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Author |
Title  |
Year |
Publication |
Volume |
Times cited |
Additional Links |
Links |
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Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. |
Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials |
2021 |
Physical Chemistry Chemical Physics |
23 |
|
UA library record; WoS full record; WoS citing articles |
|
|
|
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. |
Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy |
2014 |
The journal of chemical physics |
140 |
30 |
UA library record; WoS full record; WoS citing articles |
|
|
|
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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Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M. |
Enhanced electrochemical performance of Li-rich cathode materials through microstructural control |
2018 |
Physical chemistry, chemical physics |
20 |
36 |
UA library record; WoS full record; WoS citing articles |
|
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|
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
2023 |
Physical chemistry, chemical physics |
25 |
|
UA library record; WoS full record |
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Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. |
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism |
2021 |
Physical Chemistry Chemical Physics |
23 |
|
UA library record; WoS full record; WoS citing articles |
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Bal, K.M.; Neyts, E.C. |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
2022 |
Journal Of Chemical Physics |
157 |
|
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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Demirkol, Ö.; Sevik, C.; Demiroğlu, I. |
First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides |
2022 |
Physical chemistry, chemical physics |
24 |
|
UA library record; WoS full record; WoS citing articles |
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Martin, J.M.L.; François, J.P.; Gijbels, R. |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers |
1992 |
The journal of chemical physics |
96 |
59 |
UA library record; WoS full record; WoS citing articles |
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Martin, J.M.L.; François, J.P.; Gijbels, R. |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers |
1992 |
The journal of chemical physics |
97 |
22 |
UA library record; WoS full record; WoS citing articles |
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Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon |
2016 |
Physical chemistry, chemical physics |
18 |
34 |
UA library record; WoS full record; WoS citing articles |
|
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Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. |
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers |
2021 |
Physical Chemistry Chemical Physics |
23 |
|
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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Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
First-principles material modeling of solid-state electrolytes with the spinel structure |
2014 |
Physical chemistry, chemical physics |
|
8 |
UA library record; WoS full record; WoS citing articles |
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Çakir, D.; Peeters, F.M. |
Fluorographane : a promising material for bipolar doping of MoS2 |
2015 |
Physical chemistry, chemical physics |
17 |
7 |
UA library record; WoS full record; WoS citing articles |
|
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|
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
Free energy barriers from biased molecular dynamics simulations |
2020 |
Journal Of Chemical Physics |
153 |
|
UA library record; WoS full record; WoS citing articles |
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Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. |
Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage |
2016 |
Physical chemistry, chemical physics |
18 |
31 |
UA library record; WoS full record; WoS citing articles |
|
|
|
Lamoen, D.; Parrinello, M. |
Geometry and electronic structure of porphyrines and porphyrazines |
1996 |
Chemical Physics Letters |
248 |
46 |
UA library record; WoS full record; WoS citing articles |
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Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
2014 |
Physical chemistry, chemical physics |
16 |
23 |
UA library record; WoS full record; WoS citing articles |
|
|
|
Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. |
High-throughput analysis of tetragonal transition metal Xenes |
2022 |
Physical chemistry, chemical physics |
24 |
1 |
UA library record; WoS full record; WoS citing articles |
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Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. |
How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study |
2019 |
Physical chemistry, chemical physics |
21 |
1 |
UA library record; WoS full record; WoS citing articles |
|
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Neyts, E.; Bogaerts, A. |
Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study |
2006 |
Physical chemistry, chemical physics |
8 |
7 |
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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Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. |
Interface thermal conductivities induced by van der Waals interactions |
2024 |
Physical chemistry, chemical physics |
26 |
|
UA library record; WoS full record |
|
|
|
Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. |
Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution |
2019 |
Physical chemistry, chemical physics |
21 |
52 |
UA library record; WoS full record; WoS citing articles |
|
|
|
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
Ionized water confined in graphene nanochannels |
2019 |
Physical chemistry, chemical physics |
21 |
9 |
UA library record; WoS full record; WoS citing articles |
|
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Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B. |
Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method |
2000 |
Chemical physics letters |
317 |
344 |
UA library record; WoS full record; WoS citing articles |
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Kang, J.; Sahin, H.; Peeters, F.M. |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
2015 |
Physical chemistry, chemical physics |
17 |
83 |
UA library record; WoS full record; WoS citing articles |
|
|
|
Bal, K.M.; Neyts, E.C. |
Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches |
2018 |
Physical chemistry, chemical physics |
20 |
8 |
UA library record; WoS full record; WoS citing articles |
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