Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions (English)
- New search for: Laurent, Adèle D
- New search for: Laurent, Adèle D
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In:
Journal of molecular modeling
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22
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2016
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ISSN:
- Article (Journal) / Print
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Title:Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions
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Published in:Journal of molecular modeling ; 22, 11 ; 1-8
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Place of publication:Berlin
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Publication date:2016
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.06 / 35.06
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Table of contents – Volume 22, Issue 11
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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Determination of the effects of water adsorption on the sensitivity and detonation performance of the explosive JOB-9003 by molecular dynamics simulationHang, GuiYun / Yu, WenLi / Wang, Tao / Li, Zhen et al. | 2016
- 1
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Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptionsLaurent, Adèle D. / Otten, Edwin / Le Guennic, Boris / Jacquemin, Denis et al. | 2016
- 1
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Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groupsSun, Chaofan / Bai, Yanpeng / Li, Yuanzuo / Liu, Dejiang / Xu, Beibei / Wang, Qungui et al. | 2016
- 1
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Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivativesJúnior, Rogério V. A. / Moura, Gustavo L. C. / Lima, Nathalia B. D. et al. | 2016
- 1
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A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1Stewart, James J. P. et al. | 2016
- 1
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A theoretical analysis of substituent electronic effects on phosphine-borane bondsSibbald, Paul A. et al. | 2016
- 1
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Mechanism for phenanthridines synthesis by nitrogenation of 2-acetylbiphenyls in acidic solution: a DFT studyGuo, Lihui / Zhang, Fuqiang / Zhang, Xiang et al. | 2016
- 1
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Molecular insights into the binding of phosphoinositides to the TH domain region of TIPE proteinsAntony, Priya / Baby, Bincy / Vijayan, Ranjit et al. | 2016
- 1
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TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acidCheng, Xueli et al. | 2016
- 1
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3D structure prediction of histone acetyltransferase proteins of the MYST family and their interactome in Arabidopsis thalianaRaevsky, A. V. / Sharifi, M. / Samofalova, D. A. / Karpov, P. A. / Blume, Y. B. et al. | 2016
- 1
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Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental dataBelaidi, Houmam / Belaidi, Salah / Katan, Claudine / Latouche, Camille / Boucekkine, Abdou et al. | 2016
- 1
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Immunogenic decapeptide in melanoma immunotherapyMishra, Navnit Kumar / Sharma, Anil Kumar / Mukherjee, Tapan Kumar et al. | 2016
- 1
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In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solventVijayakumar, Vinodhkumar / Vijayaraj, Ramadoss / Peters, Günther H. et al. | 2016
- 1
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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?García, Juan Sanz / Alary, Fabienne / Boggio-Pasqua, Martial / Dixon, Isabelle M. / Heully, Jean-Louis et al. | 2016
- 1
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Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approachZheng, Yan-Zhen / Zhou, Yu / Liang, Qin / Chen, Da-Fu / Guo, Rui et al. | 2016
- 1
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Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na+-polyethacrylate aqueous solutionSappidi, Praveenkumar / Natarajan, Upendra et al. | 2016
- 1
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Computational study of the interaction between NO, NO+, and NO− with H2OOrenha, Renato P. / San Gregorio, Letícia R. / Galembeck, Sérgio E. et al. | 2016
- 1
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The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolitesKhalilian, M. Hossein / Mirzaei, Saber / Taherpour, Avat Arman et al. | 2016
- 1
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Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2Proietti, G. / Abelak, K. K. / Bishop-Bailey, D. / Macchiarulo, A. / Nobeli, I. et al. | 2016
- 1
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Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoproteinConceição de Souza, Rafael / Medeiros Muniz, Gabriela / Siqueira, Andrei Santos / Melo Lima, Adonis / Silva, Alessandra Pereira / Gonçalves, Evonnildo Costa / Silva Gonçalves Vianez Júnior, João Lídio et al. | 2016
- 1
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Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionalsLaine, Marina / Barbosa, Nuno A. / Wieczorek, Robert / Melnikov, Mikhail Ya. / Filarowski, Aleksander et al. | 2016
- 1
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Planar aromaticity of D N h -symmetrical systems as a perturbed two-dimensional (2D) rigid rotorTikhonov, Denis S. et al. | 2016
- 1
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Altered torquoselectivity of fluorine in the iron-tricarbonyl-mediated thermal ring opening of 3-fluorocyclobutene: a density-functional explorationPrathipa, Chandresakaran / Akilandeswari, Lakshminarayanan et al. | 2016
- 1
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Computational investigation of the properties of double furazan-based and furoxan-based energetic materialsXia, Mingzhu / Chu, Yuting / Wang, Tianyi / Lei, Wu / Wang, Fengyun et al. | 2016
- 1
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Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequenciesBarnes, Loïc / Schindler, Baptiste / Compagnon, Isabelle / Allouche, Abdul-Rahman et al. | 2016
- 1
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Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediatesBacchus-Montabonel, M. C. / Calvo, F. et al. | 2016
- 1
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Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculationsRamos, Javier / Cruz, Victor L. et al. | 2016
- 1
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Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquidsChevrot, Guillaume / Fileti, Eudes Eterno / Chaban, Vitaly V. et al. | 2016
- 1
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DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination spherePatra, Ranjan / Maldivi, Pascale et al. | 2016
- 1
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Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakesChakraborty, Debdutta / Chattaraj, Pratim Kumar et al. | 2016
- 1
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Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3Lao, Xingzhen / Bao, Jingxiao / Yu, Tingting / Li, Qingqing / Zheng, Heng et al. | 2016