The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory (English)
- New search for: Boisdenghien, Zino
- New search for: Fias, Stijn
- New search for: Da Pieve, Fabiana
- New search for: De Proft, Frank
- New search for: Geerlings, Paul
- New search for: Boisdenghien, Zino
- New search for: Fias, Stijn
- New search for: Da Pieve, Fabiana
- New search for: De Proft, Frank
- New search for: Geerlings, Paul
In:
Molecular Physics
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113
, 13-14
;
1890-1898
;
2015
- Article (Journal) / Electronic Resource
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Title:The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory
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Contributors:Boisdenghien, Zino ( author ) / Fias, Stijn ( author ) / Da Pieve, Fabiana ( author ) / De Proft, Frank ( author ) / Geerlings, Paul ( author )
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Published in:Molecular Physics ; 113, 13-14 ; 1890-1898
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Publisher:
- New search for: Taylor & Francis
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Publication date:2015-07-18
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Size:9 pages
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ISSN:
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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
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Keywords:
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Source:
Table of contents – Volume 113, Issue 13-14
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.
- 1509
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ForewordHelgaker, Trygve / Knowles, Peter J. / Lee, Timothy J. / Rice, Julia E. / Tozer, David J. et al. | 2015
- 1511
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A theoretical investigation of the atmospherically important reaction between chlorine atoms and formic acid: determination of the reaction mechanism and calculation of the rate coefficient at different temperaturesNg, Maggie / Mok, Daniel K.W. / Lee, Edmond P.F. / Dyke, John M. et al. | 2015
- 1534
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Are there stable excited triplet states of NCS−/CNS− and NCO−/CNO−?Khiri, D. / Gritli, H. / Peterson, K.A. / Chambaud, G. et al. | 2015
- 1541
-
Addition–fragmentation reaction of thionoesters compounds in free-radical polymerisation (methyl, cyanomethyl and styryl): a theoretical interpretationHannachi, Douniazed / Ouddai, Nadia / Arotçaréna, Michel / Chermette, Henry et al. | 2015
- 1551
-
The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculationsPeterson, Kirk A. / Kesharwani, Manoj K. / Martin, Jan M.L. et al. | 2015
- 1559
-
Hybrid variational–perturbation method for calculating ro-vibrational energy levels of polyatomic moleculesPavlyuchko, A.I. / Yurchenko, S.N. / Tennyson, Jonathan et al. | 2015
- 1576
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NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) moleculesDemissie, Taye B. / Jaszuński, Michał / Malkin, Elena / Komorovský, Stanislav / Ruud, Kenneth et al. | 2015
- 1585
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Long-range contributions for the use of truncated pair potentials of molecular systems – application to nitrogen N2Senn, F. / Wiebke, J. / Schwerdtfeger, P. / Pahl, E. et al. | 2015
- 1590
-
Theoretical study of the photo-isomerisation reactions of 1,2-dihydro-1,2-phosphaborine and 1,2-dihydro-1,2-alumazaineSu, Ming-Der et al. | 2015
- 1600
-
The quantum form of the reaction path HamiltonianSutcliffe, Brian T. et al. | 2015
- 1608
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Spectroscopy and heats of formation of CXI (X = Br, Cl, F) iodocarbenes: quantum chemical characterisation of the , and statesBacskay, George B. et al. | 2015
- 1608
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Spectroscopy and heats of formation of CXI (X = Br, Cl, F) iodocarbenes: quantum chemical characterisation of the [Formula omitted.] , [Formula omitted.] and [Formula omitted.] statesGeorge B Bacskay et al. | 2015
- 1608
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Spectroscopy and heats of formation of CXI (X = Br, Cl, F) iodocarbenes: quantum chemical characterisation of the X̃(1 A′), ã(3 A″) and Ã(1 A″) statesBacskay, George B. et al. | 2015
- 1618
-
Basis set limit coupled-cluster studies of hydrogen-bonded systemsBoese, A. Daniel et al. | 2015
- 1630
-
Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenatesEl-Nahas, Ahmed M. / Simmie, John M. / Mangood, Ahmed H. / Hirao, Kimihiko / Song, Jong-Won / Watson, Mark A. / Taketsugu, Tetsuya / Koga, Nobuaki et al. | 2015
- 1636
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On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFTPark, Young Choon / Krykunov, Mykhaylo / Ziegler, Tom et al. | 2015
- 1648
-
Free energies for the coordination of ligands to the magnesium of chlorophyll-a in solventsKobayashi, Rika / Reimers, Jeffrey R. et al. | 2015
- 1655
-
Compressive sampling in configuration interaction wavefunctionsKnowles, Peter J. et al. | 2015
- 1661
-
Towards the computations of accurate spectroscopic parameters and vibrational spectra for organic compoundsHochlaf, M. / Puzzarini, C. / Senent, M.L. et al. | 2015
- 1674
-
Ab initio investigation of the structures and energies of spiropyran and merocyanine isomersAmos, Roger D / Kobayashi, Rika et al. | 2015
- 1682
-
Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?Cooper, David L. / Ponec, Robert / Kohout, Miroslav et al. | 2015
- 1690
-
Combining symmetry-separated and bent-bond spin-coupled models of cylindrically symmetric multiple bondingPenotti, Fabio E. / Cooper, David L. et al. | 2015
-
Simulation of the – absorption and emission spectra of the SiCCl radicalAlexander O Mitrushchenkov et al. | 2015
- 1695
-
Simulation of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radicalMitrushchenkov, Alexander O. / Brites, Vincent / Léonard, Céline et al. | 2015
- 1704
-
Critical evaluation of anharmonic corrections to the equilibrium isotope effect for methyl cation transfer from vacuum to dielectric continuumWilson, Philippe B. / Williams, Ian H. et al. | 2015
- 1712
-
On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenesCimpoesu, Fanica / Frecus, Bogdan / Oprea, Corneliu I. / Ramanantoanina, Harry / Urland, Werner / Daul, Claude et al. | 2015
- 1728
-
Electronic excitation spectra of doublet anion radicals of cyanobenzene and nitrobenzene derivatives: SAC-CI theoretical studiesNakashima, Hiroyuki / Honda, Yasushi / Shida, Tadamasa / Nakatsuji, Hiroshi et al. | 2015
- 1740
-
Excited states from range-separated density-functional perturbation theoryRebolini, Elisa / Toulouse, Julien / Teale, Andrew M. / Helgaker, Trygve / Savin, Andreas et al. | 2015
- 1750
-
Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field methodLan, Tran Nguyen / Chalupský, Jakub / Yanai, Takeshi et al. | 2015
- 1768
-
Computation of molecular parity violation using the coupled-cluster linear response approachHorný, Ľuboš / Quack, Martin et al. | 2015
- 1780
-
Chiral discrimination in NMR spectroscopy: computation of the relevant molecular pseudoscalarsBuckingham, A. David / Lazzeretti, Paolo / Pelloni, Stefano et al. | 2015
- 1786
-
Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilitiesBaranowska-Łączkowska, Angelika / Fernández, Berta / Rizzo, Antonio / Pawłowski, Filip et al. | 2015
- 1794
-
Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculationLuo, Kan / Deng, Qihuang / Zha, Xianhu / Huang, Qing / Francisco, Joseph S. / Yu, Xiaohui / Qiao, Yingjie / He, Jian / Du, Shiyu et al. | 2015
- 1802
-
Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionalsSharada, Shaama Mallikarjun / Stück, David / Sundstrom, Eric J. / Bell, Alexis T. / Head-Gordon, Martin et al. | 2015
- 1809
-
Free-radical copolymerisation of acrylamides, acrylates, and α-olefinsCarlson, Rebecca K. / Lee, Rachel A. / Assam, Jed H. / King, Rollin A. / Nagel, Megan L. et al. | 2015
- 1823
-
Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculationsMajumder, Moumita / Hegger, Samuel E. / Dawes, Richard / Manzhos, Sergei / Wang, Xiao-Gang / Tucker, CarringtonJr. / Li, Jun / Guo, Hua et al. | 2015
- 1834
-
The growth of phenanthrene from naphthalene by C2H2 additionsBauschlicher, Charles W.Jr. et al. | 2015
- 1839
-
Density scaling and virial theoremNagy, Á. et al. | 2015
- 1843
-
Chem1D: a software package for electronic structure calculations on one-dimensional systemsBall, Caleb J. / Gill, Peter M.W. et al. | 2015
- 1858
-
Computational study of adsorption of cobalt on benzene and coroneneStella, Martina / Bennie, Simon J. / Manby, Frederick R. et al. | 2015
- 1865
-
Reaction mechanism and rate constants of the CH+CH4 reaction: a theoretical studyRibeiro, Joao Marcelo / Mebel, Alexander M. et al. | 2015
- 1873
-
Modelling rotations, vibrations, and rovibrational couplings in astructural molecules – a case study based on the H+5 molecular ionSarka, János / Fábri, Csaba / Szidarovszky, Tamás / Császár, Attila G. / Lin, Zhou / McCoy, Anne B. et al. | 2015
- 1884
-
Excited-state surfaces of ethylene from the B13 strong-correlation density functionalBecke, Axel D. et al. | 2015
- 1890
-
The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theoryBoisdenghien, Zino / Fias, Stijn / Da Pieve, Fabiana / De Proft, Frank / Geerlings, Paul et al. | 2015
- 1899
-
The origin dependence of the material constants: the permittivity and the inverse permeabilityAnelli, Marco / Jonsson, Dan / Fliegl, Heike / Ruud, Kenneth et al. | 2015
- 1914
-
Theoretical rovibrational spectroscopy beyond fc-CCSD(T): the cation CNC+Schröder, Benjamin / Weser, Oskar / Sebald, Peter / Botschwina, Peter et al. | 2015
- 1924
-
Assessment of DFT functionals with fluorine–fluorine coupling constantsde la Vega, J.M. García / Fabián, J. San et al. | 2015
- 1937
-
Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constantsCheng, Chi Y. / Ryley, Matthew S. / Peach, Michael J.G. / Tozer, David J. / Helgaker, Trygve / Teale, Andrew M. et al. | 2015
- 1952
-
Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methodsKrause, Katharina / Harding, Michael E. / Klopper, Wim et al. | 2015
- 1961
-
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximationsBykov, Dmytro / Petrenko, Taras / Izsák, Róbert / Kossmann, Simone / Becker, Ute / Valeev, Edward / Neese, Frank et al. | 2015
- 1978
-
Photochemical reaction paths of cis-dienes studied with RASSCF: the changing balance between ionic and covalent excited statesSantolini, Valentina / Malhado, João Pedro / Robb, Michael A. / Garavelli, Marco / Bearpark, Michael J. et al. | 2015
- 1991
-
Cooperative effects of hydrogen, halogen and beryllium bonds on model halogen-bonded FCl … YZ (YZ = BF, CO, N2) complexes in FX′ … FCl … YZ trimers (FX′ = FH, FCl, F2Be)McDowell, Sean A.C. / Hamilton, Dania S. et al. | 2015
- 1991
-
Cooperative effects of hydrogen, halogen and beryllium bonds on model halogen-bonded FCl ... YZ (YZ = BF, CO, N2) complexes in FX[variant prime] ... FCl ... YZ trimers (FX[variant prime] = FH, FCl, F2Be)Sean AC McDowell et al. | 2015
- 1998
-
The calculated rovibronic spectrum of scandium hydride, ScHLodi, Lorenzo / Yurchenko, Sergei N. / Tennyson, Jonathan et al. | 2015
- 2012
-
Rovibrational and energetic analysis of the hydroxyethynyl anion (CCOH−)Fortenberry, Ryan C. / Lee, Timothy J. et al. | 2015
- 2018
-
Single-particle energies and density of states in density functional theoryvan Aggelen, H. / Chan, G.K.-L. et al. | 2015
- 2026
-
Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengthsSauer, Stephan P.A. / Pitzner-Frydendahl, Henrik F. / Buse, Mogens / Jensen, Hans Jørgen Aa. / Thiel, Walter et al. | 2015
- 2046
-
Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response propertiesBhattacharya, Debarati / Dutta, Achintya Kumar / Gupta, Jitendra / Pal, Sourav et al. | 2015