Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy (English)
- New search for: Coccia, Emanuele
- New search for: Luppi, Eleonora
- New search for: Coccia, Emanuele
- New search for: Luppi, Eleonora
In:
Theoretical Chemistry Accounts
;
135
, 2
;
2016
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy
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Contributors:Coccia, Emanuele ( author ) / Luppi, Eleonora ( author )
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Published in:Theoretical Chemistry Accounts ; 135, 2
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Publisher:
- New search for: Springer Berlin Heidelberg
- 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:Electronic Resource
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Language:English
- New search for: 35.00 / 35.00$jChemie: Allgemeines
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.00 Chemie: Allgemeines / 35.00$jChemie: Allgemeines -
Source:
Table of contents – Volume 135, Issue 2
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.
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Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptidesZhang, Lei / Li, Wei / Fang, Tao / Li, Shuhua et al. | 2016
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Energy, structure and topological characterization of the isomers of the 1/2 diacetyl/water complexDargent, D. / Zins, E. L. / Madebène, B. / Alikhani, M. E. et al. | 2016
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A research on excited-state intramolecular proton-transfer mechanism of a new chemosensorYang, Dapeng / Li, Peiying / Zheng, Rui / Wang, Yusheng / Lv, Jian et al. | 2016
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Intramolecular halogen bonding: an interacting quantum atoms studyYahia-Ouahmed, Meziane / Tognetti, Vincent / Joubert, Laurent et al. | 2016
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Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopyCoccia, Emanuele / Luppi, Eleonora et al. | 2016
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One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systemsAlam, Md. Mehboob / Daniel, Chantal et al. | 2016
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Probing the ESIPT process in 2-amino-1,4-naphthoquinone: thermodynamics properties, solvent effect and chemometric analysisRocha, Eduardo Pereira / Ramalho, Teodorico Castro et al. | 2016
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Radiation damage in X-ray crystallography: a quantum-mechanical study of photoinduced defect formation in beeswax-analogue n-eicosane crystalsBernasconi, Leonardo / Brandao-Neto, José et al. | 2016
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Role of water in intramolecular proton transfer reactions of formamide and thioformamideGuzmán-Angel, Daniela / Inostroza-Rivera, Ricardo / Gutiérrez-Oliva, Soledad / Herrera, Bárbara / Toro-Labbé, Alejandro et al. | 2016
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The key role of the sequential proton loss electron transfer mechanism on the free radical scavenging activity of some melatonin-related compoundsÁlvarez-Diduk, Ruslán / Galano, Annia / Tan, Dun Xian / Reiter, Russel J. et al. | 2016
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Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elementsPueyo Bellafont, Noèlia / Álvarez Saiz, Gabriel / Viñes, Francesc / Illas, Francesc et al. | 2016
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Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical studyXerri, Bertrand / Labat, Frédéric / Guo, Kunpeng / Yang, Shihe / Adamo, Carlo et al. | 2016
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Modeling p-type charge transport in thienoacene analogs of pentaceneCanola, Sofia / Pecoraro, Claudia / Negri, Fabrizia et al. | 2016
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A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solutionOlszówka, Marta / Russo, Rosario / Mancini, Giordano / Cappelli, Chiara et al. | 2016
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Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimerFrancés-Monerris, Antonio / Segarra-Martí, Javier / Merchán, Manuela / Roca-Sanjuán, Daniel et al. | 2016
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Thermal properties of the orthorhombic $ CaSnO_{3} $ perovskite under pressure from ab initio quasi-harmonic calculationsMaul, J. / Santos, I. M. G. / Sambrano, J. R. / Erba, A. et al. | 2016
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22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterizationAlberto, Marta E. / Comuzzi, Clara / Thandu, Merlyn / Adamo, Carlo / Russo, Nino et al. | 2016
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How well can B3LYP heats of formation be improved by dispersion correction models?Zhou, Yuwei / Wu, Jianming / Xu, Xin et al. | 2016
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A theoretical study on the anticancer drug Au(I) N-heterocyclic carbine complexes [($ R_{2} $Im)2Au]+ (R = Me, Et, i-Pr, and n-Pr) binding to cysteine and selenocysteine residuesZhou, Xiaoyu / Zhou, Lixin et al. | 2016