Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study (English)
- New search for: Suárez, Javier Amaya
- New search for: Suárez, Javier Amaya
- New search for: Plata, José J
- New search for: Márquez, Antonio M
- New search for: Sanz, Javier Fernández
In:
Theoretical chemistry accounts
;
135
, 3
; 1-8
;
2016
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ISSN:
- Article (Journal) / Print
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Title:Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
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Contributors:
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Published in:Theoretical chemistry accounts ; 135, 3 ; 1-8
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Publisher:
- New search for: Springer
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Place of publication:Berlin
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Publication date:2016
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Keywords:
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Source:
Table of contents – Volume 135, Issue 3
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
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The electronic states of the neutral vacancy in diamond: a quantum mechanical approachZelferino, Alessandro / Salustro, Simone / Baima, Jacopo / Lacivita, Valentina / Orlando, Roberto / Dovesi, Roberto et al. | 2016
- 1
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Catalysis design: from Ti-bis(enolato-imino) to Ti-bis(enolato-azo) in living olefin polymerization at DFT levelGiammarino, Gaetano / Villani, Vincenzo et al. | 2016
- 1
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Investigation on the chemical active sites of copper nanoclusters as nanocatalyst for the adsorption of acetylene: calibration of DFT method and basis setFarmanzadeh, Davood / Abdollahi, Tahereh et al. | 2016
- 1
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Bond breaking in stretched molecules: multi-reference methods versus density functional theoryKedziora, Gary S. / Barr, Stephen A. / Berry, Rajiv / Moller, James C. / Breitzman, Timothy D. et al. | 2016
- 1
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Effects of single water molecule on proton transfer reaction in uracil dimer cationTachikawa, Hiroto et al. | 2016
- 1
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Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT studySuárez, Javier Amaya / Plata, José J. / Márquez, Antonio M. / Sanz, Javier Fernández et al. | 2016
- 1
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Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methodsGaspari, Roberto / Labat, Frédéric / Manna, Liberato / Adamo, Carlo / Cavalli, Andrea et al. | 2016
- 1
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A force field for mackinawite surface simulations in an aqueous environmentTerranova, Umberto / Leeuw, Nora H. et al. | 2016
- 1
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Theoretical investigation on the reaction mechanism and kinetics of benzyl alcohol with OH radicalSun, Cuihong / Lv, Liqiang / Zhang, Shaowen et al. | 2016
- 1
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Optimizing link atom parameters for DNA QM/MM simulationsHitzenberger, Manuel / Ratanasak, Manussada / Parasuk, Vudhichai / Hofer, Thomas S. et al. | 2016
- 1
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Insights into the use of Au19Cu and Au19Pd clusters for adsorption of trivalent arsenicCortés-Arriagada, Diego / Toro-Labbé, Alejandro et al. | 2016
- 1
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Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosivesZhu, S. S. / Xu, T. / Yin, S. W. / Wang, Y. et al. | 2016
- 1
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Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic statesTerrabuio, Luiz Alberto / Haiduke, Roberto Luiz Andrade / Matta, Chérif F. et al. | 2016
- 1
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Computational study of the influence of the π-bridge conjugation order of novel molecular derivatives of coumarins for dye-sensitized solar cells using DFTSoto-Rojo, Rody / Baldenebro-López, Jesús / Glossman-Mitnik, Daniel et al. | 2016
- 1
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Theoretical studies on the mechanism of excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,c]phenazineZhang, Jinglai / Li, Yuanyuan / Guo, Xugeng et al. | 2016
- 1
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Stability of transient Cu+Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formationMirats, Andrea / Alí-Torres, Jorge / Rodríguez-Santiago, Luis / Sodupe, Mariona et al. | 2016
- 1
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Mechanism studies of the chemoselective ring opening of N-tosyl aziridines with aldehydes catalyzed by an N-heterocyclic carbene under aerobic conditionsLiu, Chunhui / Han, Peilin / Liu, Yankai / Tang, Mingsheng et al. | 2016
- 1
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Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approachesRecabarren, Rodrigo / Fuenzalida-Valdivia, Isabel / Alzate-Morales, Jans et al. | 2016
- 1
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On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT studyBecerra, Marcos / Real-Enriquez, Misael / Espinosa-Gavilanes, Carlos / Zambrano, Cesar H. / Almeida, Rafael / Torres, F. Javier / Rincón, Luis et al. | 2016
- 1
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A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solutionGalvão, Tiago L. P. / Kuznetsova, Alena / Gomes, José R. B. / Zheludkevich, Mikhail L. / Tedim, João / Ferreira, Mário G. S. et al. | 2016
- 1
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A topological analysis of the bonding in [M2(CO)10] and [M3(μ-H)3(CO)12] complexes (M = Mn, Tc, Re)Maelen, Juan F. / Cabeza, Javier A. et al. | 2016
- 1
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On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compoundsAlipour, Mojtaba et al. | 2016
- 1
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Quantitative structure–activity relationships to predict sweet and non-sweet tastesRojas, Cristian / Ballabio, Davide / Consonni, Viviana / Tripaldi, Piercosimo / Mauri, Andrea / Todeschini, Roberto et al. | 2016
- 1
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Theoretical studies on the hydrolysis mechanism of acetamipridSi, Huan / Zhang, Chaoqing / Luo, Xiaoling / Chen, Rong / Liang, Guoming et al. | 2016
- 1
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Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham schemeLacivita, Valentina / Rérat, Michel / Orlando, Roberto / Dovesi, Roberto / D’Arco, Philippe et al. | 2016
- 1
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Computational design of cucurbituril-acene hybrids for the optical detection of cesium ions: DFT and TD-DFT studiesPichierri, Fabio et al. | 2016
- 1
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Singlet–triplet excitation energies of substituted phenyl cations: a G4(MP2) and G4 theoretical studyRayne, Sierra / Forest, Kaya et al. | 2016
- 1
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Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulationsChiatti, Fabio / Delle Piane, Massimo / Ugliengo, Piero / Corno, Marta et al. | 2016
- 1
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Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogenDuke, Brian J. / Havenith, Remco W. A. et al. | 2016
- 1
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On the equivalence of radial potential models for diatomic moleculesOvando, G. / Peña, J. J. / Morales, J. et al. | 2016
- 1
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Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effectsMarazzi, Marco / Gattuso, Hugo / Monari, Antonio et al. | 2016
- 1
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Reaction dynamics of $$\hbox {CO}_2$$ CO 2 in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)Ma, Changru et al. | 2016
- 1
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Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediatePelegrini, Marina / Parreira, Renato L. T. / Ferrão, Luiz F. A. / Caramori, Giovanni F. / Ortolan, Alexandre O. / Silva, Eder H. / Roberto-Neto, Orlando / Rocco, Jose A. F. F. / Machado, Francisco B. C. et al. | 2016
- 1
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Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulationsDelle Piane, Massimo / Corno, Marta / Ugliengo, Piero et al. | 2016
- 1
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Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)Ma, Changru / Pietrucci, Fabio / Andreoni, Wanda et al. | 2016
- 1
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Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteriesLee, Ji Hye / Kang, Sung Gu / Kim, Il Tae / Kwon, Soonchul / Lee, Inwon / Lee, Seung Geol et al. | 2016
- 1
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Non-Born–Oppenheimer electron, nuclear and nuclear–electron second-order density matrices for exactly solvable four-particle model systemLudeña, E. V. / Iza, P. / Cornejo, M. / Zambrano, D. et al. | 2016
- 1
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Intermolecular perturbation in the self-assembly of melaminePetelski, A. N. / Duarte, Darío J. R. / Pamies, S. C. / Peruchena, N. M. / Sosa, G. L. et al. | 2016