Zobrazeno 1 - 10
of 337
pro vyhledávání: '"Evert Jan Baerends"'
Publikováno v:
Journal of Nanotechnology, Vol 2012 (2012)
We study the adsorption of hydrogen molecules on a titanium atom supported by a benzene molecule using generalized gradient corrected Density Functional Theory (DFT). This simple system is found to bear important analogies with titanium adsorption si
Externí odkaz:
https://doaj.org/article/b0a8ecc171724c55930026211b3a73de
Publikováno v:
Journal of chemical theory and computation, 18(8), 4762-4773. American Chemical Society
Giarrusso, S, Neugarten, R, Baerends, E J & Giesbertz, K J H 2022, ' Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step ', Journal of chemical theory and computation, vol. 18, no. 8, pp. 4762-4773 . https://doi.org/10.1021/acs.jctc.2c00332
Giarrusso, S, Neugarten, R, Baerends, E J & Giesbertz, K J H 2022, ' Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step ', Journal of chemical theory and computation, vol. 18, no. 8, pp. 4762-4773 . https://doi.org/10.1021/acs.jctc.2c00332
We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely, the kinetic, the N - 1, and the conditional potentials. These components show very s
Autor:
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang
Publikováno v:
Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B
Publikováno v:
Journal of chemical theory and computation, 16(1), 443-452. American Chemical Society
Amati, M, Stoia, S & Baerends, E J 2020, ' The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential ', Journal of chemical theory and computation, vol. 16, no. 1, pp. 443-452 . https://doi.org/10.1021/acs.jctc.9b00981
Journal of Chemical Theory and Computation
Amati, M, Stoia, S & Baerends, E J 2020, ' The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential ', Journal of chemical theory and computation, vol. 16, no. 1, pp. 443-452 . https://doi.org/10.1021/acs.jctc.9b00981
Journal of Chemical Theory and Computation
Negative ions are not accurately represented in density functional approximations (DFAs) such as (semi)local density functionals (LDA or GGA or meta-GGA). This is caused by the much too high orbital energies (not negative enough) with these DFAs comp
Autor:
Jian Wang, Evert Jan Baerends
Publikováno v:
Physical review letters, 128(1):013001, 1-6. American Physical Society
Wang, J & Baerends, E J 2022, ' Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy ', Physical review letters, vol. 128, no. 1, 013001, pp. 1-6 . https://doi.org/10.1103/PhysRevLett.128.013001
Wang, J & Baerends, E J 2022, ' Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy ', Physical review letters, vol. 128, no. 1, 013001, pp. 1-6 . https://doi.org/10.1103/PhysRevLett.128.013001
A self-consistent field method is presented within density matrix functional theory. The computational cost for a correlated many-electron calculation is reduced to that of the self-consistent-field Hartree-Fock method, while the accuracy still reach
Publikováno v:
Inorganic Chemistry, 59(16), 11528-11541. American Chemical Society
Amati, M, Baerends, E J, Ricciardi, G & Rosa, A 2020, ' Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents : An Electronic Structure and Bond Energy Analysis ', Inorganic Chemistry, vol. 59, no. 16, pp. 11528-11541 . https://doi.org/10.1021/acs.inorgchem.0c01327
Amati, M, Baerends, E J, Ricciardi, G & Rosa, A 2020, ' Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents : An Electronic Structure and Bond Energy Analysis ', Inorganic Chemistry, vol. 59, no. 16, pp. 11528-11541 . https://doi.org/10.1021/acs.inorgchem.0c01327
Axial coordination to metalloporphyrins is important in many biological and catalytic processes. Experiments found the axial coordination of nitrogenous bases to nickel(II) porphyrins to be strongly favored by electron-withdrawing substituents such a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ab0c2fc7cf52174bdb877f6eeff3eb2
https://research.vu.nl/en/publications/8f262fc1-3e71-41ec-8627-fc162373d01d
https://research.vu.nl/en/publications/8f262fc1-3e71-41ec-8627-fc162373d01d
Autor:
Evert Jan Baerends
Publikováno v:
Molecular Physics, 118(5):e1612955, 1-20. Taylor and Francis Ltd.
Baerends, E J 2020, ' On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem * ', Molecular Physics, vol. 118, no. 5, e1612955, pp. 1-20 . https://doi.org/10.1080/00268976.2019.1612955
Baerends, E J 2020, ' On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem * ', Molecular Physics, vol. 118, no. 5, e1612955, pp. 1-20 . https://doi.org/10.1080/00268976.2019.1612955
The relation between the derivative of the energy with respect to occupation number and the orbital energy, $\partial E/\partial n_i = \epsilon_i$, was first introduced by Slater for approximate total energy expressions such as Hartree-Fock and excha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62b8b7bf91251c02d5c1bc4bcc61555e
https://research.vu.nl/en/publications/f5d1ee01-b3ed-4e9f-8e10-d6509114eaaa
https://research.vu.nl/en/publications/f5d1ee01-b3ed-4e9f-8e10-d6509114eaaa
Autor:
Evert Jan Baerends
Publikováno v:
Journal of Chemical Physics, 149(5):054105, 1-17. American Institute of Physics Publising LLC
Baerends, E J 2018, ' Density functional approximations for orbital energies and total energies of molecules and solids ', Journal of Chemical Physics, vol. 149, no. 5, 054105, pp. 1-17 . https://doi.org/10.1063/1.5026951
Baerends, E J 2018, ' Density functional approximations for orbital energies and total energies of molecules and solids ', Journal of Chemical Physics, vol. 149, no. 5, 054105, pp. 1-17 . https://doi.org/10.1063/1.5026951
The relation of Kohn-Sham (KS) orbital energies to ionization energies and electron affinities is different in molecules and solids. In molecules, the local density approximation (LDA) and generalized gradient approximations (GGA) approximate the exa
Publikováno v:
Bernasconi, L, Kazaryan, A, Belanzoni, P & Baerends, E J 2017, ' Catalytic Oxidation of Water with High-Spin Iron(IV)-Oxo Species : Role of the Water Solvent ', ACS Catalysis, vol. 7, no. 6, pp. 4018-4025 . https://doi.org/10.1021/acscatal.7b00568
ACS Catalysis, 7(6), 4018-4025. American Chemical Society
ACS Catalysis, 7(6), 4018-4025. American Chemical Society
We use density functional theory (DFT) and ab initio molecular dynamics to study the conversion of H2O into H2O2 in water solution by the FeIVO2+ group under room-temperature and -pressure conditions. We compute the free energy of formation of an O(w
Publikováno v:
ACS Catalysis, 6, 568-579. American Chemical Society
Ricciardi, G, Baerends, E J & Rosa, A 2016, ' Charge effects on the reactivitiy of oxoiron (IV) porphyrin species: a DFT analysis of methane hydroxylation by polycationic compound I and compound II mimics. ', ACS Catalysis, vol. 6, pp. 568-579 . https://doi.org/10.1021/acscatal.5b02357
Ricciardi, G, Baerends, E J & Rosa, A 2016, ' Charge effects on the reactivitiy of oxoiron (IV) porphyrin species: a DFT analysis of methane hydroxylation by polycationic compound I and compound II mimics. ', ACS Catalysis, vol. 6, pp. 568-579 . https://doi.org/10.1021/acscatal.5b02357
We analyze with DFT calculations the charge effects on the reactivity of the polycationic Compound I (Cpd I) and Compound II (Cpd II) mimics experimentally investigated by Bell and Groves (Bell, S. R.; Groves, J. T. J. Am. Chem. Soc. 2009, 131, 9640)