-
1
-
-
0037118968
-
Organic magnets-A history
-
Miller, J. S. Organic magnets-a history. Adv. Mater. 14, 1105-1110 (2002).
-
(2002)
Adv. Mater.
, vol.14
, pp. 1105-1110
-
-
Miller, J.S.1
-
2
-
-
34247621214
-
What's new in stable radical chemistry?
-
DOI 10.1039/b617142g
-
Hicks, R. G. What's new in stable radical chemistry? Org. Biomol. Chem. 5, 1321-1338 (2007). (Pubitemid 46674867)
-
(2007)
Organic and Biomolecular Chemistry
, vol.5
, Issue.9
, pp. 1321-1338
-
-
Hicks, R.G.1
-
4
-
-
80053405514
-
Structure-property relationships for metal-free organic magnetic materials
-
Lahti, P. M. Structure-property relationships for metal-free organic magnetic materials. Adv. Phys. Org. Chem. 45, 93-169 (2011).
-
(2011)
Adv. Phys. Org. Chem.
, vol.45
, pp. 93-169
-
-
Lahti, P.M.1
-
5
-
-
82955164987
-
Playing with organic radicals as building blocks for functional molecular materials
-
Ratera, I. & Veciana, J. Playing with organic radicals as building blocks for functional molecular materials. Chem. Soc. Rev. 41, 303-349 (2012).
-
(2012)
Chem. Soc. Rev.
, vol.41
, pp. 303-349
-
-
Ratera, I.1
Veciana, J.2
-
6
-
-
0032472270
-
Spin-transition polymers: From molecular materials toward memory devices
-
DOI 10.1126/science.279.5347.44
-
Kahn, O. & Martinez, C. J. Spin-transition polymers: from molecular materials toward memory devices. Science 279, 44-48 (1998). (Pubitemid 28079148)
-
(1998)
Science
, vol.279
, Issue.5347
, pp. 44-48
-
-
Kahn, O.1
Martinez, C.J.2
-
7
-
-
0034363907
-
Spin crossover phenomena in Fe(II) complexes
-
Gütlich, P., Garcia, Y. & Goodwin, H. A. Spin crossover phenomena in Fe(II) complexes. Chem. Soc. Rev. 29, 419-427 (2000).
-
(2000)
Chem. Soc. Rev.
, vol.29
, pp. 419-427
-
-
Gütlich, P.1
Garcia, Y.2
Goodwin, H.A.3
-
8
-
-
84867882729
-
Three-way switching in a cyanide-bridged [CoFe] chain
-
Hoshino, N. et al. Three-way switching in a cyanide-bridged [CoFe] chain. Nat. Chem. 4, 921-926 (2012).
-
(2012)
Nat. Chem.
, vol.4
, pp. 921-926
-
-
Hoshino, N.1
-
9
-
-
84875750433
-
Spin-crossover complexes
-
Murray, K. S., Oshio, H. & Real, J. A. Spin-crossover complexes. Eur. J. Inorg. Chem. 2013, 577-580 (2013).
-
(2013)
Eur. J. Inorg. Chem.
, vol.2013
, pp. 577-580
-
-
Murray, K.S.1
Oshio, H.2
Real, J.A.3
-
10
-
-
79951976132
-
A new spin on bistability
-
Hicks, R. G. A new spin on bistability. Nat. Chem. 3, 189-191 (2011).
-
(2011)
Nat. Chem.
, vol.3
, pp. 189-191
-
-
Hicks, R.G.1
-
11
-
-
0033536699
-
Room-temperature magnetic bistability in organic radical crystals
-
DOI 10.1126/science.286.5438.261
-
Fujita, W. & Awaga, K. Room-temperature magnetic bistability in organic radical crystals. Science 286, 261-262 (1999). (Pubitemid 29484683)
-
(1999)
Science
, vol.286
, Issue.5438
, pp. 261-262
-
-
Fujita, W.1
Awaga, K.2
-
12
-
-
78449249692
-
Hysteretic spin crossover between a bisdithiazolyl radical and its hypervalent σ-dimer
-
Lekin, K. et al. Hysteretic spin crossover between a bisdithiazolyl radical and its hypervalent σ-dimer. J. Am. Chem. Soc. 132, 16212-16224 (2010).
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 16212-16224
-
-
Lekin, K.1
-
13
-
-
0037166002
-
Magneto-opto-electronic bistability in a phenalenyl-based neutral radical
-
DOI 10.1126/science.1071372
-
Itkis, M. E., Chi, X., Cordes, A. W. & Haddon, R. C. Magneto-opto-electronic bistability in a phenalenyl-based neutral radical. Science 296, 1443-1445 (2002). (Pubitemid 34553084)
-
(2002)
Science
, vol.296
, Issue.5572
, pp. 1443-1445
-
-
Itkis, M.E.1
Chi, X.2
Cordes, A.W.3
Haddon, R.C.4
-
14
-
-
0035944517
-
Observation of a hysteretic phase transition in a crystalline dinitroxide biradical that leads to magnetic bistability [9]
-
DOI 10.1021/ja011341v
-
Shultz, D. A., Fico, Jr R. M., Boyle, P. D. & Kampf, J. W. Observation of a hysteretic phase transition in a crystalline dinitroxide biradical that leads to magnetic bistability. J. Am. Chem. Soc. 123, 10403-10404 (2001). (Pubitemid 32979796)
-
(2001)
Journal of the American Chemical Society
, vol.123
, Issue.42
, pp. 10403-10404
-
-
Shultz, D.A.1
Fico Jr., R.M.2
Boyle, P.D.3
Kampf, J.W.4
-
15
-
-
80855144831
-
A functional nitroxide radical displaying unique thermochromism and magnetic phase transition
-
Matsumoto, S., Higashiyama, T., Akutsu, H. & Nakatsuji, S. A functional nitroxide radical displaying unique thermochromism and magnetic phase transition. Angew. Chem. Int. Ed. 50, 10879-10883 (2011).
-
(2011)
Angew. Chem. Int. Ed.
, vol.50
, pp. 10879-10883
-
-
Matsumoto, S.1
Higashiyama, T.2
Akutsu, H.3
Nakatsuji, S.4
-
16
-
-
33745640474
-
Thiazyl radicals: Old materials for new molecular devices
-
DOI 10.1039/b603199d
-
Rawson, J. M., Alberola, A. & Whalley, A. Thiazyl radicals: old materials for new molecular devices. J. Mater. Chem. 16, 2560-2575 (2006). (Pubitemid 43967679)
-
(2006)
Journal of Materials Chemistry
, vol.16
, Issue.26
, pp. 2560-2575
-
-
Rawson, J.M.1
Alberola, A.2
Whalley, A.3
-
17
-
-
17344370419
-
4
-
DOI 10.1021/ja973338a
-
4. J. Am. Chem. Soc. 120, 352-360 (1998). (Pubitemid 28062516)
-
(1998)
Journal of the American Chemical Society
, vol.120
, Issue.2
, pp. 352-360
-
-
Barclay, T.M.1
Cordes, A.W.2
George, N.A.3
Haddon, R.C.4
Itkis, M.E.5
Mashuta, M.S.6
Oakley, R.T.7
Patenaude, G.W.8
Reed, R.W.9
Richardson, J.F.10
Zhang, H.11
-
18
-
-
3042751501
-
Bistabilities in 1,3,2-dithiazolyl radicals
-
DOI 10.1021/ja048618m
-
Brusso, J. L. et al. Bistabilities in 1,3,2-dithiazolyl radicals. J. Am. Chem. Soc. 126, 8256-8265 (2004). (Pubitemid 38885675)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.26
, pp. 8256-8265
-
-
Brusso, J.L.1
Clements, O.P.2
Haddon, R.C.3
Itkis, M.E.4
Leitch, A.A.5
Oakley, R.T.6
Reed, R.W.7
Richardson, J.F.8
-
19
-
-
8844258759
-
Bistability and the phase transition in 1,3,2-dithiazolo[4,5-b]pyrazin-2- yl
-
DOI 10.1021/ja044979q
-
Brusso, J. L. et al. Bistability and the phase transition in 1,3,2 dithiazolo [4,5-b]pyrazin-2-yl. J. Am. Chem. Soc. 126, 14692-14693 (2004). (Pubitemid 39532131)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.45
, pp. 14692-14693
-
-
Brusso, J.L.1
Clements, O.P.2
Haddon, R.C.3
Itkis, M.E.4
Leitch, A.A.5
Oakley, R.T.6
Reed, R.W.7
Richardson, J.F.8
-
21
-
-
79952171979
-
Molecular tailoring of spin-transition materials: Preparation, crystal structure and magnetism of trifluoromethyl-pyridyl-1,3,2-dithiazolyl
-
Alberola, A., Eisler, D. J., Harvey, L. & Rawson, J. M. Molecular tailoring of spin-transition materials: preparation, crystal structure and magnetism of trifluoromethyl-pyridyl-1,3,2-dithiazolyl. CrystEngComm 13, 1794-1796 (2011).
-
(2011)
CrystEngComm
, vol.13
, pp. 1794-1796
-
-
Alberola, A.1
Eisler, D.J.2
Harvey, L.3
Rawson, J.M.4
-
22
-
-
0028526494
-
Molecular conductors from neutral heterocyclic -radicals
-
Cordes, A. W., Haddon, R. C. & Oakley, R. T. Molecular conductors from neutral heterocyclic π-radicals. Adv. Mater. 6, 798-802 (1994). (Pubitemid 124000069)
-
(1994)
Advanced Materials
, vol.6
, Issue.10
, pp. 798-802
-
-
Cordes, A.W.1
Haddon, R.C.2
Oakley, R.T.3
-
23
-
-
35548991493
-
Ferromagnetism in a heavy atom heterocyclic radical conductor
-
DOI 10.1021/ja076841o
-
Robertson, C. M. et al. Ferromagnetism in a heavy atom heterocyclic radical conductor. J. Am. Chem. Soc. 129, 12688-12689 (2007). (Pubitemid 350004478)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.42
, pp. 12688-12689
-
-
Robertson, C.M.1
Myles, D.J.T.2
Leitch, A.A.3
Reed, R.W.4
Dooley, B.M.5
Frank, N.L.6
Dube, P.A.7
Thompson, L.K.8
Oakley, R.T.9
-
24
-
-
46049095912
-
Enhanced conductivity and magnetic ordering in isostructural heavy atom radicals
-
DOI 10.1021/ja801070d
-
Robertson, C. M. et al. Enhanced conductivity and magnetic ordering in isostructural heavy atom radicals. J. Am. Chem. Soc. 130, 8414-8425 (2008). (Pubitemid 351898562)
-
(2008)
Journal of the American Chemical Society
, vol.130
, Issue.26
, pp. 8414-8425
-
-
Robertson, C.M.1
Leitch, A.A.2
Cvrkalj, K.3
Reed, R.W.4
Myles, D.J.T.5
Dube, P.A.6
Oakley, R.T.7
-
25
-
-
55549105100
-
Ferromagnetic ordering in bisthiaselenazolyl radicals: Variations on a tetragonal theme
-
Robertson, C. M. et al. Ferromagnetic ordering in bisthiaselenazolyl radicals: variations on a tetragonal theme. J. Am. Chem. Soc. 130, 14791-14801 (2008).
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 14791-14801
-
-
Robertson, C.M.1
-
26
-
-
0034811511
-
Magnetic bistability in organic crystals: A comparison with spin crossover transitions
-
Fujita, W. Awaga. & Room-Temperature, K. Magnetic bistability in organic crystals: a comparison with spin crossover transitions. J. Solid State Chem. 159, 451-454 (2001).
-
(2001)
J. Solid State Chem.
, vol.159
, pp. 451-454
-
-
Fujita, W.A.1
Room-Temperature, K.2
-
27
-
-
84990101246
-
1,3,5-trithia-2,4,6-triazapentalenyl-A stable sulfur-nitrogen radical
-
Wolmershäuser, G. & Johann, R. 1,3,5-trithia-2,4,6- triazapentalenyl-a stable sulfur-nitrogen radical. Angew. Chem., Int. Ed. 28, 920-921 (1989).
-
(1989)
Angew. Chem., Int. Ed.
, vol.28
, pp. 920-921
-
-
Wolmershäuser, G.1
Johann, R.2
-
28
-
-
0034910754
-
3
-
DOI 10.1039/b103303b
-
3. J. Mater. Chem. 11, 1992-2003 (2001). (Pubitemid 32735365)
-
(2001)
Journal of Materials Chemistry
, vol.11
, Issue.8
, pp. 1992-2003
-
-
McManus, G.D.1
Rawson, J.M.2
Feeder, N.3
Van Duijn, J.4
McInnes, E.J.L.5
Novoa, J.J.6
Burriel, R.7
Palacio, F.8
Oliete, P.9
-
29
-
-
3342952160
-
Room-temperature magnetic bistability in organic radical crystals: Paramagnetic-diamagnetic phase transition in 1,3,5-trithia-2,4,6- triazapentalenyl
-
Fujita, W., Awaga, K., Matsuzaki, H. & Okamoto, H. Room-temperature magnetic bistability in organic radical crystals: paramagnetic-diamagnetic phase transition in 1,3,5-trithia-2,4,6-triazapentalenyl. Phys. Rev. B 65, 064434-1-9 (2002).
-
(2002)
Phys. Rev. B
, vol.65
, pp. 1-9
-
-
Fujita, W.1
Awaga, K.2
Matsuzaki, H.3
Okamoto, H.4
-
30
-
-
0042709505
-
Photoinduced phase transition in an organic radical crystal with room-temperature optical and magnetic bistability
-
Matsuzaki, H., Fujita, W., Awaga, K. & Okamoto, H. Photoinduced phase transition in an organic radical crystal with room-temperature optical and magnetic bistability. Phys. Rev. Lett. 91, 017403 (2003).
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 017403
-
-
Matsuzaki, H.1
Fujita, W.2
Awaga, K.3
Okamoto, H.4
-
31
-
-
34547539742
-
Structural study of the thermally induced and photoinduced phase transitions of the l,3,5-trithia-2,4,6-triazapentalenyl (TTTA) radical
-
DOI 10.1021/jp072807k
-
Naumov, P., Hill, J. P., Sakurai, K., Tanaka, M. & Ariga, K. Structural study of the thermally induced and photoinduced phase transitions of the 1,3,5-trithia- 2,4,6-triazapentalenyl (TTTA) radical. J. Phys. Chem. A 111, 6449-6455 (2007). (Pubitemid 47184347)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.28
, pp. 6449-6455
-
-
Naumov, P.1
Hiil, J.P.2
Sakurai, K.3
Tanaka, M.4
Ariga, K.5
-
32
-
-
59249105981
-
Highly efficient photoinduced phase transition in an organic radical crystal via two-photon absorption process
-
Kon, T., Oguri, S., Katayama, I., Kodaira, T. & Takeda, J. Highly efficient photoinduced phase transition in an organic radical crystal via two-photon absorption process. Phys. Rev. B 79, 035106-1-4 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 1-4
-
-
Kon, T.1
Oguri, S.2
Katayama, I.3
Kodaira, T.4
Takeda, J.5
-
33
-
-
70349976945
-
Nonlinear conversion dynamics from self-trapped exciton states to a macroscopic photoinduced phase in strongly correlated organic radical crystals
-
Katayama, I., Kon, T., Mitarai, K. & Takeda, J. Nonlinear conversion dynamics from self-trapped exciton states to a macroscopic photoinduced phase in strongly correlated organic radical crystals. Phys. Rev. B 80, 092103-1-4 (2009).
-
(2009)
Phys. Rev. B
, vol.80
, pp. 1-4
-
-
Katayama, I.1
Kon, T.2
Mitarai, K.3
Takeda, J.4
-
34
-
-
3142526390
-
Pressure effects on magnetic bistability in a heterocyclic thiazyl radical TTTA
-
Tanaka, T., Fujita, W. & Awaga, K. Pressure effects on magnetic bistability in a heterocyclic thiazyl radical TTTA. Chem. Phys. Lett. 393, 150-152 (2004).
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 150-152
-
-
Tanaka, T.1
Fujita, W.2
Awaga, K.3
-
35
-
-
33751098244
-
Relaxation processes from charge-transfer excited states of organic radical 1,3,5-trithia-2,4,6-triazapentalenyl crystals studied by ultrafast luminiscence spectroscopy
-
Takahashi, Y., Suemoto, T., Oguri, S. & Takeda, J. Relaxation processes from charge-transfer excited states of organic radical 1,3,5-trithia-2,4,6-triazapentalenyl crystals studied by ultrafast luminiscence spectroscopy. Phys. Rev. B 74, 193104-1-4 (2006).
-
(2006)
Phys. Rev. B
, vol.74
, pp. 1-4
-
-
Takahashi, Y.1
Suemoto, T.2
Oguri, S.3
Takeda, J.4
-
36
-
-
9444221400
-
Ab initio study on geometrical structures of the TTTA molecular crystal
-
Furuya, M., Kawazoe, Y. & Ohno, K. Ab initio study on geometrical structures of the TTTA molecular crystal. Sci. Tech. Adv. Mater. 5, 689-692 (2004).
-
(2004)
Sci. Tech. Adv. Mater.
, vol.5
, pp. 689-692
-
-
Furuya, M.1
Kawazoe, Y.2
Ohno, K.3
-
37
-
-
33748211136
-
Significant reduction of on-site Coulomb energy U due to shortrange correlation in an organic Mott Insulator
-
Ohno, K. et al. Significant reduction of on-site Coulomb energy U due to shortrange correlation in an organic Mott Insulator. ChemPhysChem 7, 1820-1824 (2006).
-
(2006)
ChemPhysChem
, vol.7
, pp. 1820-1824
-
-
Ohno, K.1
-
38
-
-
78650295329
-
Origin of the magnetic bistability in molecule-based magnets: A first-principles bottomup study of the TTTA crystal
-
Clarke, C. S., Jornet-Somoza, J., Mota, F., Novoa, J. J. & Deumal, M. Origin of the magnetic bistability in molecule-based magnets: a first-principles bottomup study of the TTTA crystal. J. Am. Chem. Soc. 132, 17817-17830 (2010).
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 17817-17830
-
-
Clarke, C.S.1
Jornet-Somoza, J.2
Mota, F.3
Novoa, J.J.4
Deumal, M.5
-
39
-
-
84876733489
-
Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials
-
Domingo, A. et al. Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials. Phys. Chem. Chem. Phys. 15, 6982-6989 (2013).
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 6982-6989
-
-
Domingo, A.1
-
41
-
-
4243606192
-
Unified approach for molecular dynamics and densityfunctional theory
-
Car, R. & Parrinello, M. Unified approach for molecular dynamics and densityfunctional theory. Phys. Rev. Lett. 55, 2471-2474 (1985).
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
42
-
-
34247099426
-
Four-center carbon-carbon bonding
-
Miller, J. S. & Novoa, J. J. Four-center carbon-carbon bonding. Acc. Chem. Res. 40, 189-196 (2007).
-
(2007)
Acc. Chem. Res.
, vol.40
, pp. 189-196
-
-
Miller, J.S.1
Novoa, J.J.2
-
43
-
-
2942583138
-
What is the nature of the long bond in the TCNE22-π-dimer?
-
Jung, Y. & Head-Gordon, M. What is the nature of the long bond in the TCNE22-π-dimer? Phys. Chem. Chem. Phys. 6, 2008-2011 (2004).
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 2008-2011
-
-
Jung, Y.1
Head-Gordon, M.2
-
44
-
-
79960067136
-
Role of multicentered bonding in controlling magnetic interactions in π-stacked bis-dithiazolyl radical
-
Jose, D. & Datta, A. Role of multicentered bonding in controlling magnetic interactions in π-stacked bis-dithiazolyl radical. Cryst. Growth Des. 11, 3137-3140 (2011).
-
(2011)
Cryst. Growth Des.
, vol.11
, pp. 3137-3140
-
-
Jose, D.1
Datta, A.2
-
45
-
-
84863919975
-
Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives
-
Beneberu, H. Z., Tian, Y.-H. & Kertesz, M. Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives. Phys. Chem. Chem. Phys. 14, 10713-10725 (2012).
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 10713-10725
-
-
Beneberu, H.Z.1
Tian, Y.-H.2
Kertesz, M.3
-
46
-
-
78650460393
-
Are short, low-barrier hydrogen bonds unusually strong?
-
Perrin, C. L. Are short, low-barrier hydrogen bonds unusually strong? Acc. Chem. Res. 43, 1550-1557 (2010).
-
(2010)
Acc. Chem. Res.
, vol.43
, pp. 1550-1557
-
-
Perrin, C.L.1
-
47
-
-
80052304945
-
NMR study of conformational exchange and double-well proton potential in intramolecular hydrogen bonds in monoanions of succinic acid and derivatives
-
Guo, J., Tolstoy, P. M., Koeppe, B., Denisov, G. S. & Limbach, H. H. NMR study of conformational exchange and double-well proton potential in intramolecular hydrogen bonds in monoanions of succinic acid and derivatives. J. Phys. Chem. A 115, 9828-9836 (2011).
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 9828-9836
-
-
Guo, J.1
Tolstoy, P.M.2
Koeppe, B.3
Denisov, G.S.4
Limbach, H.H.5
-
48
-
-
84897585186
-
Intermolecular THz vibrations relevant to optically and thermally induced magnetic phase transitions in the strongly correlated organic radical TTTA
-
Kawano, T., Katayama, I., Ohara, J., Ashida, M. & Takeda, J. Intermolecular THz vibrations relevant to optically and thermally induced magnetic phase transitions in the strongly correlated organic radical TTTA. J. Phys. Soc. Jpn 83, 014713-1-6 (2014).
-
(2014)
J. Phys. Soc. Jpn
, vol.83
, pp. 1-6
-
-
Kawano, T.1
Katayama, I.2
Ohara, J.3
Ashida, M.4
Takeda, J.5
-
49
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996). (Pubitemid 126631804)
-
(1996)
Physical Review Letters
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
50
-
-
4944232881
-
Generalized gradient approximation made simple (errata)
-
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple (errata). Phys. Rev. Lett. 78, 1396 (1997).
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 1396
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
51
-
-
20544463457
-
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
-
Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892-7985 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892-7985
-
-
Vanderbilt, D.1
-
52
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
DOI 10.1002/jcc.20495
-
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787-1799 (2006). (Pubitemid 44672561)
-
(2006)
Journal of Computational Chemistry
, vol.27
, Issue.15
, pp. 1787-1799
-
-
Grimme, S.1
-
53
-
-
78049495810
-
Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections
-
Bucko, T., Hafner, J., Lebègue, S. & Ángyán, J. Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections. J. Phys. Chem. A 114, 11814-11824 (2010).
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 11814-11824
-
-
Bucko, T.1
Hafner, J.2
Lebègue, S.3
Ángyán, J.4
-
54
-
-
84904363647
-
-
copyright IBM Corp., 1990-2009; copyright MPI für Festkörperforschung Stuttgart, 1997-2001
-
CPMD v. 3.13.2. copyright IBM Corp., 1990-2009; copyright MPI für Festkörperforschung Stuttgart, 1997-2001. www.cpmd.org.
-
CPMD V. 3.13.2
-
-
-
55
-
-
36449000062
-
Nosé-Hoover chains: The canonical ensemble via continuous dynamics
-
Martyna, G. J., Klein, M. L. & Tuckerman, M. Nosé-Hoover chains: the canonical ensemble via continuous dynamics. J. Chem. Phys. 97, 2635-2643 (1992).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2635-2643
-
-
Martyna, G.J.1
Klein, M.L.2
Tuckerman, M.3
-
56
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
(Quantum ESPRESSO v. 4.2.1)
-
Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502-1-19 (2009) (Quantum ESPRESSO v. 4.2.1).
-
(2009)
J. Phys. Condens. Matter
, vol.21
, pp. 1-19
-
-
Giannozzi, P.1
-
57
-
-
84904354101
-
-
Rigaku Corporation 1999
-
Crystal Clear v. 1.6: Rigaku Corporation 1999.
-
Crystal Clear V. 1.6
-
-
-
61
-
-
84904317246
-
-
(Crystal Structure Analysis Package, Rigaku Corporation (2000-2010), Tokyo, Japan)
-
Crystal Structure v. 4.0 (Crystal Structure Analysis Package, Rigaku Corporation (2000-2010), Tokyo, Japan).
-
Crystal Structure V. 4.0
-
-
-
62
-
-
37549039510
-
-
SHELX97
-
Sheldrick, G. M. SHELX97. Acta Cryst. A64, 112-122 (2008).
-
(2008)
Acta Cryst.
, vol.A64
, pp. 112-122
-
-
Sheldrick, G.M.1
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