Zobrazeno 1 - 10 of 35 pro vyhledávání: '"Andrea Ligabue"'
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Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods
Autor: Rasmus Faber, Stephan P. A. Sauer, Andrea Ligabue, Maria W Jørgensen
Publikováno v: Jørgensen, M W, Faber, R, Ligabue, A & Sauer, S P A 2020, ' Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2) and SOPPA(CCSD) methods ', Journal of Chemical Theory and Computation, vol. 16, no. 5, pp. 3006-3018 . https://doi.org/10.1021/acs.jctc.9b01300
Jørgensen, M W, Faber, R, Ligabue, A & Sauer, S P A 2020, ' Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods ', Journal of Chemical Theory and Computation, vol. 16, no. 5, pp. 3006–3018 . https://doi.org/10.1021/acs.jctc.9b01300
A benchmark study of several correlated second-order methods for frequency-dependent polarizabilities has been carried out. For the benchmark, a set of 14 (hetero)aromatic medium-sized molecules has been chosen. For the first time, CC3 polarizabiliti
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52802d41a75eacca12f3f4ed9e7d9d78
https://pubmed.ncbi.nlm.nih.gov/32302474
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2
The Dalton quantum chemistry program system
Autor: Trygve Helgaker, Kasper Hald, Sonja Coriani, Andrea Ligabue, Christof Hättig, Stefan Knecht, Jógvan Magnus Haugaard Olsen, Keld L. Bak, Paweł Sałek, Heike Fliegl, Marcin Ziółkowski, Andreas J. Thorvaldsen, Alf C. Hennum, Kurt V. Mikkelsen, Stephan P. A. Sauer, Brannislav Jansik, Alfredo Sánchez de Merás, Johanna Kauczor, Luca Frediani, Sheela Kirpekar, Jacob Kongsted, Asger Halkier, Arnfinn Hykkerud Steindal, Jeppe Olsen, Zilvinas Rinkevicius, Maria Francesca Iozzi, Vladimir V. Rybkin, Thomas Bondo Pedersen, Vebjørn Bakken, David P. Tew, Stine Høst, Juan Ignacio Melo, Ola B. Lutnæs, Patrick Ettenhuber, Hans Ågren, Celestino Angeli, Eirik Hjertenæs, Patrick Norman, Wim Klopper, Filip Pawłowski, Christian Neiss, Ove Christiansen, Kenneth Ruud, Thomas Enevoldsen, Linus Boman, Christian B. Nielsen, David J. D. Wilson, Kristian O. Sylvester-Hvid, Mark A. Watson, Kestutis Aidas, Pål Dahle, Martin J. Packer, Erik I. Tellgren, Torgeir A. Ruden, Hinne Hettema, Henrik Koch, Lara Ferrighi, Trond Saue, Radovan Bast, Thomas Kjærgaard, Erik K. Dalskov, Andrew M. Teale, Kristian Sneskov, Lea Thøgersen, Renzo Cimiraglia, Olav Vahtras, Claire C. M. Samson, Dan Jonsson, Andreas Krapp, Rika Kobayashi, Hans-Jørgen Aa. Jensen, Bernd Schimmelpfennig, Janus J. Eriksen, Rolf H. Myhre, Ida-Marie Høyvik, Kasper Kristensen, Peter R. Taylor, Ulf Ekström, Patricio Federico Provasi, Poul Jørgensen, Simen Reine, Hanne Heiberg, Anders Osted, Berta Fernández
Publikováno v: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4:269-284
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ed0292d7905a323a530145bc1195ce73
https://doi.org/10.1002/wcms.1172
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3
The ring-current model of the paratropic pentalene molecule
Autor: I. García Cuesta, Paolo Lazzeretti, Andrea Ligabue, A. Sánchez de Merás
Publikováno v: Chemical Physics Letters. 401:282-287
The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0adb01fad0ad79589e42eb3d154d9af2
https://doi.org/10.1016/j.cplett.2004.11.058
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4
Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
Autor: Francesco Faglioni, Paolo Lazzeretti, M. B. Ferraro, Stefano Pelloni, Andrea Ligabue
Publikováno v: Magnetic Resonance in Chemistry. 43:316-320
The differential Biot-Savart law of classical electrodynamics was applied to develop a ring current model for the magnetic shielding of the carbon nucleus in benzene. It is shown that the local effect of the π currents, induced by a magnetic field n
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71338f74f08e020d37850a84513e0167
https://doi.org/10.1002/mrc.1536
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5
Molecular response to a time-independent non-uniform magnetic-field
Autor: Francesco Faglioni, Andrea Ligabue, Paolo Lazzeretti, Stefano Pelloni, Alessandro Soncini
Publikováno v: Chemical Physics. 304:289-299
The response of a molecule to a static inhomogeneous magnetic-field is rationalized via multipole magnetic susceptibilities and induced magnetic multipole and anapole moments. The energy of the molecule interacting with the external field is expresse
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42ae93f31766b16c8c40f2fa05be26fb
https://doi.org/10.1016/j.chemphys.2004.07.006
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6
The Leap-Frog Effect of Ring Currents in Benzene
Autor: and Alessandro Soncini, Andrea Ligabue, Paolo Lazzeretti
Publikováno v: Journal of the American Chemical Society. 124:2008-2014
Symmetry arguments show that the ring-current model proposed by Pauling, Lonsdale, and London to explain the enhanced diamagnetism of benzene is flawed by an intrinsic drawback. The minimal basis set of six atomic 2p orbitals taken into account to de
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::037aea3874284cd37d6dfff6d5960d26
https://doi.org/10.1021/ja015952z
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7
Theoretical determination of magnetic properties of planar benzene isomers
Autor: Paolo Lazzeretti, Andrea Ligabue
Publikováno v: The Journal of Chemical Physics. 116:964-973
Four theoretical methods, using continuous transformation of the origin of the current density (CTOCD) to annihilate either the diamagnetic or the paramagnetic contribution, have been employed at the coupled Hartree–Fock level of accuracy to evalua
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdca2c3f757a85f074a6bfc830834c42
https://doi.org/10.1063/1.1419256
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9
Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory
Autor: Stephan P. A. Sauer, Andrea Ligabue, Paolo Lazzeretti
Publikováno v: The Journal of chemical physics. 126(15)
The quantum mechanical current density induced in a molecule by an external magnetic field is invariant to translations of the coordinate system. This fundamental symmetry is exploited to formally annihilate the diamagnetic contribution to the curren
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76902f1d65c4bfcf6e095dd57a3281f6
https://pubmed.ncbi.nlm.nih.gov/17461618
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10
Why downfield proton chemical shifts are not reliable aromaticity indicators
Autor: Alessandro Soncini, Riccardo Zanasi, Stefano Pelloni, Paolo Lazzeretti, Marta B. Ferraro, Andrea Ligabue, R.G. Viglione, Francesco Faglioni
Publikováno v: Università degli studi di Salerno-IRIS
(Chemical Equation Presented) Traces of magnetizability, traces of magnetic shielding at the hydrogen nuclei, and nucleus-independent chemical shift are not reliable aromaticity quantifiers for planar conjugated hydrocarbons. A measure of aromaticity
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05fe1d4c74dc1e3002c6bece9e2d9d77
https://hdl.handle.net/11380/1207322
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