TY  - CONF
AU  - Veljković, Ivana S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6696
AB  - One of the key properties of explosives that makes them prone to detonation is a positive charge above the central regions of the molecular surface. Electrostatic potential maps were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene, and pentacene. Results of calculations performed at PBE/6-311G** level show that with the increase in the number of condensed aromatic rings positive values of electrostatic potentials in the central regions of studied nitroaromatic molecules decreases. Results obtained by bond dissociation energy analysis are consistent with the calculated electrostatic potential maps indicating that aromatic system size could be used as a tool to modify the sensitivity toward detonation of nitroaromatic explosives.
AB  - Jedno od ključnih svojstava eksploziva koje ih čini sklonim detonaciji je pozitivno naelektrisanje iznad centralnih delova molekularne površine. Mape elektrostatičkog potencijala su izračunate za tetranitro-derivat benzena, naftalena, antracena, tetracena i pentacena. Rezultati proračuna na nivou PBE/6-311G** pokazuju da sa povećanjem broja kondenzovanih aromatičnih prstenova opadaju pozitivne vrednosti elektrostatičkih potencijala u centralnim delovima ispitivanih nitroaromatičnih molekula. Rezultati dobijeni analizom energije disocijacije veze su u skladu sa izračunatim mapama elektrostatičkog potencijala koje ukazuju na to da se veličina aromatičnog sistema može koristiti kao alat za modifikovanje osetljivosti prema detonaciji nitroaromatičnog eksploziva.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
T1  - Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives
T1  - Teorijsko proučavanje uticaja veličine aromatičnog sistema na osetljivost nitroaromatičnih eksploziva
SP  - 153
EP  - 153
UR  - https://hdl.handle.net/21.15107/rcub_cer_6696
ER  - 

@conference{
author = "Veljković, Ivana S. and Radovanović, Jelena and Veljković, Dušan",
year = "2022",
abstract = "One of the key properties of explosives that makes them prone to detonation is a positive charge above the central regions of the molecular surface. Electrostatic potential maps were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene, and pentacene. Results of calculations performed at PBE/6-311G** level show that with the increase in the number of condensed aromatic rings positive values of electrostatic potentials in the central regions of studied nitroaromatic molecules decreases. Results obtained by bond dissociation energy analysis are consistent with the calculated electrostatic potential maps indicating that aromatic system size could be used as a tool to modify the sensitivity toward detonation of nitroaromatic explosives., Jedno od ključnih svojstava eksploziva koje ih čini sklonim detonaciji je pozitivno naelektrisanje iznad centralnih delova molekularne površine. Mape elektrostatičkog potencijala su izračunate za tetranitro-derivat benzena, naftalena, antracena, tetracena i pentacena. Rezultati proračuna na nivou PBE/6-311G** pokazuju da sa povećanjem broja kondenzovanih aromatičnih prstenova opadaju pozitivne vrednosti elektrostatičkih potencijala u centralnim delovima ispitivanih nitroaromatičnih molekula. Rezultati dobijeni analizom energije disocijacije veze su u skladu sa izračunatim mapama elektrostatičkog potencijala koje ukazuju na to da se veličina aromatičnog sistema može koristiti kao alat za modifikovanje osetljivosti prema detonaciji nitroaromatičnog eksploziva.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd",
title = "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives, Teorijsko proučavanje uticaja veličine aromatičnog sistema na osetljivost nitroaromatičnih eksploziva",
pages = "153-153",
url = "https://hdl.handle.net/21.15107/rcub_cer_6696"
}

Veljković, I. S., Radovanović, J.,& Veljković, D.. (2022). Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
Belgrade : Serbian Chemical Society., 153-153.
https://hdl.handle.net/21.15107/rcub_cer_6696

Veljković IS, Radovanović J, Veljković D. Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd. 2022;:153-153.
https://hdl.handle.net/21.15107/rcub_cer_6696 .

Veljković, Ivana S., Radovanović, Jelena, Veljković, Dušan, "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives" in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd (2022):153-153,
https://hdl.handle.net/21.15107/rcub_cer_6696 .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4774
AB  - Positive values of electrostatic potentials above the central regions of the molecular surface are strongly related to the high sensitivities of highly energetic molecules. The influence of aromatic system size on the positive values of electrostatic potentials and bond dissociation energies of C–NO2 bonds was studied by Density Functional Theory (DFT) calculations on a series of polycyclic nitroaromatic molecules. Calculations performed at PBE/6-311G** level showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of selected energetic molecules decrease from 32.78 kcal mol−1 (1,2,4,5-tetranitrobenzene) to 15.28 kcal mol−1 (2,3,9,10-tetranitropentacene) leading to the decrease in the sensitivities of these molecules towards detonation. Results of the analysis of electrostatic potential maps were in agreement with the trends in bond dissociation energies calculated for C–NO2 bonds of studied nitroaromatic molecules. Bond dissociation energies values indicate that the C–NO2 bond in the molecule of 1,2,4,5-tetranitrobenzene (56.72 kcal mol−1) is weaker compared to the nitroaromatic molecules with the additional condensed aromatic rings and with a similar arrangement of –NO2 groups (59.75 kcal mol−1 in the case of 2,3,9,10-tetranitropentacene). The influence of the mutual arrangement of –NO2 groups on the sensitivity of nitroaromatic molecules was also analyzed. Results obtained within this study could be of great importance for the development of new classes of highly energetic molecules with lower sensitivity towards detonation.
PB  - Royal Society  of Chemistry
T2  - RSC Advances
T1  - How aromatic system size affects the sensitivities of highly energetic molecules?
IS  - 11
SP  - 31933
EP  - 31940
DO  - 10.1039/d1ra06482g
ER  - 

@article{
author = "Veljković, Ivana S. and Radovanović, Jelena and Veljković, Dušan Ž.",
year = "2021",
abstract = "Positive values of electrostatic potentials above the central regions of the molecular surface are strongly related to the high sensitivities of highly energetic molecules. The influence of aromatic system size on the positive values of electrostatic potentials and bond dissociation energies of C–NO2 bonds was studied by Density Functional Theory (DFT) calculations on a series of polycyclic nitroaromatic molecules. Calculations performed at PBE/6-311G** level showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of selected energetic molecules decrease from 32.78 kcal mol−1 (1,2,4,5-tetranitrobenzene) to 15.28 kcal mol−1 (2,3,9,10-tetranitropentacene) leading to the decrease in the sensitivities of these molecules towards detonation. Results of the analysis of electrostatic potential maps were in agreement with the trends in bond dissociation energies calculated for C–NO2 bonds of studied nitroaromatic molecules. Bond dissociation energies values indicate that the C–NO2 bond in the molecule of 1,2,4,5-tetranitrobenzene (56.72 kcal mol−1) is weaker compared to the nitroaromatic molecules with the additional condensed aromatic rings and with a similar arrangement of –NO2 groups (59.75 kcal mol−1 in the case of 2,3,9,10-tetranitropentacene). The influence of the mutual arrangement of –NO2 groups on the sensitivity of nitroaromatic molecules was also analyzed. Results obtained within this study could be of great importance for the development of new classes of highly energetic molecules with lower sensitivity towards detonation.",
publisher = "Royal Society  of Chemistry",
journal = "RSC Advances",
title = "How aromatic system size affects the sensitivities of highly energetic molecules?",
number = "11",
pages = "31933-31940",
doi = "10.1039/d1ra06482g"
}

Veljković, I. S., Radovanović, J.,& Veljković, D. Ž.. (2021). How aromatic system size affects the sensitivities of highly energetic molecules?. in RSC Advances
Royal Society  of Chemistry.(11), 31933-31940.
https://doi.org/10.1039/d1ra06482g

Veljković IS, Radovanović J, Veljković DŽ. How aromatic system size affects the sensitivities of highly energetic molecules?. in RSC Advances. 2021;(11):31933-31940.
doi:10.1039/d1ra06482g .

Veljković, Ivana S., Radovanović, Jelena, Veljković, Dušan Ž., "How aromatic system size affects the sensitivities of highly energetic molecules?" in RSC Advances, no. 11 (2021):31933-31940,
https://doi.org/10.1039/d1ra06482g . .

TY  - JOUR
AU  - Hamed, T A
AU  - Adamovic, N
AU  - Aeberhard, U
AU  - Alonso-Alvarez, D
AU  - Amin-Akhlaghi, Z
AU  - Auf Der Maur, M
AU  - Beattie, N
AU  - Bednar, N
AU  - Berland, K
AU  - Birner, S
AU  - Califano, M
AU  - Capan, I
AU  - Cerne, B
AU  - Chilibon, I
AU  - Connolly, J P
AU  - Juan, F C
AU  - Coutinho, J
AU  - David, C
AU  - Deppert, K
AU  - Donchev, V
AU  - Drev, M
AU  - Ehlen, B
AU  - Ekins-Daukes, N
AU  - Even, J
AU  - Fara, L
AU  - Marron, D F
AU  - Gagliardi, A
AU  - Garrido, B
AU  - Gianneta, V
AU  - Gomes, M
AU  - Guillemoles, J.-F.
AU  - Guina, M
AU  - Halme, J
AU  - Hocevar, M
AU  - Jacak, L
AU  - Jacak, W
AU  - Jakšić, Zoran
AU  - Joseph, L K
AU  - Kassavetis, S
AU  - Kazukauskas, V
AU  - Kleider, J.-P.
AU  - Kluczyk, K
AU  - Kopecek, R
AU  - Krasovec, U O
AU  - Lazzari, J.-L.
AU  - Lifshitz, E
AU  - Loncaric, M
AU  - Madsen, S P
AU  - Vega, A M
AU  - Mencaraglia, D
AU  - Messing, M E
AU  - Armando, F M
AU  - Nassiopoulou, A G
AU  - Neijm, A
AU  - Nemcsics, A
AU  - Neto, V
AU  - Pedesseau, L
AU  - Persson, C
AU  - Petridis, K
AU  - Popescu, L
AU  - Pucker, G
AU  - Radovanović, Jelena
AU  - Rimada, J C
AU  - Ristova, M
AU  - Savic, I
AU  - Savin, H
AU  - Sendova-Vassileva, M
AU  - Sengul, A
AU  - Silva, J
AU  - Steiner, U
AU  - Storch, J
AU  - Stratakis, E
AU  - Tao, S
AU  - Tomanek, P
AU  - Tomić, Stanko
AU  - Tukiainen, A
AU  - Turan, R
AU  - Ulloa, J M
AU  - Wang, S
AU  - Yuksel, F
AU  - Zadny, J
AU  - Zarbakhsh, J
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2929
AB  - Photovoltaics is amongst the most important technologies for renewable energy sources, and plays a key role in the development of a society with a smaller environmental footprint. Key parameters for solar cells are their energy conversion efficiency, their operating lifetime, and the cost of the energy obtained from a photovoltaic system compared to other sources. The optimization of these aspects involves the exploitation of new materials and development of novel solar cell concepts and designs. Both theoretical modeling and characterization of such devices require a comprehensive view including all scales from the atomic to the macroscopic and industrial scale. The different length scales of the electronic and optical degrees of freedoms specifically lead to an intrinsic need for multiscale simulation, which is accentuated in many advanced photovoltaics concepts including nanostructured regions. Therefore, multiscale modeling has found particular interest in the photovoltaics community, as a tool to advance the field beyond its current limits. In this article, we review the field of multiscale techniques applied to photovoltaics, and we discuss opportunities and remaining challenges. © T. Abu Hamed et al., published by EDP Sciences, 2018.
PB  - EDP Sciences
T2  - EPJ Photovoltaics
T1  - Multiscale in modelling and validation for solar photovoltaics
VL  - 9
DO  - 10.1051/epjpv/2018008
ER  - 

@article{
author = "Hamed, T A and Adamovic, N and Aeberhard, U and Alonso-Alvarez, D and Amin-Akhlaghi, Z and Auf Der Maur, M and Beattie, N and Bednar, N and Berland, K and Birner, S and Califano, M and Capan, I and Cerne, B and Chilibon, I and Connolly, J P and Juan, F C and Coutinho, J and David, C and Deppert, K and Donchev, V and Drev, M and Ehlen, B and Ekins-Daukes, N and Even, J and Fara, L and Marron, D F and Gagliardi, A and Garrido, B and Gianneta, V and Gomes, M and Guillemoles, J.-F. and Guina, M and Halme, J and Hocevar, M and Jacak, L and Jacak, W and Jakšić, Zoran and Joseph, L K and Kassavetis, S and Kazukauskas, V and Kleider, J.-P. and Kluczyk, K and Kopecek, R and Krasovec, U O and Lazzari, J.-L. and Lifshitz, E and Loncaric, M and Madsen, S P and Vega, A M and Mencaraglia, D and Messing, M E and Armando, F M and Nassiopoulou, A G and Neijm, A and Nemcsics, A and Neto, V and Pedesseau, L and Persson, C and Petridis, K and Popescu, L and Pucker, G and Radovanović, Jelena and Rimada, J C and Ristova, M and Savic, I and Savin, H and Sendova-Vassileva, M and Sengul, A and Silva, J and Steiner, U and Storch, J and Stratakis, E and Tao, S and Tomanek, P and Tomić, Stanko and Tukiainen, A and Turan, R and Ulloa, J M and Wang, S and Yuksel, F and Zadny, J and Zarbakhsh, J",
year = "2018",
abstract = "Photovoltaics is amongst the most important technologies for renewable energy sources, and plays a key role in the development of a society with a smaller environmental footprint. Key parameters for solar cells are their energy conversion efficiency, their operating lifetime, and the cost of the energy obtained from a photovoltaic system compared to other sources. The optimization of these aspects involves the exploitation of new materials and development of novel solar cell concepts and designs. Both theoretical modeling and characterization of such devices require a comprehensive view including all scales from the atomic to the macroscopic and industrial scale. The different length scales of the electronic and optical degrees of freedoms specifically lead to an intrinsic need for multiscale simulation, which is accentuated in many advanced photovoltaics concepts including nanostructured regions. Therefore, multiscale modeling has found particular interest in the photovoltaics community, as a tool to advance the field beyond its current limits. In this article, we review the field of multiscale techniques applied to photovoltaics, and we discuss opportunities and remaining challenges. © T. Abu Hamed et al., published by EDP Sciences, 2018.",
publisher = "EDP Sciences",
journal = "EPJ Photovoltaics",
title = "Multiscale in modelling and validation for solar photovoltaics",
volume = "9",
doi = "10.1051/epjpv/2018008"
}

Hamed, T. A., Adamovic, N., Aeberhard, U., Alonso-Alvarez, D., Amin-Akhlaghi, Z., Auf Der Maur, M., Beattie, N., Bednar, N., Berland, K., Birner, S., Califano, M., Capan, I., Cerne, B., Chilibon, I., Connolly, J. P., Juan, F. C., Coutinho, J., David, C., Deppert, K., Donchev, V., Drev, M., Ehlen, B., Ekins-Daukes, N., Even, J., Fara, L., Marron, D. F., Gagliardi, A., Garrido, B., Gianneta, V., Gomes, M., Guillemoles, J.-F., Guina, M., Halme, J., Hocevar, M., Jacak, L., Jacak, W., Jakšić, Z., Joseph, L. K., Kassavetis, S., Kazukauskas, V., Kleider, J.-P., Kluczyk, K., Kopecek, R., Krasovec, U. O., Lazzari, J.-L., Lifshitz, E., Loncaric, M., Madsen, S. P., Vega, A. M., Mencaraglia, D., Messing, M. E., Armando, F. M., Nassiopoulou, A. G., Neijm, A., Nemcsics, A., Neto, V., Pedesseau, L., Persson, C., Petridis, K., Popescu, L., Pucker, G., Radovanović, J., Rimada, J. C., Ristova, M., Savic, I., Savin, H., Sendova-Vassileva, M., Sengul, A., Silva, J., Steiner, U., Storch, J., Stratakis, E., Tao, S., Tomanek, P., Tomić, S., Tukiainen, A., Turan, R., Ulloa, J. M., Wang, S., Yuksel, F., Zadny, J.,& Zarbakhsh, J.. (2018). Multiscale in modelling and validation for solar photovoltaics. in EPJ Photovoltaics
EDP Sciences., 9.
https://doi.org/10.1051/epjpv/2018008

Hamed TA, Adamovic N, Aeberhard U, Alonso-Alvarez D, Amin-Akhlaghi Z, Auf Der Maur M, Beattie N, Bednar N, Berland K, Birner S, Califano M, Capan I, Cerne B, Chilibon I, Connolly JP, Juan FC, Coutinho J, David C, Deppert K, Donchev V, Drev M, Ehlen B, Ekins-Daukes N, Even J, Fara L, Marron DF, Gagliardi A, Garrido B, Gianneta V, Gomes M, Guillemoles J, Guina M, Halme J, Hocevar M, Jacak L, Jacak W, Jakšić Z, Joseph LK, Kassavetis S, Kazukauskas V, Kleider J, Kluczyk K, Kopecek R, Krasovec UO, Lazzari J, Lifshitz E, Loncaric M, Madsen SP, Vega AM, Mencaraglia D, Messing ME, Armando FM, Nassiopoulou AG, Neijm A, Nemcsics A, Neto V, Pedesseau L, Persson C, Petridis K, Popescu L, Pucker G, Radovanović J, Rimada JC, Ristova M, Savic I, Savin H, Sendova-Vassileva M, Sengul A, Silva J, Steiner U, Storch J, Stratakis E, Tao S, Tomanek P, Tomić S, Tukiainen A, Turan R, Ulloa JM, Wang S, Yuksel F, Zadny J, Zarbakhsh J. Multiscale in modelling and validation for solar photovoltaics. in EPJ Photovoltaics. 2018;9.
doi:10.1051/epjpv/2018008 .

Hamed, T A, Adamovic, N, Aeberhard, U, Alonso-Alvarez, D, Amin-Akhlaghi, Z, Auf Der Maur, M, Beattie, N, Bednar, N, Berland, K, Birner, S, Califano, M, Capan, I, Cerne, B, Chilibon, I, Connolly, J P, Juan, F C, Coutinho, J, David, C, Deppert, K, Donchev, V, Drev, M, Ehlen, B, Ekins-Daukes, N, Even, J, Fara, L, Marron, D F, Gagliardi, A, Garrido, B, Gianneta, V, Gomes, M, Guillemoles, J.-F., Guina, M, Halme, J, Hocevar, M, Jacak, L, Jacak, W, Jakšić, Zoran, Joseph, L K, Kassavetis, S, Kazukauskas, V, Kleider, J.-P., Kluczyk, K, Kopecek, R, Krasovec, U O, Lazzari, J.-L., Lifshitz, E, Loncaric, M, Madsen, S P, Vega, A M, Mencaraglia, D, Messing, M E, Armando, F M, Nassiopoulou, A G, Neijm, A, Nemcsics, A, Neto, V, Pedesseau, L, Persson, C, Petridis, K, Popescu, L, Pucker, G, Radovanović, Jelena, Rimada, J C, Ristova, M, Savic, I, Savin, H, Sendova-Vassileva, M, Sengul, A, Silva, J, Steiner, U, Storch, J, Stratakis, E, Tao, S, Tomanek, P, Tomić, Stanko, Tukiainen, A, Turan, R, Ulloa, J M, Wang, S, Yuksel, F, Zadny, J, Zarbakhsh, J, "Multiscale in modelling and validation for solar photovoltaics" in EPJ Photovoltaics, 9 (2018),
https://doi.org/10.1051/epjpv/2018008 . .