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	Author	Thirumalraj, alamurugan; Palanisamy, S.; Chen, S.-M.; De Wael, K.
	Title	A graphene/gelatin composite material for the entrapment of hemoglobin for bioelectrochemical sensing applications			Type	A1 Journal article
	Year	2016	Publication	Journal of the electrochemical society	Abbreviated Journal	J Electrochem Soc
	Volume	163	Issue	7	Pages	265-271
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	In the present work, a novel graphene (GN) and gelatin (GTN) composite was prepared and used as an immobilization matrix for hemoglobin (Hb). Compared with Hb immobilized on a bare, GN or GTN modified glassy carbon electrode (GCE), a stable and pair of well-defined quasi redox couple was observed at an Hb modified GN/GTN composite GCE at a formal potential of −0.306 V versus Ag\|AgCl. The direct electrochemical behavior of Hb was greatly enhanced by the presence of both GTN and GN. A heterogeneous electron transfer rate constant (Ks) was calculated as 3.82 s−1 for Hb immobilized at GN/GTN modified GCE, which indicates the fast direct electron transfer of Hb toward the electrode surface. The biosensor shows a stable and wide linear response for H2O2 in the linear response range from 0.1 μM to 786.6 μM with an analytical sensitivity and limit of detection of 0.48 μAμM−1 cm−2 and 0.04 μM, respectively. The fabricated biosensor holds its high selectivity in the presence of potentially active interfering species and metal ions. The biosensor shows its satisfactory practical ability in the commercial contact lens solution and human serum samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000377412900047	Publication Date	2016-04-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-4651	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.259	Times cited	9	Open Access
	Notes	; This project was supported by the Ministry of Science and Technology (project no. NSC1012113M027001MY3), Taiwan (Republic of China). The authors express their sincere thanks to Prof. Bih-Show Lou, Chemistry Division, Center for General Education, Chang Gung University, Tao-Yuan, Taiwan for providing the human serum samples. ;			Approved	Most recent IF: 3.259
	Call Number	UA @ admin @ c:irua:132627			Serial	5635
Permanent link to this record



	Author	Bottari, F.; De Wael, K.
	Title	Electrodeposition of gold nanoparticles on boron doped diamond electrodes for the enhanced reduction of small organic molecules			Type	A1 Journal article
	Year	2017	Publication	Journal of electroanalytical chemistry : an international journal devoted to all aspects of electrode kynetics, interfacial structure, properties of electrolytes, colloid and biological electrochemistry.	Abbreviated Journal	J Electroanal Chem
	Volume	801	Issue		Pages	521-526
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The performance of gold nanoparticles electrodeposited on boron doped diamond (BDD) electrodes was investigated in respect to the reduction of chloramphenicol (CAP), an antibiotic of the phenicols family. The chosen deposition protocol, three nucleation-growing pulses, shows a remarkable surface coverage, with an even distribution of average-sized gold particles (~ 50 nm), and it was proven capable of generating a three-fold increase in the CAP reduction current. A calibration plot for CAP detection was obtained in the micromolar range (535 μM) with good correlation coefficient (0.9959) and an improved sensitivity of 0.053 μA μM− 1 mm− 2 compared to the electrochemistry of CAP at a bare BDD electrode.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000411847500065	Publication Date	2017-08-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1572-6657	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.012	Times cited	4	Open Access
	Notes	; This work was financially supported by the University of Antwerp (BOF) and the Research Foundation Flanders (FWO) (project G037415N). ;			Approved	Most recent IF: 3.012
	Call Number	UA @ admin @ c:irua:146372			Serial	5600
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	Author	Barich, H.; Cánovas, R.; De Wael, K.
	Title	Electrochemical identification of hazardous phenols and their complex mixtures in real samples using unmodified screen-printed electrodes			Type	A1 Journal article
	Year	2022	Publication	Journal of electroanalytical chemistry : an international journal devoted to all aspects of electrode kynetics, interfacial structure, properties of electrolytes, colloid and biological electrochemistry.	Abbreviated Journal	J Electroanal Chem
	Volume	904	Issue		Pages	115878
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	The electrochemical behavior of some of the most relevant endocrine-disrupting phenols using unmodified carbon screen-printed electrodes (SPEs) is described for the first time. Experiments were made to assess the electrochemical behavior of phenol (PHOH), pentachlorophenol (PCP), 4-tert octylphenol (OP) and bisphenol A (BPA) and their determination in the most favorable conditions, using voltammetric methods such as cyclic voltammetry (CV), linear sweep voltammetry (LSV) and square wave voltammetry (SWV) in Britton Robinson (BR) buffer. Further, the usefulness of the electrochemical approach was validated with real samples from a local river and was compared to commercial phenols test kit, which is commonly used for on-site screening in industrial streams and wastewaters. Finally, the approach was compared with a lab-bench standard method using real samples, i.e., high-performance liquid chromatography with a photodiode array detector (HPLC-DAD).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000741151200005	Publication Date	2021-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1572-6657; 1873-2569	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.5
	Call Number	UA @ admin @ c:irua:184384			Serial	7150
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	Author	Ortiz-Aguayo, D.; De Wael, K.; del Valle, M.
	Title	Voltammetric sensing using an array of modified SPCE coupled with machine learning strategies for the improved identification of opioids in presence of cutting agents			Type	A1 Journal article
	Year	2021	Publication	Journal Of Electroanalytical Chemistry	Abbreviated Journal	J Electroanal Chem
	Volume	902	Issue		Pages	115770
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	This work reports the use of modified screen-printed carbon electrodes (SPCEs) for the identification of three drugs of abuse and two habitual cutting agents, caffeine and paracetamol, combining voltammetric sensing and chemometrics. In order to achieve this goal, codeine, heroin and morphine were subjected to Square Wave Voltammetry (SWV) at pH 7, in order to elucidate their electrochemical fingerprints. The optimized SPCEs electrode array, which have a differentiated response for the three oxidizable compounds, was derived from Carbon, Prussian blue, Cobalt (II) phthalocyanine, Copper (II) oxide, Polypyrrole and Palladium nanoparticles ink-modified carbon electrodes. Finally, Principal Component Analysis (PCA) coupled with Silhouette parameter assessment was used to select the most suitable combination of sensors for identification of drugs of abuse in presence of cutting agents.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000714415500006	Publication Date	2021-10-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1572-6657; 1873-2569	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.012	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.012
	Call Number	UA @ admin @ c:irua:184018			Serial	8745
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	Author	Martin, J.M.L.; François, J.P.; Gijbels, R.
	Title	A critical comparison of MINDO/3, MNDO, AM1 and PM3 for a model problem: carbon clusters C₂-C₁₀. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants			Type	A1 Journal article
	Year	1991	Publication	Journal of computational chemistry	Abbreviated Journal	J Comput Chem
	Volume	12	Issue		Pages	52-70
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Wiley	Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1991EQ52200006	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0192-8651; 1096-987x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.589	Times cited	76	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:712			Serial	541
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	Author	Lemberge, P.; Deraedt, I.; Janssens, K.; van Espen, P.
	Title	Quantitative analysis of 16-17th century archaeological glass vessels using PLS regression of EPXMA and μ-XRF data			Type	A1 Journal article
	Year	2000	Publication	Journal of chemometrics	Abbreviated Journal	J Chemometr
	Volume	14	Issue		Pages	751-763
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000090065100026	Publication Date	2002-09-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0886-9383	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.884	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.884; 2000 IF: 2.081
	Call Number	UA @ admin @ c:irua:32405			Serial	5793
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	Author	Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G.
	Title	Establishing uniform acceptance in force biased Monte Carlo simulations			Type	A1 Journal article
	Year	2012	Publication	Journal of chemical theory and computation	Abbreviated Journal	J Chem Theory Comput
	Volume	8	Issue	6	Pages	1865-1869
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000305092400002	Publication Date	2012-05-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9618;1549-9626;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 5.245; 2012 IF: 5.389
	Call Number	UA @ lucian @ c:irua:99090			Serial	1082
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	Author	Bal, K.M.; Neyts, E.C.
	Title	Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds			Type	A1 Journal article
	Year	2015	Publication	Journal of chemical theory and computation	Abbreviated Journal	J Chem Theory Comput
	Volume	11	Issue	11	Pages	4545-4554
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362921700004	Publication Date	2015-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9618	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited	41	Open Access
	Notes	K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. 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), funded by the Hercules Foundation and the Flemish Government−Department EWI.			Approved	Most recent IF: 5.245; 2015 IF: 5.498
	Call Number	c:irua:128183			Serial	3991
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	Author	Bal, K.M.
	Title	Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Theory And Computation	Abbreviated Journal	J Chem Theory Comput
	Volume	17	Issue	11	Pages	6766-6774
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000718183600008	Publication Date	2021-10-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9618	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.245
	Call Number	UA @ admin @ c:irua:184676			Serial	8479
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	Author	Sóti, V.; Jacquet, N.; Apers, S.; Richel, A.; Lenaerts, S.; Cornet, I.
	Title	Monitoring the laccase reaction of vanillin and poplar hydrolysate			Type	A1 Journal article
	Year	2016	Publication	Journal of chemical technology and biotechnology	Abbreviated Journal	J Chem Technol Biot
	Volume	91	Issue	6	Pages	1914-1922
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE)
	Abstract	BACKGROUND Laccase is an intensively researched enzyme for industrial use. Except for decolorisation measurements, HPLC analysis is the conventional method for monitoring the phenolic removal during laccase enzyme reaction. This paper reports an investigation of the continuous UV absorbance follow-up of the laccase reaction with steam pretreated poplar hydrolysate. RESULTS Vanillin was used as a model substrate and lignocellulose xylose rich fraction (XRF) as a biologically complex substrate for laccase detoxification. The reaction was followed by HPLC-UV as well as by UV spectrometric measurements. Results suggest that the reaction can be successfully monitored by measuring the change of UV absorbance at 280 nm, without previous compound separation. In case of XRF experiments the spectrophotometric follow-up is especially useful, as HPLC analysis takes a long time and provides less information than in case of single substrates. The method seems to be suitable for optimization and process control. CONCLUSION The obtained results can help to construct a fast, easy and straightforward monitoring system for laccase-phenolic substrate reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375768300040	Publication Date	2015-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0268-2575; 1097-4660	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.135	Times cited	3	Open Access
	Notes	; This research is financed by the University of Antwerp (project number 15 FA100 002). ;			Approved	Most recent IF: 3.135
	Call Number	UA @ admin @ c:irua:127694			Serial	5972
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	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
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	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
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	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
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	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
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	Author	Lamoen, D.; Michel, K.H.
	Title	Crystal field, orientational order, and lattice contraction in solid C₆₀			Type	A1 Journal article
	Year	1994	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	101	Issue		Pages	1435-1443
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1994NW97900058	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	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
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	Author	Verberck, B.; Michel, K.H.; Nikolaev, A.V.
	Title	Crystal structures of polymerized fullerides AC₆₀, A=K, Rb, Cs, and alkali-mediated interactions			Type	A1 Journal article
	Year	2002	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	116	Issue	23	Pages	10462-10474
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000175905800044	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 2.965; 2002 IF: 2.998
	Call Number	UA @ lucian @ c:irua:103350			Serial	578
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	Author	Singh, S.K.; Neek-Amal, M.; Peeters, F.M.
	Title	Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy			Type	A1 Journal article
	Year	2014	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	140	Issue	7	Pages	074304-74309
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000332039900020	Publication Date	2014-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;1089-7690;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	30	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 2.965; 2014 IF: 2.952
	Call Number	UA @ lucian @ c:irua:115857			Serial	1002
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	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
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	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
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	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
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	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	Bal, K.M.; Neyts, E.C.
	Title	On the time scale associated with Monte Carlo simulations			Type	A1 Journal article
	Year	2014	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	141	Issue	20	Pages	204104
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000345641400005	Publication Date	2014-11-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;1089-7690;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 2.965; 2014 IF: 2.952
	Call Number	UA @ lucian @ c:irua:120667			Serial	2459
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	Author	Verberck, B.; Vliegenthart, G.A.; Gompper, G.
	Title	Orientational ordering in solid C₆₀ fullerene-cubane			Type	A1 Journal article
	Year	2009	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	130	Issue	15	Pages	154510,1-154510,14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000265486300036	Publication Date	2009-04-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 2.965; 2009 IF: 3.093
	Call Number	UA @ lucian @ c:irua:77258			Serial	2519
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	Author	Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P.
	Title	Single chain elasticity and thermoelasticity of polyethylene			Type	A1 Journal article
	Year	2002	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	117	Issue	19	Pages	9028-9036
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000178934700046	Publication Date	2002-10-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 2.965; 2002 IF: 2.998
	Call Number	UA @ lucian @ c:irua:103862			Serial	3018
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	Author	Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R.
	Title	Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential			Type	A1 Journal article
	Year	2015	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	142	Issue	142	Pages	024902
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000348129700053	Publication Date	2015-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;1089-7690;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	7	Open Access
	Notes	; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ;			Approved	Most recent IF: 2.965; 2015 IF: 2.952
	Call Number	c:irua:123832			Serial	3267
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	Author	Nikolaev, A.V.; Michel, K.H.
	Title	Superexchange and electron correlations in alkali fullerides AC₆₀, A=K, Rb, Cs			Type	A1 Journal article
	Year	2005	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	122	Issue	6	Pages	064310-64314
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000226918100018	Publication Date	2005-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 2.965; 2005 IF: 3.138
	Call Number	UA @ lucian @ c:irua:102740			Serial	3377
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	Author	Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M.
	Title	Superposition of quantum and classical rotational motions in Sc₂C₂@C₈₄ fullerite			Type	A1 Journal article
	Year	2007	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	126	Issue	6	Pages	064304,1-15
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000244250200008	Publication Date	2007-02-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 2.965; 2007 IF: 3.044
	Call Number	UA @ lucian @ c:irua:63628			Serial	3381
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	Author	Leys, F.E.; March, N.H.; Lamoen, D.
	Title	Thermodynamic consistency and integral equations for the liquid structure			Type	A1 Journal article
	Year	2002	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	117	Issue		Pages	10726
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000179495000031	Publication Date	2002-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	2.965	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.965; 2002 IF: 2.998
	Call Number	UA @ lucian @ c:irua:41406			Serial	3634
Permanent link to this record