-
2
-
-
84943916196
-
-
10.1080/00268977100100481
-
B. J. Orr and J. F. Ward, Mol. Phys. 20, 513 (1971). 10.1080/ 00268977100100481
-
(1971)
Mol. Phys.
, vol.20
, pp. 513
-
-
Orr, B.J.1
Ward, J.F.2
-
7
-
-
57349194475
-
-
10.1063/1.3023123
-
K. Kristensen, P. Jørgensen, A. J. Thorvaldsen, and T. Helgaker, J. Chem. Phys. 129, 214103 (2008). 10.1063/1.3023123
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 214103
-
-
Kristensen, K.1
Jørgensen, P.2
Thorvaldsen, A.J.3
Helgaker, T.4
-
10
-
-
27744543457
-
-
10.1063/1.2107627
-
P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. 123, 194103 (2005). 10.1063/1.2107627
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 194103
-
-
Norman, P.1
Bishop, D.M.2
Jensen, H.J.Aa.3
Oddershede, J.4
-
12
-
-
0035830266
-
Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
-
DOI 10.1063/1.1415081
-
P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. 115, 10323 (2001). 10.1063/1.1415081 (Pubitemid 34061139)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.22
, pp. 10323-10334
-
-
Norman, P.1
Bishop, D.M.2
Jensen, H.J.Aa.3
Oddershede, J.4
-
14
-
-
26044433769
-
60
-
DOI 10.1063/1.2035589, 124312
-
A. Jiemchooroj, P. Norman, and B. E. Sernelius, J. Chem. Phys. 123, 124312 (2005). 10.1063/1.2035589 (Pubitemid 41407783)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.12
, pp. 1-6
-
-
Jiemchooroj, A.1
Norman, P.2
Sernelius, B.E.3
-
15
-
-
33749242038
-
60
-
DOI 10.1063/1.2348882
-
A. Jiemchooroj, P. Norman, and B. E. Sernelius, J. Chem. Phys. 125, 124306 (2006). 10.1063/1.2348882 (Pubitemid 44484196)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.12
, pp. 124306
-
-
Jiemchooroj, A.1
Norman, P.2
Sernelius, B.E.3
-
16
-
-
1842531892
-
-
10.1103/PhysRevB.69.085111
-
X. Blase and P. Ordejón, Phys. Rev. B 69, 085111 (2004). 10.1103/PhysRevB.69.085111
-
(2004)
Phys. Rev. B
, vol.69
, pp. 085111
-
-
Blase, X.1
Ordejón, P.2
-
17
-
-
20544466926
-
Finite lifetime effects on the polarizability within time-dependent density-functional theory
-
DOI 10.1063/1.1929740, 224115
-
L. Jensen, J. Autschbach, and G. C. Schatz, J. Chem. Phys. 122, 224115 (2005). 10.1063/1.1929740 (Pubitemid 40844866)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.22
, pp. 1-11
-
-
Jensen, L.1
Autschbach, J.2
Schatz, G.C.3
-
19
-
-
34047276121
-
Electronic circular dichroism spectra from the complex polarization propagator
-
DOI 10.1063/1.2716660
-
A. Jiemchooroj and P. Norman, J. Chem. Phys. 126, 134102 (2007). 10.1063/1.2716660 (Pubitemid 46550222)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.13
, pp. 134102
-
-
Jiemchooroj, A.1
Norman, P.2
-
20
-
-
33644916116
-
-
10.1021/jp054847z
-
J. Autschbach, L. Jensen, G. C. Schatz, Y. C. E. Tse, and M. Krykunov, J. Phys. Chem. A 110, 2461 (2006). 10.1021/jp054847z
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 2461
-
-
Autschbach, J.1
Jensen, L.2
Schatz, G.C.3
Tse, Y.C.E.4
Krykunov, M.5
-
21
-
-
33746297347
-
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
-
DOI 10.1063/1.2210474
-
M. Krykunov and J. Autschbach, J. Chem. Phys. 125, 034102 (2006). 10.1063/1.2210474 (Pubitemid 44107126)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.3
, pp. 034102
-
-
Krykunov, M.1
Autschbach, J.2
-
22
-
-
33845286924
-
Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory
-
DOI 10.1063/1.2363372
-
M. Krykunov, M. D. Kundrat, and J. Autschbach, J. Chem. Phys. 125, 194110 (2006). 10.1063/1.2363372 (Pubitemid 44867323)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.19
, pp. 194110
-
-
Krykunov, M.1
Kundrat, M.D.2
Autschbach, J.3
-
23
-
-
33749344896
-
Polarization propagator for X-ray spectra
-
DOI 10.1103/PhysRevLett.97.143001
-
U. Ekström, P. Norman, V. Carravetta, and H. Ågren, Phys. Rev. Lett. 97, 143001 (2006). 10.1103/PhysRevLett.97.143001 (Pubitemid 44498329)
-
(2006)
Physical Review Letters
, vol.97
, Issue.14
, pp. 143001
-
-
Ekstrom, U.1
Norman, P.2
Carravetta, V.3
Agren, H.4
-
25
-
-
34548203136
-
Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra
-
DOI 10.1103/PhysRevA.76.022506
-
G. Tu, Z. Rinkevicius, O. Vahtras, H. Ågren, U. Ekström, and P. Norman, Phys. Rev. A 76, 022506 (2007). 10.1103/PhysRevA.76.022506 (Pubitemid 47331079)
-
(2007)
Physical Review A - Atomic, Molecular, and Optical Physics
, vol.76
, Issue.2
, pp. 022506
-
-
Tu, G.1
Rinkevicius, Z.2
Vahtras, O.3
Agren, H.4
Ekstrom, U.5
Norman, P.6
Carravetta, V.7
-
26
-
-
36049044738
-
Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: A theoretical study based on the complex polarization propagator approach
-
DOI 10.1063/1.2800024
-
A. Jiemchooroj, U. Ekström, and P. Norman, J. Chem. Phys. 127, 165104 (2007). 10.1063/1.2800024 (Pubitemid 350094901)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.16
, pp. 165104
-
-
Jiemchooroj, A.1
Ekstrom, U.2
Norman, P.3
-
28
-
-
33846233082
-
Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory
-
DOI 10.1063/1.2423007
-
M. Krykunov and J. Autschbach, J. Chem. Phys. 126, 024101 (2007). 10.1063/1.2423007 (Pubitemid 46105647)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.2
, pp. 024101
-
-
Krykunov, M.1
Autschbach, J.2
-
29
-
-
27644564718
-
-
10.1063/1.2046670
-
L. Jensen, L. L. Zhao, J. Autschbach, and G. C. Schatz, J. Chem. Phys. 123, 174110 (2005). 10.1063/1.2046670
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 174110
-
-
Jensen, L.1
Zhao, L.L.2
Autschbach, J.3
Schatz, G.C.4
-
30
-
-
33745748486
-
20 nanoclusters
-
DOI 10.1021/nl0607378
-
L. L. Zhao, L. Jensen, and G. C. Schatz, Nano Lett. 6, 1229 (2006). 10.1021/nl0607378 (Pubitemid 44013487)
-
(2006)
Nano Letters
, vol.6
, Issue.6
, pp. 1229-1234
-
-
Zhao, L.L.1
Jensen, L.2
Schatz, G.C.3
-
33
-
-
33744787335
-
Resonance Raman scattering of rhodamine 6G as calculated using time-dependent density functional theory
-
DOI 10.1021/jp0610867
-
L. Jensen and G. C. Schatz, J. Phys. Chem. A 110, 5973 (2006). 10.1021/jp0610867 (Pubitemid 43829036)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.18
, pp. 5973-5977
-
-
Jensen, L.1
Schatz, G.C.2
-
34
-
-
34948825487
-
Resonance vibrational Raman optical activity: A time-dependent density functional theory approach
-
DOI 10.1063/1.2768533
-
L. Jensen, J. Autschbach, M. Krykunov, and G. C. Schatz, J. Chem. Phys. 127, 134101 (2007). 10.1063/1.2768533 (Pubitemid 47531597)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.13
, pp. 134101
-
-
Jensen, L.1
Autschbach, J.2
Krykunov, M.3
Schatz, G.C.4
-
35
-
-
34147193336
-
n (n = 2-8, 20) clusters
-
DOI 10.1021/jp067634y
-
L. Jensen, L. L. Zhao, and G. C. Schatz, J. Phys. Chem. C 111, 4756 (2007). 10.1021/jp067634y (Pubitemid 46578080)
-
(2007)
Journal of Physical Chemistry C
, vol.111
, Issue.12
, pp. 4756-4764
-
-
Jensen, L.1
Zhao, L.L.2
Schatz, G.C.3
-
37
-
-
65249120739
-
-
10.1021/nl803539g
-
Y. B. Zheng, Y.-W. Yang, L. Jensen, L. Fang, B. K. Juluri, A. H. Flood, P. S. Weiss, J. F. Stoddart, and T. J. Huang, Nano Lett. 9, 819 (2009). 10.1021/nl803539g
-
(2009)
Nano Lett.
, vol.9
, pp. 819
-
-
Zheng, Y.B.1
Yang, Y.-W.2
Jensen, L.3
Fang, L.4
Juluri, B.K.5
Flood, A.H.6
Weiss, P.S.7
Stoddart, J.F.8
Huang, T.J.9
-
39
-
-
37549007864
-
-
10.1063/1.2806990
-
M. Krykunov, M. Seth, T. Ziegler, and J. Autschbach, J. Chem. Phys. 127, 244102 (2007). 10.1063/1.2806990
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 244102
-
-
Krykunov, M.1
Seth, M.2
Ziegler, T.3
Autschbach, J.4
-
40
-
-
40549122350
-
Complex polarization propagator calculations of magnetic circular dichroism spectra
-
DOI 10.1063/1.2834924
-
H. Solheim, K. Ruud, S. Coriani, and P. Norman, J. Chem. Phys. 128, 094103 (2008). 10.1063/1.2834924 (Pubitemid 351357782)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.9
, pp. 094103
-
-
Solheim, H.1
Ruud, K.2
Coriani, S.3
Norman, P.4
-
41
-
-
54849426682
-
-
10.1021/jp803135x
-
H. Solheim, K. Ruud, S. Coriani, and P. Norman, J. Phys. Chem. A 112, 9615 (2008). 10.1021/jp803135x
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 9615
-
-
Solheim, H.1
Ruud, K.2
Coriani, S.3
Norman, P.4
-
42
-
-
34247389281
-
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
-
DOI 10.1063/1.2715568
-
S. Coriani, S. Høst, B. Jansík, L. Thøgersen, J. Olsen, P. Jørgensen, S. Reine, F. Pawowski, T. Helgaker, and P. Saek, J. Chem. Phys. 126, 154108 (2007). 10.1063/1.2715568 (Pubitemid 46644910)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.15
, pp. 154108
-
-
Coriani, S.1
Host, S.2
Jansik, B.3
Thogersen, L.4
Olsen, J.5
Jorgensen, P.6
Reine, S.7
Pawlowski, F.8
Helgaker, T.9
Salek, P.10
-
45
-
-
85102989523
-
-
1st ed. (Wiley, New York).
-
T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory, 1st ed. (Wiley, New York, 2000).
-
(2000)
Molecular Electronic-Structure Theory
-
-
Helgaker, T.1
Jørgensen, P.2
Olsen, J.3
-
47
-
-
49349117879
-
-
10.1063/1.2961039
-
T. Kjrgaard, P. Jørgensen, J. Olsen, S. Coriani, and T. Helgaker, J. Chem. Phys. 129, 054106 (2008). 10.1063/1.2961039
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 054106
-
-
Kjrgaard, T.1
Jørgensen, P.2
Olsen, J.3
Coriani, S.4
Helgaker, T.5
-
48
-
-
0034318087
-
Hartree-Fock and Kohn-Sham atomic-orbital based time-dependent response theory
-
DOI 10.1063/1.1318745
-
H. Larsen, P. Jørgensen, J. Olsen, and T. Helgaker, J. Chem. Phys. 113, 8908 (2000). 10.1063/1.1318745 (Pubitemid 32033356)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.20
, pp. 8908-8917
-
-
Larsen, H.1
Jorgensen, P.2
Olsen, J.3
Helgaker, T.4
-
49
-
-
0036904361
-
-
10.1063/1.1516805
-
P. Saek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. 117, 9630 (2002). 10.1063/1.1516805
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 9630
-
-
Saek, P.1
Vahtras, O.2
Helgaker, T.3
Ågren, H.4
-
50
-
-
57349089489
-
-
10.1063/1.2996351
-
A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, and S. Coriani, J. Chem. Phys. 129, 214108 (2008). 10.1063/1.2996351
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 214108
-
-
Thorvaldsen, A.J.1
Ruud, K.2
Kristensen, K.3
Jørgensen, P.4
Coriani, S.5
-
52
-
-
68249105371
-
-
DALTON, an ab initio electronic structure program, Release 2.0 See.
-
T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, DALTON, an ab initio electronic structure program, Release 2.0 See http://www.kjemi.uio.no/software/ dalton/dalton.html (2005).
-
(2005)
-
-
Helgaker, T.1
Jensen, H.J.Aa.2
Jørgensen, P.3
-
53
-
-
0035585126
-
Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner
-
DOI 10.1063/1.1415083
-
H. Larsen, J. Olsen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 115, 9685 (2001). 10.1063/1.1415083 (Pubitemid 33147329)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.21
, pp. 9685-9697
-
-
Larsen, H.1
Olsen, J.2
Jorgensen, P.3
-
54
-
-
0032510475
-
Structure at 0.85 ÁA; resolution of an early protein photocycle intermediate
-
DOI 10.1038/32462
-
U. K. Genick, S. M. Soltis, P. Kuhn, I. L. Canestrelli, and E. D. Getzoff, Nature (London) 392, 206 (1998). 10.1038/32462 (Pubitemid 28162797)
-
(1998)
Nature
, vol.392
, Issue.6672
, pp. 206-209
-
-
Genick, U.K.1
Soltis, S.M.2
Kuhn, P.3
Canestrelli, I.L.4
Getzoff, E.D.5
-
56
-
-
0004161838
-
-
2nd ed. (Cambridge University Press, Cambridge).
-
W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in C++: The Art of Science Computing, 2nd ed. (Cambridge University Press, Cambridge, 2002).
-
(2002)
Numerical Recipes in C++: The Art of Science Computing
-
-
Press, W.H.1
Flannery, B.P.2
Teukolsky, S.A.3
Vetterling, W.T.4
-
59
-
-
68249096079
-
Gas phase absorption studies of Photoactive Yellow Protein chromophore derivatives
-
(to be published).
-
T. Rocha-Rinza, O. Christiansen, J. Rajput, G. Aravind, D. Rahbek, L. H. Andersen, A. V. Bochenkova, A. A. Granovsky, K. B. Bravaya, A. V. Nemukhin, K. L. Christiansen, and M. B. Nielsen, " Gas phase absorption studies of Photoactive Yellow Protein chromophore derivatives.," J. Phys. Chem. A (to be published).
-
J. Phys. Chem. A
-
-
Rocha-Rinza, T.1
Christiansen, O.2
Rajput, J.3
Aravind, G.4
Rahbek, D.5
Andersen, L.H.6
Bochenkova, A.V.7
Granovsky, A.A.8
Bravaya, K.B.9
Nemukhin, A.V.10
Christiansen, K.L.11
Nielsen, M.B.12
-
60
-
-
25844451692
-
Absorption spectra of photoactive yellow protein chromophores in vacuum
-
DOI 10.1529/biophysj.105.061192
-
I. B. Nielsen, S. Boý-Ṕronne, M. O. A. El Ghazaly, M. B. Kristensen, S. Brøndsted Nielsen, and L. H. Andersen, Biophys. J. 89, 2597 (2005). 10.1529/biophysj.105.061192 (Pubitemid 41401048)
-
(2005)
Biophysical Journal
, vol.89
, Issue.4
, pp. 2597-2604
-
-
Nielsen, I.B.1
Boye-Pronne, S.2
El Ghazaly, M.O.A.3
Kristensen, M.B.4
Nielsen, S.B.5
Andersen, L.H.6
-
61
-
-
68249091185
-
-
Maestro v. 8.5, See.
-
Maestro v. 8.5, See http://www.schrodinger.com.
-
-
-
|