-
1
-
-
0037375314
-
-
references therein. PRPLCM 0370-1573 10.1016/S0370-1573(02)00633-6
-
N. Agraït, A. L. Yeyati, and J. M. v. Ruitenbeek, Phys. Rep. 377, 81 (2003), and references therein. PRPLCM 0370-1573 10.1016/S0370-1573(02)00633-6
-
(2003)
Phys. Rep.
, vol.377
, pp. 81
-
-
Agraït, N.1
Yeyati, A.L.2
Ruitenbeek, J.M.V.3
-
2
-
-
85020764528
-
-
Nanoscience and Nanotechnology (World Scientific, Singapore).
-
J. C. Cuevas and E. Scheer, Molecular Electronics, Nanoscience and Nanotechnology (World Scientific, Singapore, 2010).
-
(2010)
Molecular Electronics
-
-
Cuevas, J.C.1
Scheer, E.2
-
3
-
-
0035449733
-
Charge transfer and band lineup in molecular electronic devices: A chemical and numerical interpretation
-
DOI 10.1063/1.1391253
-
Y. Xue, S. Datta, and M. A. Ratner, J. Chem. Phys. 115, 4292 (2001). JCPSA6 0021-9606 10.1063/1.1391253 (Pubitemid 32841428)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.9
, pp. 4292-4299
-
-
Xue, Y.1
Datta, S.2
Ratner, M.A.3
-
4
-
-
0000512336
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.63.121104
-
J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 121104 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.63.121104
-
(2001)
Phys. Rev. B
, vol.63
, pp. 121104
-
-
Taylor, J.1
Guo, H.2
Wang, J.3
-
5
-
-
0035884107
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.64.115411
-
J. J. Palacios, A. J. Pérez-Jiménez, E. Louis, and J. A. Vergés, Phys. Rev. B 64, 115411 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.64.115411
-
(2001)
Phys. Rev. B
, vol.64
, pp. 115411
-
-
Palacios, J.J.1
Pérez-Jiménez, A.J.2
Louis, E.3
Vergés, J.A.4
-
6
-
-
0035356465
-
Electronic transport through C60 molecules
-
DOI 10.1088/0957-4484/12/2/318, PII S0957448401213233
-
J. J. Palacios, A. J. Pérez-Jiménez, E. Louis, and J. A. Vergés, Nanotechnology 12, 160 (2001). NNOTER 0957-4484 10.1088/0957-4484/12/2/318 (Pubitemid 32877814)
-
(2001)
Nanotechnology
, vol.12
, Issue.2
, pp. 160-163
-
-
Palacios, J.J.1
Perez-Jimenez, A.J.2
Louis, E.3
Verges, J.A.4
-
8
-
-
79956335291
-
-
SCIEAS 0036-8075 10.1126/science.1202204
-
K. J. Franke, G. Schulze, and J. I. Pascual, Science 332, 940 (2011). SCIEAS 0036-8075 10.1126/science.1202204
-
(2011)
Science
, vol.332
, pp. 940
-
-
Franke, K.J.1
Schulze, G.2
Pascual, J.I.3
-
9
-
-
84866999750
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.109.147202
-
A. Strózecka, M. Soriano, J. I. Pascual, and J. J. Palacios, Phys. Rev. Lett. 109, 147202 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.147202
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 147202
-
-
Strózecka, A.1
Soriano, M.2
Pascual, J.I.3
Palacios, J.J.4
-
10
-
-
84886645355
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.88.134417
-
D. Jacob, M. Soriano, and J. J. Palacios, Phys. Rev. B 88, 134417 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.134417
-
(2013)
Phys. Rev. B
, vol.88
, pp. 134417
-
-
Jacob, D.1
Soriano, M.2
Palacios, J.J.3
-
11
-
-
0037171091
-
The SIESTA method for ab initio order-N materials simulation
-
DOI 10.1088/0953-8984/14/11/302, PII S0953898402307379
-
J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002), JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 (Pubitemid 34288362)
-
(2002)
Journal of Physics Condensed Matter
, vol.14
, Issue.11
, pp. 2745-2779
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
Garcia, A.4
Junquera, J.5
Ordejon, P.6
Sanchez-Portal, D.7
-
12
-
-
84940219508
-
-
Gaussian 09 Revision A.1, gaussian Inc. Wallingford CT.
-
M. J. Frisch, Gaussian 09 Revision A.1, gaussian Inc. Wallingford CT, 2009, http://www.gaussian.com/g-prod/g09.htm.
-
(2009)
-
-
Frisch, M.J.1
-
13
-
-
28844456517
-
Self-interaction errors in density-functional calculations of electronic transport
-
DOI 10.1103/PhysRevLett.95.146402, 146402
-
C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. 95, 146402 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.95.146402 (Pubitemid 41777596)
-
(2005)
Physical Review Letters
, vol.95
, Issue.14
, pp. 1-4
-
-
Toher, C.1
Filippetti, A.2
Sanvito, S.3
Burke, K.4
-
15
-
-
41549085996
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.155402
-
C. Toher and S. Sanvito, Phys. Rev. B 77, 155402 (2008), PRBMDO 1098-0121 10.1103/PhysRevB.77.155402
-
(2008)
Phys. Rev. B
, vol.77
, pp. 155402
-
-
Toher, C.1
Sanvito, S.2
-
16
-
-
77953593444
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.245427
-
J. M. Garcia-Lastra, C. Rostgaard, A. Rubio, and K. S. Thygesen, Phys. Rev. B 80, 245427 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.245427
-
(2009)
Phys. Rev. B
, vol.80
, pp. 245427
-
-
Garcia-Lastra, J.M.1
Rostgaard, C.2
Rubio, A.3
Thygesen, K.S.4
-
17
-
-
33751318708
-
Renormalization of molecular electronic levels at metal-molecule interfaces
-
DOI 10.1103/PhysRevLett.97.216405
-
J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. 97, 216405 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 (Pubitemid 44808142)
-
(2006)
Physical Review Letters
, vol.97
, Issue.21
, pp. 216405
-
-
Neaton, J.B.1
Hybertsen, M.S.2
Louie, S.G.3
-
18
-
-
84940230638
-
-
ant.g software package
-
J. J. Palacios, D. Jacob, and M. Soriano, ant.g software package, http://www.dfa.ua.es/en/invest/condens/Alacant
-
-
-
Palacios, J.J.1
Jacob, D.2
Soriano, M.3
-
19
-
-
79551589633
-
-
JCPSA6 0021-9606 10.1063/1.3526044
-
D. Jacob and J. J. Palacios, J. Chem. Phys. 134, 044118 (2011). JCPSA6 0021-9606 10.1063/1.3526044
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 044118
-
-
Jacob, D.1
Palacios, J.J.2
-
20
-
-
0001587957
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.61.10040
-
G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter, and M. Parrinello, Phys. Rev. B 61, 10040 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.61.10040
-
(2000)
Phys. Rev. B
, vol.61
, pp. 10040
-
-
Berghold, G.1
Mundy, C.J.2
Romero, A.H.3
Hutter, J.4
Parrinello, M.5
-
21
-
-
40849104936
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.085122
-
T. Miyake and F. Aryasetiawan, Phys. Rev. B 77, 085122 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.085122
-
(2008)
Phys. Rev. B
, vol.77
, pp. 085122
-
-
Miyake, T.1
Aryasetiawan, F.2
-
22
-
-
4243690324
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.12847
-
N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). PRBMDO 0163-1829 10.1103/PhysRevB.56.12847
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12847
-
-
Marzari, N.1
Vanderbilt, D.2
-
23
-
-
1442263798
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.69.035108
-
A. Calzolari, N. Marzari, I. Souza, and M. Buongiorno Nardelli, Phys. Rev. B 69, 035108 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.69.035108
-
(2004)
Phys. Rev. B
, vol.69
, pp. 035108
-
-
Calzolari, A.1
Marzari, N.2
Souza, I.3
Buongiorno Nardelli, M.4
-
24
-
-
84868266954
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.84.1419
-
N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Rev. Mod. Phys. 84, 1419 (2012). RMPHAT 0034-6861 10.1103/RevModPhys.84.1419
-
(2012)
Rev. Mod. Phys.
, vol.84
, pp. 1419
-
-
Marzari, N.1
Mostofi, A.A.2
Yates, J.R.3
Souza, I.4
Vanderbilt, D.5
-
25
-
-
77957205771
-
-
JCOMEL 0953-8984 10.1088/0953-8984/22/38/385601
-
R. Korytár, M. Pruneda, J. Junquera, P. Ordejón, and N. Lorente, J. Phys.: Condens. Matter 22, 385601 (2010). JCOMEL 0953-8984 10.1088/0953-8984/22/38/385601
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 385601
-
-
Korytár, R.1
Pruneda, M.2
Junquera, J.3
Ordejón, P.4
Lorente, N.5
-
27
-
-
84884507669
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.88.085404
-
D. A. Ryndyk, A. Donarini, M. Grifoni, and K. Richter, Phys. Rev. B 88, 085404 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.085404
-
(2013)
Phys. Rev. B
, vol.88
, pp. 085404
-
-
Ryndyk, D.A.1
Donarini, A.2
Grifoni, M.3
Richter, K.4
-
30
-
-
4243072904
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512
-
P. H. Dederichs, S. Blugel, R. Zeller, and H. Akai, Phys. Rev. Lett. 53, 2512 (1984). PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512
-
(1984)
Phys. Rev. Lett.
, vol.53
, pp. 2512
-
-
Dederichs, P.H.1
Blugel, S.2
Zeller, R.3
Akai, H.4
-
31
-
-
33947241755
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.75.115409
-
J. Behler, B. Delley, K. Reuter, and M. Scheffler, Phys. Rev. B 75, 115409 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75.115409
-
(2007)
Phys. Rev. B
, vol.75
, pp. 115409
-
-
Behler, J.1
Delley, B.2
Reuter, K.3
Scheffler, M.4
-
34
-
-
84903362709
-
-
JCPSA6 0021-9606 10.1063/1.4821176
-
M. G. Reuter and R. J. Harrison, J. Chem. Phys. 139, 114104 (2013). JCPSA6 0021-9606 10.1063/1.4821176
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 114104
-
-
Reuter, M.G.1
Harrison, R.J.2
-
35
-
-
78649745585
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.195115
-
D. Jacob, K. Haule, and G. Kotliar, Phys. Rev. B 82, 195115 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.195115
-
(2010)
Phys. Rev. B
, vol.82
, pp. 195115
-
-
Jacob, D.1
Haule, K.2
Kotliar, G.3
-
36
-
-
0000707810
-
-
JCPSA6 0021-9606 10.1063/1.471690
-
S. Priyadarshy, S. S. Skourtis, S. M. Risser, and D. N. Beratan, J. Chem. Phys. 104, 9473 (1996). JCPSA6 0021-9606 10.1063/1.471690
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 9473
-
-
Priyadarshy, S.1
Skourtis, S.S.2
Risser, S.M.3
Beratan, D.N.4
-
37
-
-
33744599281
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.43.5770
-
E. Artacho and L. Milans del Bosch, Phys. Rev. A 43, 5770 (1991). PLRAAN 1050-2947 10.1103/PhysRevA.43.5770
-
(1991)
Phys. Rev. A
, vol.43
, pp. 5770
-
-
Artacho, E.1
Milans Del Bosch, L.2
-
39
-
-
79961217437
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.245124
-
D. D. O'Regan, M. C. Payne, and A. A. Mostofi, Phys. Rev. B 83, 245124 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.245124
-
(2011)
Phys. Rev. B
, vol.83
, pp. 245124
-
-
O'Regan, D.D.1
Payne, M.C.2
Mostofi, A.A.3
-
40
-
-
84947145047
-
-
MPCPCO 0305-0041 10.1017/S0305004100030401
-
R. Penrose, Math. Proc. Cambridge Philos. Soc. 51, 406 (1955). MPCPCO 0305-0041 10.1017/S0305004100030401
-
(1955)
Math. Proc. Cambridge Philos. Soc.
, vol.51
, pp. 406
-
-
Penrose, R.1
-
42
-
-
0043049887
-
-
JCPSA6 0021-9606 10.1063/1.454033
-
A. D. Becke, J. Chem. Phys. 88, 2547 (1988). JCPSA6 0021-9606 10.1063/1.454033
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 2547
-
-
Becke, A.D.1
-
43
-
-
0346341238
-
-
JCCHDD 0192-8651 10.1002/jcc.10351
-
C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 25, 189 (2004). JCCHDD 0192-8651 10.1002/jcc.10351
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 189
-
-
Fonseca Guerra, C.1
Handgraaf, J.-W.2
Baerends, E.J.3
Bickelhaupt, F.M.4
-
45
-
-
1542451966
-
-
JCPSA6 0021-9606 10.1063/1.448263
-
L. Pacios and P. Christiansen, J. Chem. Phys. 82, 2664 (1985). JCPSA6 0021-9606 10.1063/1.448263
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 2664
-
-
Pacios, L.1
Christiansen, P.2
-
46
-
-
4243553426
-
-
0556-2791 10.1103/PhysRevA.38.3098
-
A. D. Becke, Phys. Rev. A 38, 3098 (1988). 0556-2791 10.1103/PhysRevA.38. 3098
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
|