3N |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
201 |
Issue |
|
Pages |
54-58 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1993KF37900010 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
20 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
| Call Number |
UA @ lucian @ c:irua:6145 |
Serial |
3302 |
| Permanent link to this record |
| |
|
| |
| Author |
Verheijen, M.A.; Meekes, H.; Meijer, G.; Bennema, P.; de Boer, J.L.; van Smaalen, S.; Van Tendeloo, G.; Amelinckx, S.; Muto, S.; van Landuyt, J. |
| Title |
The structure of different phases of pure C70 crystals |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
| Volume |
166 |
Issue |
|
Pages |
287-297 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1992JQ46300026 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0301-0104; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.652 |
Times cited |
168 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
| Call Number |
UA @ lucian @ c:irua:4104 |
Serial |
3309 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
| Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
| Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
232 |
Issue |
|
Pages |
289-294 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1995QC33700018 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
| Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
| Permanent link to this record |
| |
|
| |
| Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
| Title |
The study of carbon nanotubes produced by catalytic method |
Type |
A1 Journal article |
| Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
223 |
Issue |
|
Pages |
329-335 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1994NT08000011 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
| Call Number |
UA @ lucian @ c:irua:10002 |
Serial |
3326 |
| Permanent link to this record |
| |
|
| |
| 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 |
