-
2
-
-
16944365315
-
Unimolecular electrical rectification in hexadecylquinolinium tricyanoquinodimethanide
-
R.M. Metzger, B. Chen, U. Hopfner, M.V. Lakshmikantham, D. Vuillaume, T. Kawai, X.L. Wu, H. Tachibana, T.V. Hughes, H. Sakurai, J.W. Baldwin, C. Hosch, M.P. Cava, L. Brehmer, C.J. Ashwell: Unimolecular electrical rectification in hexadecylquinolinium tricyanoquinodimethanide, J. Am. Chem. Soc. 119, 10 455 (1997)
-
(1997)
J. Am. Chem. Soc.
, vol.119
-
-
Metzger, R.M.1
Chen, B.2
Hopfner, U.3
Lakshmikantham, M.V.4
Vuillaume, D.5
Kawai, T.6
Wu, X.L.7
Tachibana, H.8
Hughes, T.V.9
Sakurai, H.10
Baldwin, J.W.11
Hosch, C.12
Cava, M.P.13
Brehmer, L.14
Ashwell, C.J.15
-
3
-
-
0031552840
-
Conductance of a molecular junction
-
C. Zhou, M.R. Deshpande, M.A. Reed, L. Jones, J.M. Tour: Conductance of a molecular junction, Appl. Phys. Lett. 71, 611 (1997)
-
(1997)
Appl. Phys. Lett.
, vol.71
, pp. 611
-
-
Zhou, C.1
Deshpande, M.R.2
Reed, M.A.3
Jones, L.4
Tour, J.M.5
-
4
-
-
0004419840
-
Conductance spectra of molecular wires
-
W. Tian, S. Datta, S. Hong, R. Reifenberger, J.I. Henderson, C.P. Kubiak: Conductance spectra of molecular wires, J. Chem. Phys. 109, 2874 (1998)
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 2874
-
-
Tian, W.1
Datta, S.2
Hong, S.3
Reifenberger, R.4
Henderson, J.I.5
Kubiak, C.P.6
-
5
-
-
0033575366
-
Electronically configurable molecular-based logic gates
-
C.P. Collier, E.W. Wong, M. Belohradský, F.M. Raymo, J.F. Stoddart, P.J. Kuekes, R.S. Williams, J.R. Heath: Electronically configurable molecular-based logic gates, Science 285, 391 (1999)
-
(1999)
Science
, vol.285
, pp. 391
-
-
Collier, C.P.1
Wong, E.W.2
Belohradský, M.3
Raymo, F.M.4
Stoddart, J.F.5
Kuekes, P.J.6
Williams, R.S.7
Heath, J.R.8
-
6
-
-
0042322640
-
Measurement of single-molecule resistance by repeated formation of molecular junctions
-
B. Xu, N.J. Tao: Measurement of single-molecule resistance by repeated formation of molecular junctions, Science 301, 1221 (2003)
-
(2003)
Science
, vol.301
, pp. 1221
-
-
Xu, B.1
Tao, N.J.2
-
8
-
-
0038442872
-
Electron transport in molecular wire junctions
-
A. Nitzan, M.A. Ratner: Electron transport in molecular wire junctions, Science 300, 1384 (2003)
-
(2003)
Science
, vol.300
, pp. 1384
-
-
Nitzan, A.1
Ratner, M.A.2
-
9
-
-
4344575410
-
Atomistic theory of transport in organic and inorganic nanostructures
-
A. Pecchia, A. Di Carlo: Atomistic theory of transport in organic and inorganic nanostructures, Rep. Prog. Phys. 67, 1497 (2004)
-
(2004)
Rep. Prog. Phys.
, vol.67
, pp. 1497
-
-
Pecchia, A.1
Di Carlo, A.2
-
10
-
-
0037171088
-
Atomistic simulations of complex materials: Ground-state and excited-state properties
-
T. Frauenheim, G. Seifert, M. Elstner, T. Niehaus, C. Kohler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. Di Carlo, S. Suhai: Atomistic simulations of complex materials: Ground-state and excited-state properties, J. Phys.: Condensed Matter 14, 3015 (2002)
-
(2002)
J. Phys.: Condensed Matter
, vol.14
, pp. 3015
-
-
Frauenheim, T.1
Seifert, G.2
Elstner, M.3
Niehaus, T.4
Kohler, C.5
Amkreutz, M.6
Sternberg, M.7
Hajnal, Z.8
Di Carlo, A.9
Suhai, S.10
-
11
-
-
0000452993
-
Diagram Technique for Nonequilibrium Processes
-
L.V. Keldysh: Diagram Technique for Nonequilibrium Processes, Sov. Phys. JEPT 20, 1018 (1965)
-
(1965)
Sov. Phys. JEPT
, vol.20
, pp. 1018
-
-
Keldysh, L.V.1
-
13
-
-
0022013488
-
LCAO-X alpha calculations of transition metal clusters
-
G. Seifert, H. Eshrig: LCAO-X alpha calculations of transition metal clusters, Phys. Stat. Sol.(b) 127, 573 (1985)
-
(1985)
Phys. Stat. Sol.(b)
, vol.127
, pp. 573
-
-
Seifert, G.1
Eshrig, H.2
-
15
-
-
0007638285
-
Calculations of molecules clusters and solids with a simplified LCAO-LDA scheme quantum chemistry
-
G. Seifert, D. Porezag, T. Frauenheim: Calculations of molecules clusters and solids with a simplified LCAO-LDA scheme quantum chemistry, Int. J.Q. Chem. 98, 185 (1996)
-
(1996)
Int. J.Q. Chem.
, vol.98
, pp. 185
-
-
Seifert, G.1
Porezag, D.2
Frauenheim, T.3
-
16
-
-
1542779956
-
Self-consistent charge density tight-binding method for simulation of complex materials properties
-
M. Elstner, D. Prezag, G. Jugnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, G. Seifer: Self-consistent charge density tight-binding method for simulation of complex materials properties, Phys. Rev. B 58, 7260 (1998)
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7260
-
-
Elstner, M.1
Prezag, D.2
Jugnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, T.6
Suhai, S.7
Seifer, G.8
-
17
-
-
0037116144
-
Electronic structure of overstretched dna
-
P. Maragakis, R.L. Barnett, E. Kaxiras, M. Elstner, T. Frauenheim: Electronic structure of overstretched dna, Phys. Rev. B 66, 241 104 (2002)
-
(2002)
Phys. Rev. B
, vol.66
-
-
Maragakis, P.1
Barnett, R.L.2
Kaxiras, E.3
Elstner, M.4
Frauenheim, T.5
-
18
-
-
24444442070
-
Tight-binding models and density-functional theory
-
W. Foulkes, R. Haydock: Tight-binding models and density-functional theory, Phys. Rev. B 39, 12 520 (1989)
-
(1989)
Phys. Rev. B
, vol.39
-
-
Foulkes, W.1
Haydock, R.2
-
19
-
-
33845426952
-
Two-dimensional quantum mechanical modeling of nanotransistors
-
A. Svizhenko, M.P. Anantram, T.R. Govindan, B. Biegel, R. Venugopal: Two-dimensional quantum mechanical modeling of nanotransistors, J. Appl. Phys. 91, 2343 (2002)
-
(2002)
J. Appl. Phys.
, vol.91
, pp. 2343
-
-
Svizhenko, A.1
Anantram, M.P.2
Govindan, T.R.3
Biegel, B.4
Venugopal, R.5
-
20
-
-
3743054730
-
Quantitative resonant tunneling diode simulation
-
R.C. Bowen, G. Klimeck, R.K. Lake, W.R. Frensley, T. Moise: Quantitative resonant tunneling diode simulation, J. Appl. Phys. 81, 3207 (1997)
-
(1997)
J. Appl. Phys.
, vol.81
, pp. 3207
-
-
Bowen, R.C.1
Klimeck, G.2
Lake, R.K.3
Frensley, W.R.4
Moise, T.5
-
21
-
-
0037171007
-
Tight-binding simulation of current-carrying nanostructures
-
T.N. Todorov: Tight-binding simulation of current-carrying nanostructures, J. Physics: Condens. Matter 14, 3049 (2002)
-
(2002)
J. Physics: Condens. Matter
, vol.14
, pp. 3049
-
-
Todorov, T.N.1
-
22
-
-
0000899530
-
Effective two dimensional hamiltonian at surfaces
-
F. Guinea, C. Tejedor, F. Flores, E. Louis: Effective two dimensional hamiltonian at surfaces, Phys. Rev. B 28, 4397 (1983)
-
(1983)
Phys. Rev. B
, vol.28
, pp. 4397
-
-
Guinea, F.1
Tejedor, C.2
Flores, F.3
Louis, E.4
-
23
-
-
0034161055
-
Current-induced forces in atomic scale conductors
-
T.N. Todorov, J. Hoekstra, A.P. Sutton: Current-induced forces in atomic scale conductors, Phil. Mag. B 80, 421 (2000)
-
(2000)
Phil. Mag. B
, vol.80
, pp. 421
-
-
Todorov, T.N.1
Hoekstra, J.2
Sutton, A.P.3
-
24
-
-
0034291813
-
Nanoscale device simulation: The green's function formalism
-
S. Datta: Nanoscale device simulation: The green's function formalism, Superlattices and Microstructures 28, 253 (2000)
-
(2000)
Superlattices and Microstructures
, vol.28
, pp. 253
-
-
Datta, S.1
-
26
-
-
0000246874
-
Quantum transport: The link between standard approaches in superlattices
-
A. Wacker, A.T. Jauho: Quantum transport: the link between standard approaches in superlattices, Phys. Rev. Lett. 80, 369 (1998)
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 369
-
-
Wacker, A.1
Jauho, A.P.2
-
27
-
-
0037091644
-
Density functional method for nonequilibrium electron transport
-
M. Brandbyge, J.L. Mozos, P. Ordejon, J. Taylor, K. Stokbro: Density functional method for nonequilibrium electron transport, Phys. Rev. B 65, 165 401 (2002)
-
(2002)
Phys. Rev. B
, vol.65
-
-
Brandbyge, M.1
Mozos, J.L.2
Ordejon, P.3
Taylor, J.4
Stokbro, K.5
-
28
-
-
0001415608
-
Direct calculation of the tunneling current
-
C. Caroli, R. Combescot, P. Nozieres, D. Saint-James: Direct calculation of the tunneling current, J. Phys. C: Solid State Phys. 4, 916 (1971)
-
(1971)
J. Phys. C: Solid State Phys.
, vol.4
, pp. 916
-
-
Caroli, C.1
Combescot, R.2
Nozieres, P.3
Saint-James, D.4
-
29
-
-
0037103050
-
First-principles based matrix green's function approach to molecular electronic devices: General formalism
-
Y. Xue, S. Datta, M.A. Ratner: First-principles based matrix green's function approach to molecular electronic devices: General formalism, Chem. Phys. 281, 151 (2002)
-
(2002)
Chem. Phys.
, vol.281
, pp. 151
-
-
Xue, Y.1
Datta, S.2
Ratner, M.A.3
-
30
-
-
0038239565
-
Modulation of the electronic transport properties of carbon nanotubes with adsorbed molecules
-
A. Pecchia, M. Gheorghe, A. Di Carlo, P. Lugli: Modulation of the electronic transport properties of carbon nanotubes with adsorbed molecules, Synt. Met. 138, 89 (2002)
-
(2002)
Synt. Met.
, vol.138
, pp. 89
-
-
Pecchia, A.1
Gheorghe, M.2
Di Carlo, A.3
Lugli, P.4
-
31
-
-
4243720937
-
Ab initio modelling of quantum transport properties of molecular electronic devices
-
J. Taylor, H. Guo, J. Wang: Ab initio modelling of quantum transport properties of molecular electronic devices, Phys. Rev. B 63, 245 407 (2001)
-
(2001)
Phys. Rev. B
, vol.63
-
-
Taylor, J.1
Guo, H.2
Wang, J.3
-
33
-
-
4243224327
-
Self-consistent trajectories for surface scattering via classical-quantal coupling
-
K.J. Schafer, J.D. Garcia, N.H. Kwong: Self-consistent trajectories for surface scattering via classical-quantal coupling, Phys. Rev. B 36, 1872 (1987)
-
(1987)
Phys. Rev. B
, vol.36
, pp. 1872
-
-
Schafer, K.J.1
Garcia, J.D.2
Kwong, N.H.3
-
35
-
-
0002905834
-
The tight-binding bond model
-
A.P. Sutton, M.W. Finnis, D.G. Pettifor, Y. Ohta: The tight-binding bond model, J. Phys. C: Solid State Phys. 21, 35 (1988)
-
(1988)
J. Phys. C: Solid State Phys.
, vol.21
, pp. 35
-
-
Sutton, A.P.1
Finnis, M.W.2
Pettifor, D.G.3
Ohta, Y.4
-
37
-
-
0035806213
-
Molecular random access memory cell
-
M.A. Reed, J. Chen, A.M. Rawlett, D.W. Price, J.M. Tour: Molecular random access memory cell, Appl. Phys. Lett. 78, 3735 (2001)
-
(2001)
Appl. Phys. Lett.
, vol.78
, pp. 3735
-
-
Reed, M.A.1
Chen, J.2
Rawlett, A.M.3
Price, D.W.4
Tour, J.M.5
-
38
-
-
0034607434
-
Theoretical study of a molecular resonant tunneling diode
-
J.M. Seminario, A.G. Zacarias, J.M. Tour: Theoretical study of a molecular resonant tunneling diode, J. Am. Chem. Soc. 122, 3015 (2000)
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 3015
-
-
Seminario, J.M.1
Zacarias, A.G.2
Tour, J.M.3
-
40
-
-
0001146684
-
Calculation of the inelastic scanning tunneling image of acetylene on Cu(100)
-
N. Mingo, K. Makoshi: Calculation of the inelastic scanning tunneling image of acetylene on Cu(100), Phys. Rev. Lett. 84, 3694 (2000)
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 3694
-
-
Mingo, N.1
Makoshi, K.2
-
41
-
-
0001246182
-
First-principles theory of inelastic currents in a scanning tunneling microscope
-
K. Stokbro, B.Y.K. Hu, C. Thirstrup, X.C. Xie: First-principles theory of inelastic currents in a scanning tunneling microscope, Phys. Rev. B 58, 8038 (1998)
-
(1998)
Phys. Rev. B
, vol.58
, pp. 8038
-
-
Stokbro, K.1
Hu, B.Y.K.2
Thirstrup, C.3
Xie, X.C.4
-
42
-
-
16544380332
-
Landauer theory, inelastic scattering, and electron transport in molecular wires
-
E.G. Emberly, G. Kirczenow: Landauer theory, inelastic scattering, and electron transport in molecular wires, Phys. Rev. B 61, 5740 (2000)
-
(2000)
Phys. Rev. B
, vol.61
, pp. 5740
-
-
Emberly, E.G.1
Kirczenow, G.2
-
43
-
-
0037102987
-
Coherent electron injection and transport in molecular wires: Inelastic tunneling and electron-phonon interactions
-
H. Ness, A.J. Fisher: Coherent electron injection and transport in molecular wires: Inelastic tunneling and electron-phonon interactions, Chem. Phys. 281, 279 (2002)
-
(2002)
Chem. Phys.
, vol.281
, pp. 279
-
-
Ness, H.1
Fisher, A.J.2
-
44
-
-
33748995037
-
Photon-phonon-assisted tunneling through a single molecule quantum dot
-
B. Dong, H.L. Cui, X.L. Lei: Photon-phonon-assisted tunneling through a single molecule quantum dot, Phys. Rev. B 68, 205 315 (2004)
-
(2004)
Phys. Rev. B
, vol.68
-
-
Dong, B.1
Cui, H.L.2
Lei, X.L.3
-
45
-
-
4644293963
-
On the line widths of vibrational features in inelastic electron tunneling spectroscopy
-
M. Galperin, M. Ratner, A. Nitzan: On the line widths of vibrational features in inelastic electron tunneling spectroscopy, Nano Lett. 4, 1605 (2004)
-
(2004)
Nano Lett.
, vol.4
, pp. 1605
-
-
Galperin, M.1
Ratner, M.2
Nitzan, A.3
-
46
-
-
0035107706
-
N-alkyl thiol head-group interactions with the au(111) surface
-
Y. Yourdshahyan, H.K. Zhang, A.M. Rappe: N-alkyl thiol head-group interactions with the au(111) surface, Phys. Rev. B 63, 081 405R (2001)
-
(2001)
Phys. Rev. B
, vol.63
-
-
Yourdshahyan, Y.1
Zhang, H.K.2
Rappe, A.M.3
-
47
-
-
0037039490
-
A density functional theory study of the adsorption of sulfur, marcapto, and methylthiolate on Au(111)
-
J. Gottshlck, B. Hammer: A density functional theory study of the adsorption of sulfur, marcapto, and methylthiolate on Au(111), J. Chem. Phys. 116, 784 (2002)
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 784
-
-
Gottshlck, J.1
Hammer, B.2
-
48
-
-
2342453768
-
Inelastic electron tunneling spectroscopy of an alkanedithiol self-assembled monolayer
-
W. Wang, T. Lee, I. Kretzschmar, M. Reed: Inelastic electron tunneling spectroscopy of an alkanedithiol self-assembled monolayer, Nano Lett. 4, 643 (2004)
-
(2004)
Nano Lett.
, vol.4
, pp. 643
-
-
Wang, W.1
Lee, T.2
Kretzschmar, I.3
Reed, M.4
-
49
-
-
51149210200
-
The density functional formalism, its applications and prospects
-
R.O. Jones, O. Gunnarsson: The density functional formalism, its applications and prospects, Rev. Mod. Phys. 61, 689 (1989)
-
(1989)
Rev. Mod. Phys.
, vol.61
, pp. 689
-
-
Jones, R.O.1
Gunnarsson, O.2
-
51
-
-
0036057017
-
Electronic excitations: Density-functional versus many-body green's function approaches
-
G. Onida, L. Reining, A. Rubio: Electronic excitations: density-functional versus many-body green's function approaches, Rev. Mod. Phys. 74, 601 (2002)
-
(2002)
Rev. Mod. Phys.
, vol.74
, pp. 601
-
-
Onida, G.1
Reining, L.2
Rubio, A.3
-
52
-
-
0000724274
-
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
-
C.O. Almbladh, U. von Barth: Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues, Phys. Rev. B 31, 3231 (1985)
-
(1985)
Phys. Rev. B
, vol.31
, pp. 3231
-
-
Almbladh, C.O.1
von Barth, U.2
-
53
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
J.P. Perdew: Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B 33, 8822 (1986)
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
54
-
-
0345491105
-
Development of the colle-salvetti correlation energy formula into a functional of the electron density
-
C. Lee, W. Yang, R.G. Parr: Development of the colle-salvetti correlation energy formula into a functional of the electron density, Phys. Rev. B 37, 785 (1987)
-
(1987)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
55
-
-
0000189651
-
Density-functional thermochemistry. The role of exact exchange
-
A.D. Becke: Density-functional thermochemistry. the role of exact exchange, J. Chem. Phys. 98, 5648 (1993)
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
56
-
-
4344685335
-
Correlated electron transport in molecular electronics
-
P. Delaney, J.C. Greer: Correlated electron transport in molecular electronics, Phys. Rev. Lett. 93, 036 805 (2004)
-
(2004)
Phys. Rev. Lett.
, vol.93
-
-
Delaney, P.1
Greer, J.C.2
-
57
-
-
36149016819
-
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
-
L. Hedin: New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, Phys. Rev. 139, A796 (1965)
-
(1965)
Phys. Rev.
, vol.139
-
-
Hedin, L.1
-
58
-
-
33748988405
-
Quasiparticle energies for large molecules: A tight-binding gw approach
-
To appear on Phys. Rev. B pp. cond-mat/0411 024
-
T.A. Niehaus, M. Rohlfing, F. Della Sala, A. Di Carlo, T. Frauenheim: Quasiparticle energies for large molecules: A tight-binding gw approach, To appear on Phys. Rev. B pp. cond-mat/0411 024 (2004)
-
(2004)
-
-
Niehaus, T.A.1
Rohlfing, M.2
Della Sala, F.3
Di Carlo, A.4
Frauenheim, T.5
-
59
-
-
0041837570
-
Current-density functional theory of the response of solids
-
N.T. Maitra, I. Souza, K. Burke: Current-density functional theory of the response of solids, Phys. Rev. B 68, 045 109 (2003)
-
(2003)
Phys. Rev. B
, vol.68
-
-
Maitra, N.T.1
Souza, I.2
Burke, K.3
-
60
-
-
0842278601
-
Role of thermal vibrations in molecular wire conduction
-
A. Pecchia, M. Gheorghe, A. Di Carlo, P. Lugli, T. Niehaus, R. Sholz: Role of thermal vibrations in molecular wire conduction, Phys. Rev. B 68, 235 321 (2003)
-
(2003)
Phys. Rev. B
, vol.68
-
-
Pecchia, A.1
Gheorghe, M.2
Di Carlo, A.3
Lugli, P.4
Niehaus, T.5
Sholz, R.6
|