Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study (English)
- New search for: Ponce-Pérez, R
- New search for: Ponce-Pérez, R
- New search for: Cocoletzi, Gregorio H
- New search for: Takeuchi, Noboru
In:
Journal of molecular modeling
;
23
, 12
; 1-7
;
2017
-
ISSN:
- Article (Journal) / Print
-
Title:Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study
-
Contributors:
-
Published in:Journal of molecular modeling ; 23, 12 ; 1-7
-
Publisher:
- New search for: Springer
-
Place of publication:Berlin
-
Publication date:2017
-
ISSN:
-
ZDBID:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 35.06 / 35.06
- Further information on Basic classification
-
Keywords:
-
Classification:
-
Source:
Table of contents – Volume 23, Issue 12
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
The influence of solvent on conformational properties of peptides with Aib residue—a DFT studyWałęsa, Roksana / Broda, Małgorzata A. et al. | 2017
- 1
-
DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligandsBrahim, Houari / Haddad, Boumediene / Brahim, Sefia / Guendouzi, Abdelkrim et al. | 2017
- 1
-
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and HO 2 / O 2 − $$ {HO}_2/{O}_2^{-} $$ radicalsLespade, Laure et al. | 2017
- 1
-
Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethyleneXue, Zhong-qing / He, Jing / Zhang, Jun / Zhang, Xi-liang / Chen, Yin-gang / Ren, Fu-de et al. | 2017
- 1
-
Adsorption of CO and NO molecules onto pentagonal clusters of aluminum: a DFT studySalazar-Villanueva, M. / Bautista Hernandez, A. / Flores Mendez, J. / Peláez Cid, A. A. / Valdez, S. et al. | 2017
- 1
-
Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation studyShu, Yao / Yi, Yong / Huo, Jichuan / Liu, Ning / Wang, Ke / Lu, Yingying / Wang, Xiaochuan / Wu, Zongkai / Shu, Yuanjie / Zhang, Shaowen et al. | 2017
- 1
-
A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteriesHosseinian, A. / Khosroshahi, E. Saedi / Nejati, K. / Edjlali, E. / Vessally, E. et al. | 2017
- 1
-
Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valenceMenacer, Rafik / May, Abdelghani / Belkhiri, Lotfi / Mousser, Abdelhamid et al. | 2017
- 1
-
Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalatorsAnithaa, V. S. / Vijayakumar, S. / Sudha, M. / Shankar, R. et al. | 2017
- 1
-
Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2 ρ (r) and ∇∇2 ρ (r)Calvo-Losada, S. / Quirante, J. J. et al. | 2017
- 1
-
Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory studyHa, Nguyen Ngoc / Cuong, Ngo Tuan / Hung, Hoang / Hung, Ha Manh / Trung, Vu Quoc et al. | 2017
- 1
-
Competitive/co-operative interactions in acid base sandwich: role of cation vs. substituentsKalpana, Ayyavoo / Akilandeswari, Lakshminarayanan et al. | 2017
- 1
-
Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite Formula Not Shown surface: CPMD and DFT calculationsGhatee, M. H. / Koleini, M. M. et al. | 2017
- 1
-
Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosivesHang, Gui-Yun / Yu, Wen-Li / Wang, Tao / Wang, Jin-Tao / Li, Zhen et al. | 2017
- 1
-
Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactionsChu, Runtian / Zhang, Xueying / Meng, Lingpeng / Zeng, Yanli et al. | 2017
- 1
-
Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakesKuamit, Thanawit / Ratanasak, Manussada / Rungnim, Chompoonut / Parasuk, Vudhichai et al. | 2017
- 1
-
Correction to: Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effectYi, Jiacheng / Fang, Hua et al. | 2017
- 1
-
Discovering the stacking landscape of a pyridine-pyridine systemSierański, Tomasz et al. | 2017
- 1
-
TCNE-modified graphene as an adsorbent for N2O molecule: a DFT studyRastegar, Somayeh F. / Osouleddini, Noushin et al. | 2017
- 1
-
Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)Zhu, Shuang-fei / Zhang, Shu-hai / Gou, Rui-jun / Han, Gang / Wu, Chun-lei / Ren, Fu-de et al. | 2017
- 1
-
Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite surface: CPMD and DFT calculationsGhatee, Mohammad Hadi / Koleini, Mohammad Mehdi et al. | 2017
- 1
-
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methodsHeidar-Zadeh, Farnaz / Ayers, Paul W. / Bultinck, Patrick et al. | 2017
- 1
-
Learning the deformation mechanism of poly(vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamicsWang, Linyuan / Ma, Jie / He, Xudong / Ke, Hao / Liu, Jian / Zhang, Chaoyang et al. | 2017
- 1
-
Electronic structures of elements according to ionization energiesZadeh, Dariush H. et al. | 2017
- 1
-
Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigationArokiyanathan, Agnes Lincy / Lakshmipathi, Senthilkumar et al. | 2017
- 1
-
Theoretical investigation on the covalence in AgRnX and XAgRn (X = F – I)Xinying, Li et al. | 2017
- 1
-
Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drugNoori Tahneh, Akram / Bagheri Novir, Samaneh / Balali, Ebrahim et al. | 2017
- 1
-
Study on the computer-aided design of high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frameLai, Wei-Peng / Yu, Tao / Liu, Ying-Zhe / Ma, Yi-Ding / Lian, Peng / Ge, Zhong-Xue / Lv, Jian et al. | 2017
- 1
-
Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methodsLima Bezerra Cavalcanti, Higo / Bruno Rocha, Gerd et al. | 2017
- 1
-
Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environmentMehralian, Fahimeh / Tadi Beni, Yaghoub et al. | 2017
- 1
-
Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperaturesHan, Gang / Li, Qi-fa / Gou, Rui-jun / Zhang, Shu-hai / Ren, Fu-de / Wang, Li / Guan, Rong et al. | 2017
- 1
-
MS-CASPT2 study of the ground and low lying states of CsH+Škoviera, Ján / Černušák, Ivan / Louis, Florent / Neogrády, Pavel et al. | 2017
- 1
-
A DFT study of a set of natural dyes for organic electronicsLima, Igo T. / Sousa, Leonardo / Freitas, Renato da S. / Junior, Luiz Antonio Ribeiro / Sousa Júnior, Rafael Timóteo / Silva Filho, Demétrio A. et al. | 2017
- 1
-
Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory studyPonce-Pérez, R. / Cocoletzi, Gregorio H. / Takeuchi, Noboru et al. | 2017
- 1
-
The electronic transport properties of B40 fullerenes with chalcogens as anchor atomsKaur, Rupendeep / Kaur, Jupinder et al. | 2017
- 1
-
Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60)Cruz-Borbolla, Julian / Garcia-Ochoa, Esteban / Narayanan, Jayanthi / Maldonado-Rivas, Pablo / Pandiyan, Thangarasu / Vásquez-Pérez, José M. et al. | 2017
- 1
-
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and Formula Not Shown radicalsLespade, L. et al. | 2017
- 1
-
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and radicalsLespade, Laure et al. | 2017