-
1Academic Journal
المؤلفون: Gruning, M., Gritsenko, O.V., van Gisbergen, S.J.A., Baerends, E.J.
المصدر: Gruning , M , Gritsenko , O V , van Gisbergen , S J A & Baerends , E J 2002 , ' On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies ' , Journal of Chemical Physics , vol. 116 , no. 22 , pp. 9591-9601 . https://doi.org/10.1063/1.1476007
وصف الملف: application/pdf
-
2Academic Journal
المصدر: Autschbach , J , Patchkovskii , S , Ziegler , T , van Gisbergen , S J A & Baerends , E J 2002 , ' Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules ' , Journal of Chemical Physics , vol. 117 , no. 2 , pp. 581-592 . https://doi.org/10.1063/1.1477925
وصف الملف: application/pdf
-
3Academic Journal
المؤلفون: Autschbach, J., Ziegler, T., van Gisbergen, S.J.A., Baerends, E.J.
المصدر: Autschbach , J , Ziegler , T , van Gisbergen , S J A & Baerends , E J 2002 , ' Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules ' , Journal of Chemical Physics , vol. 116 , no. 16 , pp. 6930-6940 . https://doi.org/10.1063/1.1436466
مصطلحات موضوعية: /dk/atira/pure/sustainabledevelopmentgoals/partnerships, name=SDG 17 - Partnerships for the Goals
وصف الملف: application/pdf
-
4Academic Journal
المؤلفون: Gruning, M., Gritsenko, O.V., van Gisbergen, S.J.A., Baerends, E.J.
المصدر: Gruning , M , Gritsenko , O V , van Gisbergen , S J A & Baerends , E J 2001 , ' Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region ' , Journal of Chemical Physics , vol. 114 , no. 2 , pp. 652-660 . https://doi.org/10.1063/1.1327260
مصطلحات موضوعية: /dk/atira/pure/sustainabledevelopmentgoals/life_below_water, name=SDG 14 - Life Below Water
وصف الملف: application/pdf
-
5Academic Journal
المؤلفون: van Gisbergen, S.J.A., Pacheco, J.M., Baerends, E.J.
المصدر: van Gisbergen , S J A , Pacheco , J M & Baerends , E J 2001 , ' Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters ' , Physical Review A. Atomic, Molecular and Optical Physics , vol. 6306 , no. 6 . https://doi.org/10.1103/PhysRevA.63.063201
وصف الملف: application/pdf
-
6Academic Journal
المؤلفون: Gritsenko, O.V., van Gisbergen, S.J.A., Gorling, A., Baerends, E.J.
المصدر: Gritsenko , O V , van Gisbergen , S J A , Gorling , A & Baerends , E J 2000 , ' Excitation energies of dissociating H2: a problematic case for the adiabatic approximation of time-dependent density functional theory ' , Journal of Chemical Physics , vol. 113 , pp. 8478-8489 . https://doi.org/10.1063/1.1318750
مصطلحات موضوعية: /dk/atira/pure/sustainabledevelopmentgoals/clean_water_and_sanitation, name=SDG 6 - Clean Water and Sanitation
وصف الملف: application/pdf
-
7Academic Journal
المؤلفون: Bal, H.E., Bhoedjang, R.A.F., Hofman, R., Jacobs, C.J.H., Kielmann, T., Maassen, J., van Nieuwpoort, R.V., Romein, J.W., Renambot, L.P.M., Ruhl, T., Veldema, R.S., Verstoep, M., Baggio, A.G., Ballintijn, G.C., Kuz, I., Pierce, G., van Steen, M.R., Tanenbaum, A.S., Doornbos, G., Germans, D.M., Spoelder, H.J.W., Baerends, E.J., van Gisbergen, S.J.A., Afsermanesh, H., van Albada, D., Belloum, A., Dubbeldam, J.L.A., Hendrikse, Z., Hertzberger, B., Hoekstra, A.F.T., Iskra, K., Kandhai, D., Koelma, D., van der Linden, F., Overeinder, B., Sloot, P., Spinnato, P., Epema, D., van Gemund, A., Jonker, P., Radulescu, A., van Reeuwijk, C., Sips, H.J., Knijnenburg, P., Lew, M., Sluiter, F., Wijshof, H., Wolters, L., Blom, H., Laat, C., van der Steen, Aad
المصدر: Bal , H E , Bhoedjang , R A F , Hofman , R , Jacobs , C J H , Kielmann , T , Maassen , J , van Nieuwpoort , R V , Romein , J W , Renambot , L P M , Ruhl , T , Veldema , R S , Verstoep , M , Baggio , A G , Ballintijn , G C , Kuz , I , Pierce , G , van Steen , M R , Tanenbaum , A S , Doornbos , G , Germans , D M , Spoelder , ....
وصف الملف: application/pdf
-
8Academic Journal
المصدر: Schipper , P R T , Gritsenko , O V , van Gisbergen , S J A & Baerends , E J 2000 , ' Molecular calculations of excitation energies and (hyper)polarizabilities. ' , Journal of Chemical Physics , vol. 112 , pp. 1344-1356 . https://doi.org/10.1063/1.480688
وصف الملف: application/pdf
-
9Academic Journal
المؤلفون: van Gisbergen, S.J.A., Snijders, J.G., Baerends, E.J.
المصدر: van Gisbergen , S J A , Snijders , J G & Baerends , E J 1999 , ' Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory. ' , Journal of Chemical Physics , vol. 111 , no. 14 , pp. 6652 . https://doi.org/10.1063/1.479915
وصف الملف: application/pdf
-
10Academic Journal
المؤلفون: van Gisbergen, S.J.A., Schipper, P.R.T., Gritsenko, O.V., Baerends, E.J., Snijders, J.G., Champagne, B., Kirtman, B.
المصدر: van Gisbergen , S J A , Schipper , P R T , Gritsenko , O V , Baerends , E J , Snijders , J G , Champagne , B & Kirtman , B 1999 , ' Electric field dependence of the exchange-correlation potential in molecular chains. ' , Physical Review Letters , vol. 83 , pp. 694-697 . https://doi.org/10.1103/PhysRevLett.83.694
وصف الملف: application/pdf
-
11Academic Journal
المؤلفون: Champagne, B., Perpète, E.A., van Gisbergen, S.J.A., Baerends, E.J., Snijders, J.G., Soubra-Ghaoui, C., Robins, K.A., Kirtman, B.
المصدر: Champagne , B , Perpète , E A , van Gisbergen , S J A , Baerends , E J , Snijders , J G , Soubra-Ghaoui , C , Robins , K A & Kirtman , B 1998 , ' Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains ' , Journal of Chemical Physics , vol. 109 , pp. 10489-10498 . https://doi.org/10.1063/1.477731
مصطلحات موضوعية: /dk/atira/pure/sustainabledevelopmentgoals/no_poverty, name=SDG 1 - No Poverty
وصف الملف: application/pdf
-
12Academic Journal
المؤلفون: van Gisbergen, S.J.A., Kootstra, F., Schipper, P.R.T., Gritsenko, O.V., Snijders, J.G., Baerends, E.J.
المصدر: van Gisbergen , S J A , Kootstra , F , Schipper , P R T , Gritsenko , O V , Snijders , J G & Baerends , E J 1998 , ' Density-functional-theory response-properties with accurate exchange-correlation potentials ' , Physical Review A. Atomic, Molecular and Optical Physics , vol. 57 , pp. 2556-2571 . https://doi.org/10.1103/PhysRevA.57.2556
وصف الملف: application/pdf
-
13Academic Journal
المؤلفون: van Gisbergen, S.J.A., Snijders, J.G., Baerends, E.J.
المصدر: van Gisbergen , S J A , Snijders , J G & Baerends , E J 1998 , ' Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules ' , Journal of Chemical Physics , vol. 109 , pp. 10657-10668 . https://doi.org/10.1063/1.477763
وصف الملف: application/pdf
-
14Academic JournalCalculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
المؤلفون: van Gisbergen, S.J.A., Snijders, J.G., Baerends, E.J.
المصدر: van Gisbergen , S J A , Snijders , J G & Baerends , E J 1998 , ' Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory ' , Journal of Chemical Physics , vol. 109 , pp. 10644-10656 . https://doi.org/10.1063/1.477762
وصف الملف: application/pdf
-
15Academic Journal
المؤلفون: Osinga, V.P., van Gisbergen, S.J.A., Snijders, J.G., Baerends, E.J.
المصدر: Osinga , V P , van Gisbergen , S J A , Snijders , J G & Baerends , E J 1997 , ' Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7 and C8 Van der Waals dispersion coefficients for molecules. ' , Journal of Chemical Physics , vol. 106 , pp. 5091-5101 . https://doi.org/10.1063/1.473555
وصف الملف: application/pdf
-
16Academic Journal
المؤلفون: van Gisbergen, S.J.A., Snijders, J.G., Baerends, E.J.
المصدر: van Gisbergen , S J A , Snijders , J G & Baerends , E J 1997 , ' Time-dependent density functional result for the dynamic hyperpolarizabilities of C60. ' , Physical Review Letters , vol. 78 , no. 16 , pp. 3097-3100 . https://doi.org/10.1103/PhysRevLett.78.3097
وصف الملف: application/pdf
-
17Academic Journal
المؤلفون: van Gisbergen, S.J.A., Osinga, V.P., Gritsenko, O.V., van Leeuwen, R., Snijders, J.G., Baerends, E.J.
المصدر: van Gisbergen , S J A , Osinga , V P , Gritsenko , O V , van Leeuwen , R , Snijders , J G & Baerends , E J 1996 , ' Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior. ' , Journal of Chemical Physics , vol. 105 , no. 8 , pp. 3142-3151 . https://doi.org/10.1063/1.472182
وصف الملف: application/pdf
-
18Academic Journal
المؤلفون: van Gisbergen, S.J.A., Snijders, J.G., Baerends, E.J.
المصدر: van Gisbergen , S J A , Snijders , J G & Baerends , E J 1995 , ' A density Functional Theory study of frequency-dependent polarizabilities and van der Waals dispersion coefficients for polyatomic molecules. ' , Journal of Chemical Physics , vol. 103 , pp. 9347-9354 . https://doi.org/10.1063/1.469994
وصف الملف: application/pdf
-
19Academic JournalTime-dependent density functional calculations on the electronic absorption spectrum of free base...
المؤلفون: van Gisbergen, S.J.A., Rosa, A.
المصدر: Journal of Chemical Physics. 8/8/1999, Vol. 111 Issue 6, p2499. 8p. 1 Diagram, 4 Charts, 1 Graph.
مصطلحات موضوعية: *ABSORPTION spectra, *PORPHYRINS
-
20Academic Journal
المؤلفون: van Gisbergen, S.J.A., Snijders, J.G.
المصدر: Journal of Chemical Physics; 12/22/1998, Vol. 109 Issue 24, p10657, 12p, 15 Charts
مصطلحات موضوعية: DENSITY functionals, POLARIZATION (Nuclear physics), MOLECULES, HARTREE-Fock approximation