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Author |
Title |
Year |
Publication |
Volume |
Times cited  |
Additional Links |
Links |
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Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
2017 |
Physical chemistry, chemical physics |
19 |
19 |
UA library record; WoS full record; WoS citing articles |
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Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms |
2020 |
Physical Chemistry Chemical Physics |
22 |
18 |
UA library record; WoS full record; WoS citing articles |
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Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
2020 |
Physical Chemistry Chemical Physics |
22 |
18 |
UA library record; WoS full record; WoS citing articles |
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Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. |
Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations |
2019 |
Physical chemistry, chemical physics |
21 |
17 |
UA library record; WoS full record; WoS citing articles |
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Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. |
Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties |
2020 |
Physical Chemistry Chemical Physics |
22 |
17 |
UA library record; WoS full record; WoS citing articles |
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Georgieva, V.; Todorov, I.T.; Bogaerts, A. |
Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential |
2010 |
Chemical physics letters |
485 |
16 |
UA library record; WoS full record; WoS citing articles |
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Sliem, M.A.; Turner, S.; Heeskens, D.; Kalidindi, S.B.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. |
Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis |
2012 |
Physical chemistry, chemical physics |
14 |
16 |
UA library record; WoS full record; WoS citing articles |
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Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
A first principles study of p-type defects in LaCrO3 |
2017 |
Physical chemistry, chemical physics |
19 |
16 |
UA library record; WoS full record; WoS citing articles |
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Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
1994 |
Chemical physics letters |
222 |
14 |
UA library record; WoS full record; WoS citing articles |
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Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
1998 |
The journal of chemical physics |
108 |
14 |
UA library record; WoS full record; WoS citing articles |
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Shariat, M.; Shokri, B.; Neyts, E.C. |
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition |
2013 |
Chemical physics letters |
590 |
14 |
UA library record; WoS full record; WoS citing articles |
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Michel, K.H. |
Sequence of orientational phase transitions in solid C60 |
1992 |
Chemical physics letters |
193 |
14 |
UA library record; WoS full record; WoS citing articles |
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Bittencourt, C.; van Lier, G.; Ke, X.; Suarez-Martinez, I.; Felten, A.; Ghijsen, J.; Van Tendeloo, G.; Ewels, C.O. |
Spectroscopy and defect identification for fluorinated carbon nanotubes |
2009 |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
10 |
14 |
UA library record; WoS full record; WoS citing articles |
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Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. |
Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite |
2007 |
The journal of chemical physics |
126 |
14 |
UA library record; WoS full record; WoS citing articles |
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Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. |
Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study |
2011 |
Chemical physics letters |
510 |
14 |
UA library record; WoS full record; WoS citing articles |
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Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions |
2002 |
The journal of chemical physics |
116 |
12 |
UA library record; WoS full record; WoS citing articles |
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Martin, J.M.L.; François, J.P.; Gijbels, R. |
On the effect of centrifugal stretching on the rotational partition function of an asymmetric top |
1991 |
The journal of chemical physics |
95 |
12 |
UA library record; WoS full record; WoS citing articles |
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Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 |
2016 |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
17 |
12 |
UA library record; WoS full record; WoS citing articles |
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Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
Structural and electronic properties of defects at grain boundaries in CuInSe2 |
2017 |
Physical chemistry, chemical physics |
19 |
12 |
UA library record; WoS full record; WoS citing articles |
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Nikolaev, A.V.; Michel, K.H. |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
2005 |
The journal of chemical physics |
122 |
11 |
UA library record; WoS full record; WoS citing articles |
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Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
2016 |
The journal of chemical physics |
145 |
11 |
UA library record; WoS full record; WoS citing articles |
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Kandemir, A.; Peeters, F.M.; Sahin, H. |
Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum |
2018 |
The journal of chemical physics |
149 |
11 |
UA library record; WoS full record; WoS citing articles |
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Ahenach, J.; Cool, P.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. |
Influence of water on the pillaring of montmorillonite with aminopropyltriethoxysilane |
1999 |
Physical chemistry, chemical physics |
1 |
10 |
UA library record; WoS full record; WoS citing articles |
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Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
2014 |
Physical chemistry, chemical physics |
16 |
10 |
UA library record; WoS full record; WoS citing articles |
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Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B. |
The role of hydrogen during Pt-Ga nanocatalyst formation |
2016 |
Physical chemistry, chemical physics |
18 |
10 |
UA library record; WoS full record; WoS citing articles |
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Shirazi, M.; Bogaerts, A.; Neyts, E.C. |
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics |
2017 |
Physical chemistry, chemical physics |
19 |
10 |
UA library record; WoS full record; WoS citing articles |
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Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) |
2020 |
Journal Of Chemical Physics |
152 |
10 |
UA library record; WoS full record; WoS citing articles |
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Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
On the relative stabilities of the linear and triangular forms of B3N |
1993 |
Chemical physics |
178 |
9 |
UA library record; WoS full record; WoS citing articles |
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Verberck, B.; Okazaki, T.; Tarakina, N.V. |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
2013 |
Physical chemistry, chemical physics |
15 |
9 |
UA library record; WoS full record; WoS citing articles |
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Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J. |
Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme |
2013 |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
14 |
9 |
UA library record; WoS full record; WoS citing articles |
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