-
3
-
-
84862900154
-
-
Biggs, J. D.; Zhang, Y.; Healion, D.; Mukamel, S. J. Chem. Phys. 2012, 136, 174117
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 174117
-
-
Biggs, J.D.1
Zhang, Y.2
Healion, D.3
Mukamel, S.4
-
4
-
-
84870184982
-
-
Zhang, Y.; Biggs, J. D.; Healion, D.; Govind, N.; Mukamel, S. J. Chem. Phys. 2012, 137, 194306
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 194306
-
-
Zhang, Y.1
Biggs, J.D.2
Healion, D.3
Govind, N.4
Mukamel, S.5
-
5
-
-
84866974158
-
-
Healion, D.; Biggs, J. D.; Mukamel, S. Phys. Rev. A 2012, 86, 033429
-
(2012)
Phys. Rev. A
, vol.86
, pp. 033429
-
-
Healion, D.1
Biggs, J.D.2
Mukamel, S.3
-
6
-
-
84876352013
-
-
Biggs, J. D.; Zhang, Y.; Healion, D.; Mukamel, S. J. Chem. Phys. 2013, 138, 144303
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 144303
-
-
Biggs, J.D.1
Zhang, Y.2
Healion, D.3
Mukamel, S.4
-
10
-
-
84884130637
-
-
Beye, M.; Schreck, S.; Sorgenfrei, F.; Trabant, C.; Pontius, N.; Schüßler-Langeheine, C.; Wurth, W.; Föhlisch, A. Nature 2013, 501, 191-194
-
(2013)
Nature
, vol.501
, pp. 191-194
-
-
Beye, M.1
Schreck, S.2
Sorgenfrei, F.3
Trabant, C.4
Pontius, N.5
Schüßler-Langeheine, C.6
Wurth, W.7
Föhlisch, A.8
-
13
-
-
0034305489
-
-
Plashkevych, O.; Privalov, T.; Ågren, H.; Carravetta, V.; Ruud, K. Chem. Phys. 2000, 260, 11-28
-
(2000)
Chem. Phys.
, vol.260
, pp. 11-28
-
-
Plashkevych, O.1
Privalov, T.2
Ågren, H.3
Carravetta, V.4
Ruud, K.5
-
15
-
-
0002890497
-
-
Ågren, H.; Carravetta, V.; Vahtras, O.; Pettersson, L. G. M. Chem. Phys. Lett. 1994, 222, 75-81
-
(1994)
Chem. Phys. Lett.
, vol.222
, pp. 75-81
-
-
Ågren, H.1
Carravetta, V.2
Vahtras, O.3
Pettersson, L.G.M.4
-
16
-
-
0038330582
-
-
Stener, M.; Fronzoni, G.; de Simone, M. Chem. Phys. Lett. 2003, 373, 115-123
-
(2003)
Chem. Phys. Lett.
, vol.373
, pp. 115-123
-
-
Stener, M.1
Fronzoni, G.2
De Simone, M.3
-
17
-
-
84866154363
-
-
Lopata, K.; Kuilen, B. E. V.; Khalil, M.; Govind, N. J. Chem. Theory Comput. 2012, 8, 3284
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3284
-
-
Lopata, K.1
Kuilen, B.E.V.2
Khalil, M.3
Govind, N.4
-
19
-
-
5444257939
-
-
Minkov, I.; Gel'Mukhanov, F.; Friedlein, R.; Osikowicz, W.; Suess, C.; Öhrwall, G.; Sorensen, S. L.; Braun, S.; Murdey, R.; Salaneck, W. R.; Ågren, H. J. Chem. Phys. 2004, 121, 5733-5739
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5733-5739
-
-
Minkov, I.1
Gel'Mukhanov, F.2
Friedlein, R.3
Osikowicz, W.4
Suess, C.5
Öhrwall, G.6
Sorensen, S.L.7
Braun, S.8
Murdey, R.9
Salaneck, W.R.10
Ågren, H.11
-
21
-
-
14644427195
-
-
Minkov, I.; Gelmukhanov, F.; Ågren, H.; Friedlein, R.; Suess, C.; Salaneck, W. R. J. Phys. Chem. A 2005, 109, 1330-1336
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 1330-1336
-
-
Minkov, I.1
Gelmukhanov, F.2
Ågren, H.3
Friedlein, R.4
Suess, C.5
Salaneck, W.R.6
-
22
-
-
0001233345
-
-
Serrano-Andres, L.; Merchan, M.; Nebot-Gil, I.; Roos, B. O.; Fulscher, M. J. Am. Chem. Soc. 1993, 115, 6184-6197
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 6184-6197
-
-
Serrano-Andres, L.1
Merchan, M.2
Nebot-Gil, I.3
Roos, B.O.4
Fulscher, M.5
-
23
-
-
21844523679
-
-
Figure 1 therein, with the experimental vacumm UV spectrum of furan, captured in our Figure 6 for comparison - 125
-
Palmer, M. H.; Walker, I. C.; Ballard, C. C.; Guest, M. F. Chem. Phys. 1995, 192, 111-125 and Figure 1 therein, with the experimental vacumm UV spectrum of furan, captured in our Figure 6 for comparison
-
(1995)
Chem. Phys.
, vol.192
, pp. 111
-
-
Palmer, M.H.1
Walker, I.C.2
Ballard, C.C.3
Guest, M.F.4
-
25
-
-
0034319615
-
-
Wan, J.; Meller, J.; Hada, M.; Ehara, M.; Nakatsuji, H. J. Chem. Phys. 2000, 113, 7853-7866
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 7853-7866
-
-
Wan, J.1
Meller, J.2
Hada, M.3
Ehara, M.4
Nakatsuji, H.5
-
26
-
-
0037170878
-
-
Burcl, R.; Amos, R. D.; Handy, N. C. Chem. Phys. Lett. 2002, 355, 8-18
-
(2002)
Chem. Phys. Lett.
, vol.355
, pp. 8-18
-
-
Burcl, R.1
Amos, R.D.2
Handy, N.C.3
-
27
-
-
0037044531
-
-
Rennie, E. E.; Hergenhahn, U.; Kugeler, O.; Rüdel, A.; Marburger, S.; Bradshaw, A. M. J. Chem. Phys. 2002, 117, 6524-6532
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 6524-6532
-
-
Rennie, E.E.1
Hergenhahn, U.2
Kugeler, O.3
Rüdel, A.4
Marburger, S.5
Bradshaw, A.M.6
-
28
-
-
0042266726
-
-
Gromov, E. V.; Trofimov, A. B.; Vitkovskaya, N. M.; Schirmer, J.; Köoppel, H. J. Chem. Phys. 2003, 119, 737-753
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 737-753
-
-
Gromov, E.V.1
Trofimov, A.B.2
Vitkovskaya, N.M.3
Schirmer, J.4
Köoppel, H.5
-
29
-
-
4544246825
-
-
Gromov, E. V.; Trofimov, A. B.; Vitkovskaya, N. M.; Köppel, H.; Schirmer, J.; Meyer, H.-D.; Cederbaum, L. S. J. Chem. Phys. 2004, 121, 4585-4598
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 4585-4598
-
-
Gromov, E.V.1
Trofimov, A.B.2
Vitkovskaya, N.M.3
Köppel, H.4
Schirmer, J.5
Meyer, H.-D.6
Cederbaum, L.S.7
-
30
-
-
80555145043
-
-
Gromov, E. V.; Levoque, C.; Gatti, F.; Burghardt, I.; Köppel, H. J. Chem. Phys. 2011, 135, 164305
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 164305
-
-
Gromov, E.V.1
Levoque, C.2
Gatti, F.3
Burghardt, I.4
Köppel, H.5
-
31
-
-
10944266601
-
-
Ridley, T.; Lawley, K. P.; Donovan, R. J. Phys. Chem. Chem. Phys. 2004, 6, 5304-5312
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 5304-5312
-
-
Ridley, T.1
Lawley, K.P.2
Donovan, R.J.3
-
32
-
-
33746082460
-
-
Pastore, M.; Angeli, C.; Cimiraglia, R. Chem. Phys. Lett. 2006, 426, 445-451
-
(2006)
Chem. Phys. Lett.
, vol.426
, pp. 445-451
-
-
Pastore, M.1
Angeli, C.2
Cimiraglia, R.3
-
33
-
-
44649195684
-
-
Gavrilov, N.; Salzmann, S.; Marian, C. M. Chem. Phys. 2008, 349, 269-277
-
(2008)
Chem. Phys.
, vol.349
, pp. 269-277
-
-
Gavrilov, N.1
Salzmann, S.2
Marian, C.M.3
-
34
-
-
41949111772
-
-
Schreiber, M.; Silva-Junior, M. R.; Sauer, S. P. A.; Thiel, W. J. Chem. Phys. 2008, 128, 134110
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 134110
-
-
Schreiber, M.1
Silva-Junior, M.R.2
Sauer, S.P.A.3
Thiel, W.4
-
35
-
-
78650691608
-
-
Fuji, T.; Suzuki, Y.-I.; Horio, T.; Suzuki, T.; Mitric, R.; Werner, U.; Bonacic-Koutecky, V. J. Chem. Phys. 2010, 133, 234303
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 234303
-
-
Fuji, T.1
Suzuki, Y.-I.2
Horio, T.3
Suzuki, T.4
Mitric, R.5
Werner, U.6
Bonacic-Koutecky, V.7
-
38
-
-
78651366688
-
-
Sauri, V.; Serrano-Andrés, L.; Shahi, A. R. M.; Gagliardi, L.; Vancoillie, S.; Pierloot, K. J. Chem. Theory Comput. 2011, 7, 153-168
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 153-168
-
-
Sauri, V.1
Serrano-Andrés, L.2
Shahi, A.R.M.3
Gagliardi, L.4
Vancoillie, S.5
Pierloot, K.6
-
39
-
-
84858990537
-
-
Leang, S. S.; Zahariev, F.; Gordon, M. S. J. Chem. Phys. 2012, 136, 104101
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 104101
-
-
Leang, S.S.1
Zahariev, F.2
Gordon, M.S.3
-
40
-
-
84877765642
-
-
Bousquet, D.; Fukuda, R.; Maitarad, P.; Jacquemin, D.; Cioni, I.; Adamo, C.; Ehara, M. J. Chem. Theory Comput. 2013, 9, 2368-2379
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 2368-2379
-
-
Bousquet, D.1
Fukuda, R.2
Maitarad, P.3
Jacquemin, D.4
Cioni, I.5
Adamo, C.6
Ehara, M.7
-
41
-
-
84876372879
-
-
Zhang, Y.; Healion, D.; Biggs, J. D.; Mukamel, S. J. Chem. Phys. 2013, 138, 144301
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 144301
-
-
Zhang, Y.1
Healion, D.2
Biggs, J.D.3
Mukamel, S.4
-
42
-
-
0000070078
-
-
Huang, K.; Rhys, A. Proc. R. Soc. London, Ser. A 1950, 204, 406-423
-
(1950)
Proc. R. Soc. London, Ser. A
, vol.204
, pp. 406-423
-
-
Huang, K.1
Rhys, A.2
-
44
-
-
36849135354
-
-
Lax, M. J. Chem. Phys. 1952, 20, 1752-1760
-
(1952)
J. Chem. Phys.
, vol.20
, pp. 1752-1760
-
-
Lax, M.1
-
46
-
-
0000951584
-
-
Macak, P.; Luo, Y.; Agren, H. Chem. Phys. Lett. 2000, 330, 447-456
-
(2000)
Chem. Phys. Lett.
, vol.330
, pp. 447-456
-
-
Macak, P.1
Luo, Y.2
Agren, H.3
-
47
-
-
84876118997
-
-
Ren, H.; Biggs, J. D.; Mukamel, S. J. Raman Spectrosc. 2013, 44, 544-559
-
(2013)
J. Raman Spectrosc.
, vol.44
, pp. 544-559
-
-
Ren, H.1
Biggs, J.D.2
Mukamel, S.3
-
48
-
-
0001024508
-
-
its English translation by C. W. Müler available from - 566
-
Duschinsky, F. Acta Physicochim. URSS 1937, 7, 551-566 and its English translation by C. W. Müler available from http://www.chem.purdue.edu/zwier/ pubs/Duschinsky.pdf
-
(1937)
Acta Physicochim. URSS
, vol.7
, pp. 551
-
-
Duschinsky, F.1
-
52
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
54
-
-
84893169025
-
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347-1363
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, Jr.J.A.13
-
55
-
-
84885102778
-
-
Dykstra, C. E. Frenking, G. Kim, K. S. Scuseria, G. E. Elsevier: Amsterdam, Chapter 41 - 1189
-
Gordon, M. S.; Schmidt, M. W. In Theory and Applications of Computational Chemistry, the First Forty Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; Chapter 41, pp 1167-1189.
-
(2005)
Theory and Applications of Computational Chemistry, the First Forty Years
, pp. 1167
-
-
Gordon, M.S.1
Schmidt, M.W.2
-
56
-
-
84890468717
-
-
Gordon Group/GAMESS Homepage.
-
Gordon Group/GAMESS Homepage. http://www.msg.chem.iastate.edu/GAMESS/ GAMESS.html.
-
-
-
-
58
-
-
77955309392
-
-
Valiev, M.; Bylaska, E.; Govind, N.; Kowalski, K.; Straatsma, T.; Van Dam, H.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T.; de Jong, W. Comput. Phys. Commun. 2010, 181, 1477-1489
-
(2010)
Comput. Phys. Commun.
, vol.181
, pp. 1477-1489
-
-
Valiev, M.1
Bylaska, E.2
Govind, N.3
Kowalski, K.4
Straatsma, T.5
Van Dam, H.6
Wang, D.7
Nieplocha, J.8
Apra, E.9
Windus, T.10
De Jong, W.11
-
60
-
-
33644521712
-
-
Fronzoni, G.; Stener, M.; Decleva, P.; Wang, F.; Ziegler, T.; van Lenthe, E.; Baerends, E. Chem. Phys. Lett. 2005, 416, 56-63
-
(2005)
Chem. Phys. Lett.
, vol.416
, pp. 56-63
-
-
Fronzoni, G.1
Stener, M.2
Decleva, P.3
Wang, F.4
Ziegler, T.5
Van Lenthe, E.6
Baerends, E.7
-
62
-
-
39049087114
-
-
DeBeer George, S.; Petrenko, T.; Neese, F. Inorg. Chim. Acta 2008, 361, 965-972
-
(2008)
Inorg. Chim. Acta
, vol.361
, pp. 965-972
-
-
Debeer George, S.1
Petrenko, T.2
Neese, F.3
-
63
-
-
70449487137
-
-
Besley, N. A.; Peach, M. J. G.; Tozer, D. J. Phys. Chem. Chem. Phys. 2009, 11, 10350-10358
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 10350-10358
-
-
Besley, N.A.1
Peach, M.J.G.2
Tozer, D.J.3
-
65
-
-
80755150209
-
-
Liang, W.; Fischer, S. A.; Frisch, M. J.; Li, X. J. Chem. Theory Comput. 2011, 7, 3540-3547
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3540-3547
-
-
Liang, W.1
Fischer, S.A.2
Frisch, M.J.3
Li, X.4
-
67
-
-
78149243806
-
-
Hua, W.; Gao, B.; Li, S.; Agren, H.; Luo, Y. Phys. Rev. B 2010, 82, 155433
-
(2010)
Phys. Rev. B
, vol.82
, pp. 155433
-
-
Hua, W.1
Gao, B.2
Li, S.3
Agren, H.4
Luo, Y.5
-
68
-
-
0345330014
-
-
Figure 5 therein, with the experimental C1s electron energy loss spectroscopy of furan, captured in our Figure 2 for comparison - 8955
-
Duot, D.; Flament, J.-P.; Giuliani, A.; Heinesch, J.; Hubin-Franskin, M.-J. J. Chem. Phys. 2003, 119, 8946-8955 and Figure 5 therein, with the experimental C1s electron energy loss spectroscopy of furan, captured in our Figure 2 for comparison
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 8946
-
-
Duot, D.1
Flament, J.-P.2
Giuliani, A.3
Heinesch, J.4
Hubin-Franskin, M.-J.5
-
69
-
-
34347362522
-
-
Luo, Y.; Agren, H.; Gel'Mukhanov, F.; Guo, J.; Skytt, P.; Wassdahl, N.; Nordgren, J. Phys. Rev. B 1995, 52, 14479-14496
-
(1995)
Phys. Rev. B
, vol.52
, pp. 14479-14496
-
-
Luo, Y.1
Agren, H.2
Gel'Mukhanov, F.3
Guo, J.4
Skytt, P.5
Wassdahl, N.6
Nordgren, J.7
-
70
-
-
0011265732
-
-
Distefano, G.; Pignataro, S.; Innorta, G.; Fringuelli, F.; Marino, G.; Taticchi, A. Chem. Phys. Lett. 1973, 22, 132-136
-
(1973)
Chem. Phys. Lett.
, vol.22
, pp. 132-136
-
-
Distefano, G.1
Pignataro, S.2
Innorta, G.3
Fringuelli, F.4
Marino, G.5
Taticchi, A.6
-
71
-
-
84882453269
-
-
version 1.0; Royal Institute of Technology: Sweden.
-
Tian, G.; Duan, S.; Hua, W.; Luo, Y. DynaVib, version 1.0; Royal Institute of Technology: Sweden, 2012.
-
(2012)
DynaVib
-
-
Tian, G.1
Duan, S.2
Hua, W.3
Luo, Y.4
-
72
-
-
84866059119
-
-
Chen, X.; Tian, G.; Rinkevicius, Z.; Vahtras, O.; Cao, Z.; Agren, H.; Luo, Y. Chem. Phys. 2012, 405, 40-45
-
(2012)
Chem. Phys.
, vol.405
, pp. 40-45
-
-
Chen, X.1
Tian, G.2
Rinkevicius, Z.3
Vahtras, O.4
Cao, Z.5
Agren, H.6
Luo, Y.7
-
74
-
-
84890489215
-
-
77 with logarithm contour isovalue set to -1.5.
-
77 with logarithm contour isovalue set to -1.5.
-
-
-
-
76
-
-
46449110689
-
-
Schöffler, M. S.; Titze, J.; Petridis, N.; Jahnke, T.; Cole, K.; Schmidt, L. P. H.; Czasch, A.; Akoury, D.; Jagutzki, O.; Williams, J. B.; Cherepkov, N. A.; Semenov, S. K.; McCurdy, C. W.; Rescigno, T. N.; Cocke, C. L.; Osipov, T.; Lee, S.; Prior, M. H.; Belkacem, A.; Landers, A. L.; Schmidt-Böcking, H.; Weber, T.; Döorner, R. Science 2008, 320, 920-923
-
(2008)
Science
, vol.320
, pp. 920-923
-
-
Schöffler, M.S.1
Titze, J.2
Petridis, N.3
Jahnke, T.4
Cole, K.5
Schmidt, L.P.H.6
Czasch, A.7
Akoury, D.8
Jagutzki, O.9
Williams, J.B.10
Cherepkov, N.A.11
Semenov, S.K.12
McCurdy, C.W.13
Rescigno, T.N.14
Cocke, C.L.15
Osipov, T.16
Lee, S.17
Prior, M.H.18
Belkacem, A.19
Landers, A.L.20
Schmidt-Böcking, H.21
Weber, T.22
Döorner, R.23
more..
-
77
-
-
46649099690
-
-
Ueda, K. Science 2008, 320, 884-885
-
(2008)
Science
, vol.320
, pp. 884-885
-
-
Ueda, K.1
-
78
-
-
35248844114
-
-
Sloot, P. M. A. Abramson, D. Bogdanov, A. V. Gorbachev, Y. E. Dongarra, J. J. Zomaya, A. Y. Springer: Berlin, Lecture Notes in Computer Science 2660 - 131
-
Black, G.; Schuchardt, K.; Gracio, D.; Palmer, B. In Computational Science-ICCS 2003; Sloot, P. M. A.; Abramson, D.; Bogdanov, A. V.; Gorbachev, Y. E.; Dongarra, J. J.; Zomaya, A. Y., Eds.; Springer: Berlin, 2003; Lecture Notes in Computer Science 2660, pp 122-131.
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(2003)
Computational Science - ICCS 2003
, pp. 122
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Black, G.1
Schuchardt, K.2
Gracio, D.3
Palmer, B.4
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