-
1
-
-
0032472270
-
Spin-Transition Polymers: From Molecular Materials Toward Memory Devices
-
Kahn, O.; Martinez, C. J. Spin-Transition Polymers: From Molecular Materials Toward Memory Devices Science 1998, 279, 44-48
-
(1998)
Science
, vol.279
, pp. 44-48
-
-
Kahn, O.1
Martinez, C.J.2
-
2
-
-
34250813239
-
Control of Magnetic Properties through External Stimuli
-
Sato, O.; Tao, J.; Zhang, Y.-Z. Control of Magnetic Properties through External Stimuli Angew. Chem., Int. Ed. 2007, 46, 2152-2187
-
(2007)
Angew. Chem., Int. Ed.
, vol.46
, pp. 2152-2187
-
-
Sato, O.1
Tao, J.2
Zhang, Y.-Z.3
-
3
-
-
79954531326
-
Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature
-
Venkataramani, S.; Jana, U.; Dommaschk, M.; Snnichsen, F. D.; Tuczek, F.; Herges, R. Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature Science 2011, 331, 445-448
-
(2011)
Science
, vol.331
, pp. 445-448
-
-
Venkataramani, S.1
Jana, U.2
Dommaschk, M.3
Snnichsen, F.D.4
Tuczek, F.5
Herges, R.6
-
4
-
-
22544459013
-
Spin crossover - An overall perspective.
-
Topics in Current Chemistry; Springer-Verlag: Berlin
-
Gütlich, P.; Goodwin, H. A. Spin crossover-An overall perspective. Spin Crossover in Transition Metal Compounds I; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 233, pp 1-47.
-
(2004)
Spin Crossover in Transition Metal Compounds i
, vol.233
, pp. 1-47
-
-
Gütlich, P.1
Goodwin, H.A.2
-
5
-
-
37049092392
-
5T equilibrium in Fe-II complexes by pulsed laser irradiation in the metal-to-ligand charge-transfer absorption-band
-
5T equilibrium in Fe-II complexes by pulsed laser irradiation in the metal-to-ligand charge-transfer absorption-band J. Chem. Soc., Chem. Commun. 1982, 16, 906-907
-
(1982)
J. Chem. Soc., Chem. Commun.
, vol.16
, pp. 906-907
-
-
McGarvey, J.1
Lawthers, I.2
-
6
-
-
4244157162
-
Light-induced excited spin state trapping in a transition-metal complex: The hexa-1propyltetrazole-iron(II) tetrafluoroborate spin-crossover system
-
Decurtins, S.; Gütlich, P.; Köhler, C. P.; Spiering, H.; Hauser, A. Light-induced excited spin state trapping in a transition-metal complex: The hexa-1propyltetrazole-iron(II) tetrafluoroborate spin-crossover system Chem. Phys. Lett. 1984, 105, 1-4
-
(1984)
Chem. Phys. Lett.
, vol.105
, pp. 1-4
-
-
Decurtins, S.1
Gütlich, P.2
Köhler, C.P.3
Spiering, H.4
Hauser, A.5
-
7
-
-
0009320394
-
2 spin crossover system (ptz=1-propyltetrazole)
-
2 spin crossover system (ptz=1-propyltetrazole) J. Chem. Phys. 1991, 94, 2741-2748
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 2741-2748
-
-
Hauser, A.1
-
8
-
-
36449003762
-
Intersystem crossing dynamics in Fe(II) coordination compounds
-
Hauser, A.; Vef, A.; Adler, P. Intersystem crossing dynamics in Fe(II) coordination compounds J. Chem. Phys. 1991, 95, 8710-8717
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 8710-8717
-
-
Hauser, A.1
Vef, A.2
Adler, P.3
-
9
-
-
9744286452
-
Light-induced spin crossover and the high-spin →low-spin relaxation.
-
Topics in Current Chemistry; Springer-Verlag: Berlin
-
Hauser, A. Light-induced spin crossover and the high-spin →low-spin relaxation. Spin Crossover in Transition Metal Compounds II; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 234, pp 155-198.
-
(2004)
Spin Crossover in Transition Metal Compounds II
, vol.234
, pp. 155-198
-
-
Hauser, A.1
-
10
-
-
0034675669
-
Strong Field Iron(II) Complex Converted by Light into a Long-Lived High-Spin State
-
Renz, F.; Oshio, H.; Ksenofontov, V.; Waldeck, M.; Spiering, H.; Gütlich, P. Strong Field Iron(II) Complex Converted by Light into a Long-Lived High-Spin State Angew. Chem., Int. Ed. 2000, 39, 3699-3700
-
(2000)
Angew. Chem., Int. Ed.
, vol.39
, pp. 3699-3700
-
-
Renz, F.1
Oshio, H.2
Ksenofontov, V.3
Waldeck, M.4
Spiering, H.5
Gütlich, P.6
-
11
-
-
33745161047
-
Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule
-
Hauser, A.; Enachescu, C.; Daku, M. L.; Vargas, A.; Amstutz, N. Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule Coord. Chem. Rev. 2006, 250, 1642-1652
-
(2006)
Coord. Chem. Rev.
, vol.250
, pp. 1642-1652
-
-
Hauser, A.1
Enachescu, C.2
Daku, M.L.3
Vargas, A.4
Amstutz, N.5
-
12
-
-
84872146042
-
Theoretical investigation of the electronic strucure of Fe(II) complexes at spin-state transitions
-
Pápai, M.; Vankó, G.; de Graaf, C.; Rozgonyi, T. Theoretical investigation of the electronic strucure of Fe(II) complexes at spin-state transitions J. Chem. Theory Comput. 2013, 9, 509-519
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 509-519
-
-
Pápai, M.1
Vankó, G.2
De Graaf, C.3
Rozgonyi, T.4
-
13
-
-
84896875459
-
Probing the anisotropic distortion of photoexcited spin crossover complexes with picosecond x-ray absorption spectroscopy
-
Canton, S.; Zhang, X.; Daku, L. M. D.; Smeigh, A. L.; Jianxin, Z.; Carl-Johan, W.; Attenkofer, K.; Jennings, G.; Kurtz, C. A.; Gosztola, D. J. Probing the anisotropic distortion of photoexcited spin crossover complexes with picosecond x-ray absorption spectroscopy J. Phys. Chem. C 2014, 118, 4536-4545
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 4536-4545
-
-
Canton, S.1
Zhang, X.2
Daku, L.M.D.3
Smeigh, A.L.4
Jianxin, Z.5
Carl-Johan, W.6
Attenkofer, K.7
Jennings, G.8
Kurtz, C.A.9
Gosztola, D.J.10
-
14
-
-
84868152480
-
3]2+
-
3]2+ J. Phys. Chem. A 2012, 116, 9878-9887
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 9878-9887
-
-
Haldrup, K.1
Vankó, G.2
Gawelda, W.3
Galler, A.4
Doumy, G.5
March, A.M.6
Kanter, E.P.7
Bordage, A.8
Dohn, A.9
Van Driel, T.B.10
-
15
-
-
34447134304
-
3]2+ in Solution
-
3]2+ in Solution J. Am. Chem. Soc. 2007, 129, 8199-8206
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 8199-8206
-
-
Gawelda, W.1
Cannizzo, A.2
Pham, V.-T.3
Van Mourik, F.4
Bressler, C.5
Chergui, M.6
-
16
-
-
58849154526
-
Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
-
Bressler, C.; Milne, C.; Pham, V.-T.; ElNahhas, A.; van der Veen, R. M.; Gawelda, W.; Johnson, S.; Beaud, P.; Grolimund, D.; Kaiser, M. Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex Science 2009, 323, 489-492
-
(2009)
Science
, vol.323
, pp. 489-492
-
-
Bressler, C.1
Milne, C.2
Pham, V.-T.3
Elnahhas, A.4
Van Der Veen, R.M.5
Gawelda, W.6
Johnson, S.7
Beaud, P.8
Grolimund, D.9
Kaiser, M.10
-
17
-
-
44649165769
-
Exploiting EXAFS and XANES for time-resolved molecular structures in liquids
-
Bressler, C.; Abela, R.; Chergui, M. Exploiting EXAFS and XANES for time-resolved molecular structures in liquids Z. für Kristallogr. 2008, 223, 307-321
-
(2008)
Z. für Kristallogr.
, vol.223
, pp. 307-321
-
-
Bressler, C.1
Abela, R.2
Chergui, M.3
-
18
-
-
22444433482
-
Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex
-
Daku, L. M.; Vargas, A.; Hauser, A.; Fouqueau, A.; Casida, M. E. Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex ChemPhysChem 2005, 6, 1393-1410
-
(2005)
ChemPhysChem
, vol.6
, pp. 1393-1410
-
-
Daku, L.M.1
Vargas, A.2
Hauser, A.3
Fouqueau, A.4
Casida, M.E.5
-
19
-
-
63649148121
-
Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution: Application to spin crossiver complexes
-
Gawelda, W.; Pham, V.-T.; van der Veen, R. M.; Grolimund, D.; Abela, R.; Chergui, M.; Bressler, C. Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution: Application to spin crossiver complexes J. Chem. Phys. 2009, 130, 124520
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 124520
-
-
Gawelda, W.1
Pham, V.-T.2
Van Der Veen, R.M.3
Grolimund, D.4
Abela, R.5
Chergui, M.6
Bressler, C.7
-
20
-
-
33846813916
-
Structural Determination of a Short-Lived Excited Iron(II) Complex by Picosecond X-Ray Absorption Spectroscopy
-
Gawelda, W.; Pham, V.-T.; Benfatto, M.; Zaushitsyn, Y.; Kaiser, M.; Grolimund, D.; Johnson, S. L.; Abela, R.; Hauser, A.; Bressler, C. Structural Determination of a Short-Lived Excited Iron(II) Complex by Picosecond X-Ray Absorption Spectroscopy Phys. Rev. Lett. 2007, 98, 057401
-
(2007)
Phys. Rev. Lett.
, vol.98
, pp. 057401
-
-
Gawelda, W.1
Pham, V.-T.2
Benfatto, M.3
Zaushitsyn, Y.4
Kaiser, M.5
Grolimund, D.6
Johnson, S.L.7
Abela, R.8
Hauser, A.9
Bressler, C.10
-
21
-
-
77249134372
-
Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy
-
Bressler, C.; Chergui, M. Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy Annu. Rev. Phys. Chem. 2010, 61, 263-282
-
(2010)
Annu. Rev. Phys. Chem.
, vol.61
, pp. 263-282
-
-
Bressler, C.1
Chergui, M.2
-
22
-
-
77956231370
-
Light-induced spin crossover in Fe(II)-based complexes: The full photocycle unraveled by ultrafast optical and x-ray spectroscopies
-
Cannizzo, A.; Milne, C.; Consani, C.; Gawelda, W.; Bressler, C.; van Mourik, F.; Chergui, M. Light-induced spin crossover in Fe(II)-based complexes: The full photocycle unraveled by ultrafast optical and x-ray spectroscopies Coord. Chem. Rev. 2010, 254, 2677-2686
-
(2010)
Coord. Chem. Rev.
, vol.254
, pp. 2677-2686
-
-
Cannizzo, A.1
Milne, C.2
Consani, C.3
Gawelda, W.4
Bressler, C.5
Van Mourik, F.6
Chergui, M.7
-
23
-
-
77953781288
-
2 in the Low-Spin and in the High-Spin States
-
2 in the Low-Spin and in the High-Spin States J. Phys. Chem. Lett. 2010, 1, 1830-1835
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 1830-1835
-
-
Daku, L.M.1
Hauser, A.2
-
24
-
-
77955583341
-
Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex
-
Vankó, G.; Glatzel, P.; Pham, V.-T.; Abela, R.; Grolimund, D.; Borca, C. N.; Johnson, S. L.; Milne, C. J.; Bressler, C. Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex Angew. Chem., Int. Ed. 2010, 49, 5910-5912
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 5910-5912
-
-
Vankó, G.1
Glatzel, P.2
Pham, V.-T.3
Abela, R.4
Grolimund, D.5
Borca, C.N.6
Johnson, S.L.7
Milne, C.J.8
Bressler, C.9
-
25
-
-
84886444471
-
Spin-state studies with XES and RXIS: From static to ultrafast
-
Vankó, G.; Bordage, A.; Glatzel, P.; Gallo, E.; Rovezzi, M.; Gawelda, W.; Galler, A.; Bressler, C.; Doumy, G.; March, A. M. Spin-state studies with XES and RXIS: From static to ultrafast J. Electron Spectrosc. Relat. Phenom. 2013, 188, 166-171
-
(2013)
J. Electron Spectrosc. Relat. Phenom.
, vol.188
, pp. 166-171
-
-
Vankó, G.1
Bordage, A.2
Glatzel, P.3
Gallo, E.4
Rovezzi, M.5
Gawelda, W.6
Galler, A.7
Bressler, C.8
Doumy, G.9
March, A.M.10
-
26
-
-
84890123119
-
2+
-
2+ Chem.-Eur. J. 2013, 19, 17541-17551
-
(2013)
Chem.-Eur. J.
, vol.19
, pp. 17541-17551
-
-
Sousa, C.1
De Graaf, C.2
Rudavskyi, A.3
Broer, R.4
Tatchen, J.5
Etinski, M.6
Marian, C.M.7
-
27
-
-
84900545300
-
Tracking excited-state charge and spin dynamics in iron coordination complexes
-
Zhang, W.; Alonso-Mori, R.; Bergmann, U.; Bressler, C.; Chollet, M.; Galler, A.; Gawelda, W.; Hadt, R. G.; Hartsock, R. W.; Kroll, T. Tracking excited-state charge and spin dynamics in iron coordination complexes Nature 2014, 509, 345-348
-
(2014)
Nature
, vol.509
, pp. 345-348
-
-
Zhang, W.1
Alonso-Mori, R.2
Bergmann, U.3
Bressler, C.4
Chollet, M.5
Galler, A.6
Gawelda, W.7
Hadt, R.G.8
Hartsock, R.W.9
Kroll, T.10
-
28
-
-
0000893273
-
Elimination of the inner-shell lifetime broadening in x-ray absorption spectroscopy
-
Hämäläinen, K.; Siddons, D. P.; Hastings, J. B.; Berman, L. E. Elimination of the inner-shell lifetime broadening in x-ray absorption spectroscopy Phys. Rev. Lett. 1991, 67, 2850
-
(1991)
Phys. Rev. Lett.
, vol.67
, pp. 2850
-
-
Hämäläinen, K.1
Siddons, D.P.2
Hastings, J.B.3
Berman, L.E.4
-
29
-
-
65549159271
-
The 1s x-ray absorption pre-edge structures in transition metal oxides
-
de Groot, F. M. F.; Vankó, G.; Glatzel, P. The 1s x-ray absorption pre-edge structures in transition metal oxides J. Phys.: Condens. Matter 2009, 21, 104207
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 104207
-
-
De Groot, F.M.F.1
Vankó, G.2
Glatzel, P.3
-
30
-
-
79961153550
-
Development of high-repetition-rate laser pump/x-ray probe methodologies for synchrotron facilities
-
March, A. M.; Stickrath, A.; Doumy, G.; Kanter, E. P.; Krassig, B.; Southworth, S. H.; Attenkofer, K.; Kurtz, C. A.; Chen, L. X.; Young, L. Development of high-repetition-rate laser pump/x-ray probe methodologies for synchrotron facilities Rev. Sci. Instrum. 2011, 82, 073110
-
(2011)
Rev. Sci. Instrum.
, vol.82
, pp. 073110
-
-
March, A.M.1
Stickrath, A.2
Doumy, G.3
Kanter, E.P.4
Krassig, B.5
Southworth, S.H.6
Attenkofer, K.7
Kurtz, C.A.8
Chen, L.X.9
Young, L.10
-
31
-
-
11144306352
-
High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes-electronic and structural information
-
Glatzel, P.; Bergmann, U. High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes-electronic and structural information Coord. Chem. Rev. 2005, 249, 65-95
-
(2005)
Coord. Chem. Rev.
, vol.249
, pp. 65-95
-
-
Glatzel, P.1
Bergmann, U.2
-
33
-
-
70549104970
-
-
version 2.8; Max-Planck-Institut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany
-
Neese, F. ORCA, version 2.8; Max-Planck-Institut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany, 2010.
-
(2010)
ORCA
-
-
Neese, F.1
-
34
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
35
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas Phys. Rev. B 1986, 33, 8822-8824
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
36
-
-
0035730848
-
Reparametrization of hybrid functionals based on energy differences of satates of different multiplicities
-
Reiher, M. Reparametrization of hybrid functionals based on energy differences of satates of different multiplicities Theor. Chem. Acc. 2001, 107, 48-55
-
(2001)
Theor. Chem. Acc.
, vol.107
, pp. 48-55
-
-
Reiher, M.1
-
37
-
-
0000661243
-
Charge, bond order and valence in the {AB} initio {SCF} theory
-
Mayer, I. Charge, bond order and valence in the {AB} initio {SCF} theory Chem. Phys. Lett. 1983, 97, 270-274
-
(1983)
Chem. Phys. Lett.
, vol.97
, pp. 270-274
-
-
Mayer, I.1
-
38
-
-
84987138224
-
Bond order and valence: Relations to Mullikens population analysis
-
Mayer, I. Bond order and valence: Relations to Mullikens population analysis Int. J. Quantum Chem. 1984, 26, 151-154
-
(1984)
Int. J. Quantum Chem.
, vol.26
, pp. 151-154
-
-
Mayer, I.1
-
39
-
-
33846606810
-
Bond order and valence indices: A personal account
-
Mayer, I. Bond order and valence indices: A personal account J. Comput. Chem. 2007, 28, 204-221
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 204-221
-
-
Mayer, I.1
-
40
-
-
20644438873
-
Chemistry with ADF
-
te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931-967
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
41
-
-
0008791644
-
-
version 2013.01; Vrije Universiteit, Theoretical Chemistry: Amsterdam, The Netherlands
-
Scientific Computing and Modelling ADF; version 2013.01; Vrije Universiteit, Theoretical Chemistry: Amsterdam, The Netherlands, 2013.
-
(2013)
Scientific Computing and Modelling ADF
-
-
-
43
-
-
0001177596
-
A complete active space {SCF} method (CASSCF) using a density matrix formulated super-CI approach
-
Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. A complete active space {SCF} method (CASSCF) using a density matrix formulated super-CI approach Chem. Phys. 1980, 48, 157-173
-
(1980)
Chem. Phys.
, vol.48
, pp. 157-173
-
-
Roos, B.O.1
Taylor, P.R.2
Siegbahn, P.E.3
-
44
-
-
36448998619
-
Second-order perturbation theory with a complete active space self-consistent field reference function
-
Andersson, K.; Malmqvist, P.-A.; Roos, B. O. Second-order perturbation theory with a complete active space self-consistent field reference function J. Chem. Phys. 1992, 96, 1218-1226
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218-1226
-
-
Andersson, K.1
Malmqvist, P.-A.2
Roos, B.O.3
-
45
-
-
72449122456
-
MOLCAS 7: The next generation
-
Aquilante, F.; De Vico, L.; Ferré, N.; Ghigo, G.; Malmqvist, P.-Å.; Neogrády, P.; Pedersen, T.; Pitonak, M.; Reiher, M.; Roos, B. MOLCAS 7: the next generation J. Comput. Chem. 2010, 31, 224
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 224
-
-
Aquilante, F.1
De Vico, L.2
Ferré, N.3
Ghigo, G.4
Malmqvist P.-Å.5
Neogrády, P.6
Pedersen, T.7
Pitonak, M.8
Reiher, M.9
Roos, B.10
-
46
-
-
0037113703
-
X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz
-
Taillefumier, M.; Cabaret, D.; Flank, A.-M.; Mauri, F. X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz Phys. Rev. B 2002, 66, 195107
-
(2002)
Phys. Rev. B
, vol.66
, pp. 195107
-
-
Taillefumier, M.1
Cabaret, D.2
Flank, A.-M.3
Mauri, F.4
-
47
-
-
24344439702
-
3 probed by X-ray absorption near-edge structure combined with first-principles calculations
-
3 probed by X-ray absorption near-edge structure combined with first-principles calculations J. Phys.: Condens. Matter 2005, 17, 5467-5480
-
(2005)
J. Phys.: Condens. Matter
, vol.17
, pp. 5467-5480
-
-
Gaudry, E.1
Cabaret, D.2
Sainctavit, P.3
Brouder, C.4
Mauri, F.5
Goulon, J.6
Rogalev, A.7
-
48
-
-
0035535380
-
Phonons and related crystal properties from density functional perturbation theory
-
Baroni, S.; de Gironcoli, S.; Dal Corso, A.; Gianozzi, P. Phonons and related crystal properties from density functional perturbation theory Rev. Mod. Phys. 2001, 73, 515-562
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 515-562
-
-
Baroni, S.1
De Gironcoli, S.2
Dal Corso, A.3
Gianozzi, P.4
-
49
-
-
60349099911
-
Intrinsic charge transfer gap in NiO from Ni K -edge X-ray absorption spectroscopy
-
Gougoussis, C.; Calandra, M.; Seitsonen, A.; Brouder, C.; Shukla, A.; Mauri, F. Intrinsic charge transfer gap in NiO from Ni K -edge X-ray absorption spectroscopy Phys. Rev. B 2009, 79, 045118
-
(2009)
Phys. Rev. B
, vol.79
, pp. 045118
-
-
Gougoussis, C.1
Calandra, M.2
Seitsonen, A.3
Brouder, C.4
Shukla, A.5
Mauri, F.6
-
50
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
-
51
-
-
33947373406
-
First-principles full-potential calculations of the Fe K pre-edge and near-edge structure in carbonmonoxy-myoglobin.
-
Arfaoui, M.; Cabaret, D.; Longa, S. D.; Seitsonen, A.; Mauri, F. First-principles full-potential calculations of the Fe K pre-edge and near-edge structure in carbonmonoxy-myoglobin. AIP Conference Proceedings; 2007; pp 331-333.
-
(2007)
AIP Conference Proceedings
, pp. 331-333
-
-
Arfaoui, M.1
Cabaret, D.2
Longa, S.D.3
Seitsonen, A.4
Mauri, F.5
-
52
-
-
77952943361
-
First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: An electronic structure analysis of the pre-edge
-
Cabaret, D.; Bordage, A.; Juhin, A.; Arfaoui, M.; Gaudry, E. First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge Phys. Chem. Chem. Phys. 2010, 12, 5619-5633
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 5619-5633
-
-
Cabaret, D.1
Bordage, A.2
Juhin, A.3
Arfaoui, M.4
Gaudry, E.5
-
53
-
-
33645426115
-
Efficient pseudopotentials for plane-wave calculations
-
Troullier, N.; Martins, J. Efficient pseudopotentials for plane-wave calculations Phys. Rev. B 1991, 43, 1993-2006
-
(1991)
Phys. Rev. B
, vol.43
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.2
-
54
-
-
0001161603
-
Efficacious form for model pseudopotentials
-
Kleinman, L.; Bylander, D. Efficacious form for model pseudopotentials Phys. Rev. Lett. 1982, 48, 1425-1428
-
(1982)
Phys. Rev. Lett.
, vol.48
, pp. 1425-1428
-
-
Kleinman, L.1
Bylander, D.2
-
56
-
-
26744451857
-
n +1multiplets of the lanthanides
-
n+1multiplets of the lanthanides Phys. Rev. B 1985, 32, 5107-5118
-
(1985)
Phys. Rev. B
, vol.32
, pp. 5107-5118
-
-
Thole, T.1
Van Der Laan, G.2
Fuggle, J.3
Sawatzky, G.4
Karnatak, R.5
Estava, J.-M.6
-
59
-
-
11144341380
-
Multiplet effects in X-ray spectroscopy
-
de Groot, F. M. F. Multiplet effects in X-ray spectroscopy Coord. Chem. Rev. 2005, 249, 31-63
-
(2005)
Coord. Chem. Rev.
, vol.249
, pp. 31-63
-
-
De Groot, F.M.F.1
-
60
-
-
84864199995
-
Electronic structure of CoO nanocrystals and a single-crystal probed by Resonant X-ray Emission Spectroscopy
-
van Schooneveld, M. M.; Kurian, R.; Juhin, A.; de Groot, F. M. F. Electronic structure of CoO nanocrystals and a single-crystal probed by Resonant X-ray Emission Spectroscopy J. Phys. Chem. C 2012, 116, 15218-15230
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 15218-15230
-
-
Van Schooneveld, M.M.1
Kurian, R.2
Juhin, A.3
De Groot, F.M.F.4
-
61
-
-
56349154414
-
4
-
4 Phys. Rev. B 2008, 78, 195103
-
(2008)
Phys. Rev. B
, vol.78
, pp. 195103
-
-
Juhin, A.1
Brouder, C.2
Arrio, M.-A.3
Cabaret, D.4
Sainctavit, P.5
Balan, E.6
Bordage, A.7
Seitsonen, A.P.8
Calas, G.9
Eeckhout, S.G.10
-
62
-
-
84868203538
-
Excited state potential energy surfaces of bistridentate RuII complexes A TD-DFT study
-
Österman, T.; Persson, P. Excited state potential energy surfaces of bistridentate RuII complexes A TD-DFT study Chem. Phys. 2012, 407, 76-82
-
(2012)
Chem. Phys.
, vol.407
, pp. 76-82
-
-
Österman, T.1
Persson, P.2
-
63
-
-
84903216322
-
Exceptional Excited-State Lifetime of an Iron(II)-N-Heterocyclic Carbene Complex Explained
-
Fredin, L. A.; Pápai, M.; Rozsályi, E.; Vankó, G.; Wärnmark, K.; Sundström, V.; Persson, P. Exceptional Excited-State Lifetime of an Iron(II)-N-Heterocyclic Carbene Complex Explained J. Phys. Chem. Lett. 2014, 5, 2066-2071
-
(2014)
J. Phys. Chem. Lett.
, vol.5
, pp. 2066-2071
-
-
Fredin, L.A.1
Pápai, M.2
Rozsályi, E.3
Vankó, G.4
Wärnmark, K.5
Sundström, V.6
Persson, P.7
-
64
-
-
33745827801
-
Molecular spin transitions studied with X-ray emission spectroscopy
-
Vankó, G.; Neisius, T.; Molnár, G.; Renz, F.; Kárpáti, S.; Shukla, A.; de Groot, F. F. Molecular spin transitions studied with X-ray emission spectroscopy J. Phys. Chem. B 2006, 110, 11647-11653
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 11647-11653
-
-
Vankó, G.1
Neisius, T.2
Molnár, G.3
Renz, F.4
Kárpáti, S.5
Shukla, A.6
De Groot, F.F.7
-
65
-
-
33847087449
-
Lifetime, spectra and quenching of the excited states of polypiridine complexes of iron(II), ruthenium(II), and osmium(II)
-
Creutz, C.; Chou, M.; Netzel, T. L.; Okumura, M.; Sutin, N. Lifetime, spectra and quenching of the excited states of polypiridine complexes of iron(II), ruthenium(II), and osmium(II) J. Am. Chem. Soc. 1980, 102, 1309-1319
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 1309-1319
-
-
Creutz, C.1
Chou, M.2
Netzel, T.L.3
Okumura, M.4
Sutin, N.5
-
66
-
-
0000599789
-
Crystal Structure of Bis(2,2′:6′,2"-terpyridine)iron(II) Bis(perchlorate) Hydrate
-
Baker, A. T.; Goodwin, H. A. Crystal Structure of Bis(2,2′:6′,2"-terpyridine)iron(II) Bis(perchlorate) Hydrate Aust. J. Chem. 1985, 38, 207-214
-
(1985)
Aust. J. Chem.
, vol.38
, pp. 207-214
-
-
Baker, A.T.1
Goodwin, H.A.2
-
67
-
-
0034742928
-
The Mayer bond order as a tool in inorganic chemistry
-
Bridgeman, A. J.; Cavigliasso, G.; Ireland, L. R.; Rothery, J. The Mayer bond order as a tool in inorganic chemistry J. Chem. Soc., Dalton Trans. 2001, 2095-2108
-
(2001)
J. Chem. Soc., Dalton Trans.
, pp. 2095-2108
-
-
Bridgeman, A.J.1
Cavigliasso, G.2
Ireland, L.R.3
Rothery, J.4
-
68
-
-
23844514184
-
ATHENA, ARTEMIS, HEPHAESTUS: Data analysis for X-ray absorption spectroscopy using IFEFFIT
-
Ravel, B.; Newville, M. ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT J. Synchrotron Radiat. 2005, 12, 537-541
-
(2005)
J. Synchrotron Radiat.
, vol.12
, pp. 537-541
-
-
Ravel, B.1
Newville, M.2
-
69
-
-
77249116377
-
Analysis of time-resolved X-ray scattering data from solution-state systems
-
Haldrup, K.; Christensen, M.; Nielsen, M. M. Analysis of time-resolved X-ray scattering data from solution-state systems Acta Crystallogr., Sect. A 2010, 66, 261-260
-
(2010)
Acta Crystallogr., Sect. A
, vol.66
, pp. 261-260
-
-
Haldrup, K.1
Christensen, M.2
Nielsen, M.M.3
-
70
-
-
34547139317
-
Impulsive solvent heating probed by picosecond x-ray diffraction
-
Cammarata, M.; Lorenc, M.; Kim, T.; Lee, J. H.; Kong, Q. Y.; Pontecorvo, E.; Lo Russo, M.; Schiro, G.; Cupane, A.; Wulff, M. Impulsive solvent heating probed by picosecond x-ray diffraction J. Chem. Phys. 2006, 124, 124504
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 124504
-
-
Cammarata, M.1
Lorenc, M.2
Kim, T.3
Lee, J.H.4
Kong, Q.Y.5
Pontecorvo, E.6
Lo Russo, M.7
Schiro, G.8
Cupane, A.9
Wulff, M.10
-
71
-
-
84883009495
-
Introducing a standard method for experimental determination of the solvent response in laser pump, X-ray probe time-resolved wide-angle X-ray scattering experiments on systems in solution
-
Kjaer, K. S.; van Driel, T. B.; Kehres, J.; Haldrup, K.; Khakhulin, D.; Bechgaard, K.; Cammarata, M.; Wulff, M.; Sorensen, T. J.; Nielsen, M. M. Introducing a standard method for experimental determination of the solvent response in laser pump, X-ray probe time-resolved wide-angle X-ray scattering experiments on systems in solution Phys. Chem. Chem. Phys. 2013, 15, 15003-15016
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 15003-15016
-
-
Kjaer, K.S.1
Van Driel, T.B.2
Kehres, J.3
Haldrup, K.4
Khakhulin, D.5
Bechgaard, K.6
Cammarata, M.7
Wulff, M.8
Sorensen, T.J.9
Nielsen, M.M.10
-
72
-
-
0000260760
-
X-ray absorption near-edge structure calculations beyond the muffin-tin approximation
-
Joly, Y. X-ray absorption near-edge structure calculations beyond the muffin-tin approximation Phys. Rev. B 2001, 63, 125120
-
(2001)
Phys. Rev. B
, vol.63
, pp. 125120
-
-
Joly, Y.1
-
73
-
-
77955003813
-
Angular dependence of core hole screening in LiCoO2: A DFT + U calculation of the oxygen and cobalt K -edge x-ray absorption spectra
-
Juhin, A.; de Groot, F.; Vankó, G.; Calandra, M.; Brouder, C. Angular dependence of core hole screening in LiCoO2: A DFT + U calculation of the oxygen and cobalt K -edge x-ray absorption spectra Phys. Rev. B 2010, 81, 115115
-
(2010)
Phys. Rev. B
, vol.81
, pp. 115115
-
-
Juhin, A.1
De Groot, F.2
Vankó, G.3
Calandra, M.4
Brouder, C.5
-
74
-
-
77952922754
-
Parameter-free calculations of X-ray spectra with FEFF9
-
Rehr, J. J.; Kas, J. J.; Vila, F. D.; Prange, M. P.; Jorissen, K. Parameter-free calculations of X-ray spectra with FEFF9 Phys. Chem. Chem. Phys. 2010, 12, 5503-5513
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 5503-5513
-
-
Rehr, J.J.1
Kas, J.J.2
Vila, F.D.3
Prange, M.P.4
Jorissen, K.5
-
75
-
-
0030813870
-
A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes
-
Westre, T. E.; Kennepohl, P.; DeWitt, J. G.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes J. Am. Chem. Soc. 1997, 119, 6297-6314
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 6297-6314
-
-
Westre, T.E.1
Kennepohl, P.2
Dewitt, J.G.3
Hedman, B.4
Hodgson, K.O.5
Solomon, E.I.6
-
76
-
-
33751040261
-
Angular dependence of X-ray absorption spectra
-
Brouder, C. Angular dependence of X-ray absorption spectra J. Phys.: Condens. Matter 1990, 2, 701-738
-
(1990)
J. Phys.: Condens. Matter
, vol.2
, pp. 701-738
-
-
Brouder, C.1
|