-
1
-
-
3142722173
-
Limits to binary logic switch scaling-a Gedanken model
-
Zhirnov V V, Cavin R K and Hutchby J A 2003 Limits to binary logic switch scaling-a Gedanken model Proc. IEEE 11 1934-9
-
(2003)
Proc. IEEE
, vol.11
, pp. 1934-1939
-
-
Zhirnov, V.V.1
Cavin, R.K.2
Hutchby, J.A.3
-
2
-
-
0038416260
-
Limits of integrated-circuit manufacturing
-
Doering R and Nishi Y 2001 Limits of integrated-circuit manufacturing Proc. IEEE 89 375-93
-
(2001)
Proc. IEEE
, vol.89
, Issue.3
, pp. 375-393
-
-
Doering, R.1
Nishi, Y.2
-
4
-
-
26444442487
-
Scenarios for molecular-level signal processing
-
Seminario J M, Yan L and Ma Y 2005 Scenarios for molecular-level signal processing Proc. IEEE 93 1753-64
-
(2005)
Proc. IEEE
, vol.93
, Issue.10
, pp. 1753-1764
-
-
Seminario, J.M.1
Yan, L.2
Ma, Y.3
-
5
-
-
33244494234
-
Molecular engineering and measurements to test hypothesized mechanisms in single molecule conductance switching
-
Moore A M, Dameron A A, Mantooth B A, Smith R K, Fuchs D J, Ciszek J W, Maya F, Yao Y, Tour J M and Weiss P S 2006 Molecular engineering and measurements to test hypothesized mechanisms in single molecule conductance switching J. Am. Chem. Soc. 128 1959-67
-
(2006)
J. Am. Chem. Soc.
, vol.128
, Issue.6
, pp. 1959-1967
-
-
Moore, A.M.1
Dameron, A.A.2
Mantooth, B.A.3
Smith, R.K.4
Fuchs, D.J.5
Ciszek, J.W.6
Maya, F.7
Yao, Y.8
Tour, J.M.9
Weiss, P.S.10
-
6
-
-
0032569172
-
Molecular scale electronics: A synthetic/computational approach to digital computing
-
Tour J M, Kozaki M and Seminario J M 1998 Molecular scale electronics: a synthetic/computational approach to digital computing J. Am. Chem. Soc. 120 8486-93
-
(1998)
J. Am. Chem. Soc.
, vol.120
, Issue.33
, pp. 8486-8493
-
-
Tour, J.M.1
Kozaki, M.2
Seminario, J.M.3
-
7
-
-
33845738315
-
The nanocell: A chemically assembled molecular electronic circuit
-
Seminario J M, Ma Y and Tarigopula V 2006 The nanocell: a chemically assembled molecular electronic circuit IEEE Sensors 6 1614-26
-
(2006)
IEEE Sensors
, vol.6
, Issue.6
, pp. 1614-1626
-
-
Seminario, J.M.1
Ma, Y.2
Tarigopula, V.3
-
8
-
-
13144295044
-
Molecular electronics: Approaching reality
-
Seminario J M 2005 Molecular electronics: approaching reality Nat. Mater. 4 111-3
-
(2005)
Nat. Mater.
, vol.4
, pp. 111-113
-
-
Seminario, J.M.1
-
9
-
-
2342661368
-
An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices
-
Seminario J M, Cordova L E and Derosa P A 2003 An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices Proc. IEEE 91 1958-75
-
(2003)
Proc. IEEE
, vol.91
, Issue.11
, pp. 1958-1975
-
-
Seminario, J.M.1
Cordova, L.E.2
Derosa, P.A.3
-
10
-
-
0032569172
-
Molecular scale electronics: A synthetic/computational approach to digital computing
-
Tour J M, Kosaki M and Seminario J M 1998 Molecular scale electronics: a synthetic/computational approach to digital computing J. Am. Chem. Soc. 120 8486-93
-
(1998)
J. Am. Chem. Soc.
, vol.120
, Issue.33
, pp. 8486-8493
-
-
Tour, J.M.1
Kosaki, M.2
Seminario, J.M.3
-
11
-
-
0031871786
-
Ab initio methods for the study of molecular systems for nanometer technology: Toward the first-principles design of molecular computers
-
Seminario J M and Tour J M 1998 Ab initio methods for the study of molecular systems for nanometer technology: toward the first-principles design of molecular computers Mol. Electron. Sci. Technol. 852 68-94
-
(1998)
Mol. Electron. Sci. Technol.
, vol.852
, pp. 68-94
-
-
Seminario, J.M.1
Tour, J.M.2
-
12
-
-
33846276210
-
Cascade configuration of logical gates processing information encoded in molecular potentials
-
Seminario J M and Yan L 2007 Cascade configuration of logical gates processing information encoded in molecular potentials Int. J. Quantum Chem. 107 754-61
-
(2007)
Int. J. Quantum Chem.
, vol.107
, Issue.3
, pp. 754-761
-
-
Seminario, J.M.1
Yan, L.2
-
13
-
-
33646271135
-
Moletronics modeling towards molecular potentials
-
Yan L and Seminario J M 2006 Moletronics modeling towards molecular potentials Int. J. Quantum Chem. 106 1964-9
-
(2006)
Int. J. Quantum Chem.
, vol.106
, Issue.8
, pp. 1964-1969
-
-
Yan, L.1
Seminario, J.M.2
-
14
-
-
33751307853
-
Molecular electrostatic potential devices on graphite and silicon surfaces
-
Rangel N L and Seminario J M 2006 Molecular electrostatic potential devices on graphite and silicon surfaces J. Phys. Chem. A 110 12298-302
-
(2006)
J. Phys. Chem.
, vol.110
, Issue.44
, pp. 12298-12302
-
-
Rangel, N.L.1
Seminario, J.M.2
-
15
-
-
0033584805
-
Large on-off ratios and negative differential resistance in a molecular electronic device
-
Chen J, Reed M A, Rawlett A M and Tour J M 1999 Large on-off ratios and negative differential resistance in a molecular electronic device Science 286 1550-2
-
(1999)
Science
, vol.286
, Issue.5444
, pp. 1550-1552
-
-
Chen, J.1
Reed, M.A.2
Rawlett, A.M.3
Tour, J.M.4
-
16
-
-
2942752195
-
Negative differential resistance in metallic and semiconducting clusters
-
Seminario J M, Araujo R and Yan L 2004 Negative differential resistance in metallic and semiconducting clusters J. Phys. Chem. B 108 6915-8
-
(2004)
J. Phys. Chem.
, vol.108
, Issue.22
, pp. 6915-6918
-
-
Seminario, J.M.1
Araujo, R.2
Yan, L.3
-
17
-
-
33846000677
-
Electron transport characteristics of nano-Au-Si interfaces
-
Yan L and Seminario J M 2007 Electron transport characteristics of nano-Au-Si interfaces Int. J. Quantum Chem. 107 440-50
-
(2007)
Int. J. Quantum Chem.
, vol.107
, Issue.2
, pp. 440-450
-
-
Yan, L.1
Seminario, J.M.2
-
18
-
-
33847183876
-
Field induced conformational changes in bimetallic oligoaniline junctions
-
Sotelo J A, Yan L, Wang M and Seminario J M 2007 Field induced conformational changes in bimetallic oligoaniline junctions Phys. Rev. A 75 022511
-
(2007)
Phys. Rev.
, vol.75
, pp. 022511
-
-
Sotelo, J.A.1
Yan, L.2
Wang, M.3
Seminario, J.M.4
-
19
-
-
23844510890
-
Electronic structure and electron transport characteristics of a cobalt complex
-
Yan L and Seminario J M 2005 Electronic structure and electron transport characteristics of a cobalt complex J. Phys. Chem. A 109 6628-33
-
(2005)
J. Phys. Chem.
, vol.109
, Issue.30
, pp. 6628-6633
-
-
Yan, L.1
Seminario, J.M.2
-
20
-
-
2942752195
-
Negative differential resistance in metallic and semiconducting clusters
-
Seminario J M, Araujo R A and Yan L 2004 Negative differential resistance in metallic and semiconducting clusters J. Phys. Chem. B 108 6915-8
-
(2004)
J. Phys. Chem.
, vol.108
, Issue.22
, pp. 6915-6918
-
-
Seminario, J.M.1
Araujo, R.A.2
Yan, L.3
-
22
-
-
0034607434
-
Theoretical study of a molecular resonant tunneling diode
-
Seminario J M, Zacarias A G and Tour J M 2000 Theoretical study of a molecular resonant tunneling diode J. Am. Chem. Soc. 122 3015-20
-
(2000)
J. Am. Chem. Soc.
, vol.122
, Issue.13
, pp. 3015-3020
-
-
Seminario, J.M.1
Zacarias, A.G.2
Tour, J.M.3
-
23
-
-
30644463970
-
Reversible bistable switching in nanoscale thiol-substituted oligoaniline molecular junctions
-
Cai L, Cabassi M A, Yoon D H, Cabarcos O M, McGuiness C L, Flatt A K, Allara D L, Tour J M and Mayer T S 2005 Reversible bistable switching in nanoscale thiol-substituted oligoaniline molecular junctions Nano Lett. 5 2365-72
-
(2005)
Nano Lett.
, vol.5
, Issue.12
, pp. 2365-2372
-
-
Cai, L.1
Cabassi, M.A.2
Yoon, D.H.3
Cabarcos, O.M.4
McGuiness, C.L.5
Flatt, A.K.6
Allara, D.L.7
Tour, J.M.8
Mayer, T.S.9
-
24
-
-
1242352420
-
Mechanism for bistability in organic memory elements
-
Bozano L D, Kean B W, Deline V R, Salem J R and Scott J C 2004 Mechanism for bistability in organic memory elements Appl. Phys. Lett. 84 607-9
-
(2004)
Appl. Phys. Lett.
, vol.84
, Issue.4
, pp. 607-609
-
-
Bozano, L.D.1
Kean, B.W.2
Deline, V.R.3
Salem, J.R.4
Scott, J.C.5
-
25
-
-
33847183876
-
Field induced conformational changes in bimetallic oligoaniline junctions
-
Sotelo J C, Yan L, Wang M and Seminario J M 2007 Field induced conformational changes in bimetallic oligoaniline junctions Phys. Rev. B 75 022511
-
(2007)
Phys. Rev.
, vol.75
, Issue.2
, pp. 022511
-
-
Sotelo, J.C.1
Yan, L.2
Wang, M.3
Seminario, J.M.4
-
26
-
-
26844576397
-
Memory effect and negative differential resistance by electrode-induced two-dimensional single-electron tunneling in molecular and organic electronic devices
-
Tang W, Shi H Z, Xu G, Ong B S, Popovic Z, Deng J C, Zhao J and Rao G H 2005 Memory effect and negative differential resistance by electrode-induced two-dimensional single-electron tunneling in molecular and organic electronic devices Adv. Mater. 17 2307-11
-
(2005)
Adv. Mater.
, vol.17
, Issue.19
, pp. 2307-2311
-
-
Tang, W.1
Shi, H.Z.2
Xu, G.3
Ong, B.S.4
Popovic, Z.5
Deng, J.C.6
Zhao, J.7
Rao, G.H.8
-
27
-
-
0035802935
-
Synthesis and preliminary testing of molecular wires and devices
-
Tour J M et al 2001 Synthesis and preliminary testing of molecular wires and devices Chem. Eur. J. 7 5118-34
-
(2001)
Chem. Eur. J.
, vol.7
, Issue.23
, pp. 5118-5134
-
-
Tour, J.M.1
Al, E.2
-
28
-
-
0037426872
-
Molecular wire junctions: Tuning the conductance
-
Mujica V, Nitzan A, Datta S, Ratner M A and Kubiak C P 2003 Molecular wire junctions: tuning the conductance J. Phys. Chem. B 107 91-5
-
(2003)
J. Phys. Chem.
, vol.107
, Issue.1
, pp. 91-95
-
-
Mujica, V.1
Nitzan, A.2
Datta, S.3
Ratner, M.A.4
Kubiak, C.P.5
-
30
-
-
17644366835
-
Ab initio analysis of electron currents in thioalkanes
-
Seminario J M and Yan L 2005 Ab initio analysis of electron currents in thioalkanes Int. J. Quantum Chem. 102 711-23
-
(2005)
Int. J. Quantum Chem.
, vol.102
, Issue.5
, pp. 711-723
-
-
Seminario, J.M.1
Yan, L.2
-
31
-
-
10044243929
-
Nanometer-size conducting and insulating molecular devices
-
Seminario J M, De La Cruz C, Derosa P A and Yan L 2004 Nanometer-size conducting and insulating molecular devices J. Phys. Chem. B 108 17879-85
-
(2004)
J. Phys. Chem.
, vol.108
, Issue.46
, pp. 17879-17885
-
-
Seminario, J.M.1
De La Cruz, C.2
Derosa, P.A.3
Yan, L.4
-
32
-
-
3142686789
-
Comparison of electronic transport characterization methods for alkanethiol self-assembled monolayers
-
Lee T, Wang W, Klemic J F, Zhang J J, Su J and Reed M A 2004 Comparison of electronic transport characterization methods for alkanethiol self-assembled monolayers J. Phys. Chem. B 108 8742-50
-
(2004)
J. Phys. Chem.
, vol.108
, Issue.25
, pp. 8742-8750
-
-
Lee, T.1
Wang, W.2
Klemic, J.F.3
Zhang, J.J.4
Su, J.5
Reed, M.A.6
-
33
-
-
17644366835
-
Ab initio analysis of electron currents in thioalkanes
-
Seminario J M and Yan L 2005 Ab initio analysis of electron currents in thioalkanes Int. J. Quant. Chem. 102 711-23
-
(2005)
Int. J. Quant. Chem.
, vol.102
, Issue.5
, pp. 711-723
-
-
Seminario, J.M.1
Yan, L.2
-
34
-
-
8444235418
-
Electrical measurements in molecular electronics
-
James D K and Tour J M 2004 Electrical measurements in molecular electronics Chem. Mater. 16 4423-35
-
(2004)
Chem. Mater.
, vol.16
, Issue.23
, pp. 4423-4435
-
-
James, D.K.1
Tour, J.M.2
-
38
-
-
18744378855
-
Chemical theory and computation special feature: Ab initio quantum chemistry: Methodology and applications
-
Friesner R A 2005 Chemical theory and computation special feature: ab initio quantum chemistry: methodology and applications Proc. Natl Acad. Sci. USA 102 6648-53
-
(2005)
Proc. Natl Acad. Sci. USA
, vol.102
, Issue.19
, pp. 6648-6653
-
-
Friesner, R.A.1
-
39
-
-
0035135946
-
Electron transport through single molecules: Scattering treatment using density functional and green function theories
-
Derosa P A and Seminario J M 2001 Electron transport through single molecules: scattering treatment using density functional and green function theories J. Phys. Chem. B 105 471-81
-
(2001)
J. Phys. Chem.
, vol.105
, Issue.2
, pp. 471-481
-
-
Derosa, P.A.1
Seminario, J.M.2
-
42
-
-
33646727851
-
Scanning tunneling microscopy manipulation of complex organic molecules on solid surfaces
-
Otero R, Rosei F and Besenbacher F 2006 Scanning tunneling microscopy manipulation of complex organic molecules on solid surfaces Annu. Rev. Phys. Chem. 57 497-525
-
(2006)
Annu. Rev. Phys. Chem.
, vol.57
, Issue.1
, pp. 497-525
-
-
Otero, R.1
Rosei, F.2
Besenbacher, F.3
-
43
-
-
33947272067
-
Electron transport in molecular junctions
-
Tao N J 2006 Electron transport in molecular junctions Nature Nanotech. 1 173-81
-
(2006)
Nature Nanotech.
, vol.1
, Issue.3
, pp. 173-181
-
-
Tao, N.J.1
-
44
-
-
34250009816
-
Measurement of single-molecule conductance
-
Chen F, Hihath J, Huang Z, Li X and Tao N J 2007 Measurement of single-molecule conductance Annu. Rev. Phys. Chem. 58 535-64
-
(2007)
Annu. Rev. Phys. Chem.
, vol.58
, Issue.1
, pp. 535-564
-
-
Chen, F.1
Hihath, J.2
Huang, Z.3
Li, X.4
Tao, N.J.5
-
45
-
-
19044374921
-
Comment on 'first-principles calculation of transport properties of a molecular device'
-
Emberly E G and Kirczenow G 2001 Comment on 'first-principles calculation of transport properties of a molecular device' Phys. Rev. Lett. 87 269701
-
(2001)
Phys. Rev. Lett.
, vol.87
, Issue.26
, pp. 269701
-
-
Emberly, E.G.1
Kirczenow, G.2
-
46
-
-
42749103677
-
Conductance of molecular wires and transport calculations based on density-functional theory
-
Evers F, Weigend F and Koentopp M 2004 Conductance of molecular wires and transport calculations based on density-functional theory Phys. Rev. B 69 235411-9
-
(2004)
Phys. Rev.
, vol.69
, Issue.23
, pp. 235411-235419
-
-
Evers, F.1
Weigend, F.2
Koentopp, M.3
-
47
-
-
28844456517
-
Self-interaction errors in density-functional calculations of electronic transport
-
Toher C, Filippetti A, Sanvito S and Kieron B 2005 Self-interaction errors in density-functional calculations of electronic transport Phys. Rev. Lett. 95 146402
-
(2005)
Phys. Rev. Lett.
, vol.95
, Issue.14
, pp. 146402
-
-
Toher, C.1
Filippetti, A.2
Sanvito, S.3
Kieron, B.4
-
48
-
-
33646753024
-
Single-molecule electrical junctions
-
Selzer Y and Allara D L 2006 Single-molecule electrical junctions Annu. Rev. Phys. Chem. 57 593-623
-
(2006)
Annu. Rev. Phys. Chem.
, vol.57
, Issue.1
, pp. 593-623
-
-
Selzer, Y.1
Allara, D.L.2
-
49
-
-
28844479124
-
Conductance of an ensemble of molecular wires: A statistical analysis
-
Hu Y, Zhu Y, Gao H and Guo H 2005 Conductance of an ensemble of molecular wires: a statistical analysis Phys. Rev. Lett. 95 156803
-
(2005)
Phys. Rev. Lett.
, vol.95
, Issue.15
, pp. 156803
-
-
Hu, Y.1
Zhu, Y.2
Gao, H.3
Guo, H.4
-
50
-
-
33244494213
-
Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules
-
Muller K H 2006 Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules Phys. Rev. B 73 045403
-
(2006)
Phys. Rev.
, vol.73
, pp. 045403
-
-
Muller, K.H.1
-
51
-
-
0035934002
-
Ab initio Hartree-Fock study of electron transfer in organic molecules
-
Pati R and Karna S P 2001 Ab initio Hartree-Fock study of electron transfer in organic molecules J. Chem. Phys. 115 1703-15
-
(2001)
J. Chem. Phys.
, vol.115
, Issue.4
, pp. 1703-1715
-
-
Pati, R.1
Karna, S.P.2
-
52
-
-
0142151585
-
First-principles calculations of spin-polarized electron transport in a molecular wire: Molecular spin valve
-
Pati R, Senapati L, Ajayan P M and Nayak S K 2003 First-principles calculations of spin-polarized electron transport in a molecular wire: molecular spin valve Phys. Rev. B 68 100407
-
(2003)
Phys. Rev.
, vol.68
, Issue.10
, pp. 100407
-
-
Pati, R.1
Senapati, L.2
Ajayan, P.M.3
Nayak, S.K.4
-
53
-
-
42749100343
-
Current switching by conformational change in a pi-sigma-pi molecular wire
-
Pati R and Karna S P 2004 Current switching by conformational change in a pi-sigma-pi molecular wire Phys. Rev. B 69 155419
-
(2004)
Phys. Rev.
, vol.69
, Issue.15
, pp. 155419
-
-
Pati, R.1
Karna, S.P.2
-
54
-
-
33646738424
-
Interface energetics and level alignment at covalent metal-molecule junctions: Pi-conjugated thiols on gold
-
Heimel G, Romaner L, Bredas J-L and Zojer E 2006 Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold Phys. Rev. Lett. 96 196806
-
(2006)
Phys. Rev. Lett.
, vol.96
, Issue.19
, pp. 196806
-
-
Heimel, G.1
Romaner, L.2
Bredas, J.-L.3
Zojer, E.4
-
55
-
-
23144456423
-
Electromechanical and conductance switching properties of single oligothiophene molecules
-
Xu B Q, Li X L, Xiao X Y, Sakaguchi H and Tao N J 2005 Electromechanical and conductance switching properties of single oligothiophene molecules Nano Lett. 5 1491-5
-
(2005)
Nano Lett.
, vol.5
, Issue.7
, pp. 1491-1495
-
-
Xu, B.Q.1
Li, X.L.2
Xiao, X.Y.3
Sakaguchi, H.4
Tao, N.J.5
-
56
-
-
33846092076
-
Inelastic electron tunneling spectroscopy and vibrational coupling
-
Yan L 2006 Inelastic electron tunneling spectroscopy and vibrational coupling J. Phys. Chem. A 110 13249-52
-
(2006)
J. Phys. Chem.
, vol.110
, Issue.49
, pp. 13249-13252
-
-
Yan, L.1
-
57
-
-
34547555143
-
Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold
-
Solomon G C, Gagliardi A, Pecchia A, Frauenheim T, Carlo A D, Reimers J R and Hush N S 2006 Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold J. Chem. Phys. 124 4704-13
-
(2006)
J. Chem. Phys.
, vol.124
, Issue.9
, pp. 094704-4713
-
-
Solomon, G.C.1
Gagliardi, A.2
Pecchia, A.3
Frauenheim, T.4
Carlo, A.D.5
Reimers, J.R.6
Hush, N.S.7
-
59
-
-
32044434206
-
Molecular signatures in the transport properties of molecular wire junctions: What makes a junction 'molecular'?
-
Troisi A and Ratner M A 2006 Molecular signatures in the transport properties of molecular wire junctions: what makes a junction 'molecular'? Small 2 172-81
-
(2006)
Small
, vol.2
, pp. 172-181
-
-
Troisi, A.1
Ratner, M.A.2
-
60
-
-
3042693661
-
Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments
-
Seminario J M and Cordova L E 2004 Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments J. Phys. Chem. A 108 5142-44
-
(2004)
J. Phys. Chem.
, vol.108
, Issue.24
, pp. 5142-5144
-
-
Seminario, J.M.1
Cordova, L.E.2
-
62
-
-
33645802024
-
Performance of multiplicity-based energy correctors for molecules containing second-row elements
-
Agapito L A, Maffei M G, Salazar P F and Seminario J M 2006 Performance of multiplicity-based energy correctors for molecules containing second-row elements J. Phys. Chem. A 110 4260-5
-
(2006)
J. Phys. Chem.
, vol.110
, Issue.12
, pp. 4260-4265
-
-
Agapito, L.A.1
Maffei, M.G.2
Salazar, P.F.3
Seminario, J.M.4
-
63
-
-
84987089964
-
A study of small systems containing H and O atoms using nonlocal functionals: Comparisons with ab initio and experiment
-
Seminario J M 1994 A study of small systems containing H and O atoms using nonlocal functionals: comparisons with ab initio and experiment Int. J. Quantum Chem. S28 655-66
-
(1994)
Int. J. Quantum Chem.
, vol.52
, Issue.S28
, pp. 655-666
-
-
Seminario, J.M.1
-
64
-
-
0010846797
-
Energetics using DFT: Comparisons to precise ab initio and experiment
-
Seminario J M 1993 Energetics using DFT: comparisons to precise ab initio and experiment Chem. Phys. Lett. 206 547-54
-
(1993)
Chem. Phys. Lett.
, vol.206
, Issue.5-6
, pp. 547-554
-
-
Seminario, J.M.1
-
66
-
-
0001307995
-
Ab initio approach to molecular-crystals-a periodic Hartree-Fock study of crystalline urea
-
Dovesi R, Causa M, Orlando R, Roetti C and Saunders V R 1990 Ab initio approach to molecular-crystals-a periodic Hartree-Fock study of crystalline urea J. Chem. Phys. 92 7402-11
-
(1990)
J. Chem. Phys.
, vol.92
, Issue.12
, pp. 7402-7411
-
-
Dovesi, R.1
Causa, M.2
Orlando, R.3
Roetti, C.4
Saunders, V.R.5
-
69
-
-
7944226772
-
Clustering effects on discontinuous gold film nanocells
-
Seminario J M et al 2004 Clustering effects on discontinuous gold film nanocells J. Nanosci. Nanotechnol. 4 907-17
-
(2004)
J. Nanosci. Nanotechnol.
, vol.4
, Issue.7
, pp. 907-917
-
-
Seminario, J.M.1
Al, E.2
-
70
-
-
0000189651
-
Density-functional thermochemistry. III. the role of exact exchange
-
Becke A D 1993 Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 5648-52
-
(1993)
J. Chem. Phys.
, vol.98
, Issue.7
, pp. 5648-5652
-
-
Becke, A.D.1
-
71
-
-
33645898818
-
Accurate and simple analytic representation of the electron-gas correlation energy
-
Perdew J P and Wang Y 1992 Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 45 13244-9
-
(1992)
Phys. Rev.
, vol.45
, Issue.23
, pp. 13244-13249
-
-
Perdew, J.P.1
Wang, Y.2
-
72
-
-
23244460838
-
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
-
Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 6671-87
-
(1992)
Phys. Rev.
, vol.46
, Issue.11
, pp. 6671-6687
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
73
-
-
27344448074
-
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
-
Hay P J and Wadt W R 1985 Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals J. Chem. Phys. 82 299-310
-
(1985)
J. Chem. Phys.
, vol.82
, Issue.1
, pp. 299-310
-
-
Hay, P.J.1
Wadt, W.R.2
-
74
-
-
33745770836
-
Ab initio effective core potentials for molecular calculations. Potentials for transition metal atoms Sc to Hg
-
Hay P J and Wadt W R 1985 Ab initio effective core potentials for molecular calculations. Potentials for transition metal atoms Sc to Hg J. Chem. Phys. 82 270-83
-
(1985)
J. Chem. Phys.
, vol.82
, Issue.1
, pp. 270-283
-
-
Hay, P.J.1
Wadt, W.R.2
-
75
-
-
33748545144
-
The influence of polarization functions on molecular orbital hydrogenation energies
-
Hariharan P C and Pople J A 1973 The influence of polarization functions on molecular orbital hydrogenation energies Theor. Chim. Acta 28 213-22
-
(1973)
Theor. Chim. Acta
, vol.28
, Issue.3
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
76
-
-
33645949559
-
Self-consistent molecular orbital methods. XXIII. a polarization-type basis set for second-row elements
-
Francl M M, Pietro W J, Hehre W J, Binkley J S, Gordon M S, DeFrees D J and Pople J A 1982 Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements J. Phys. Chem. 77 3654-65
-
(1982)
J. Phys. Chem.
, vol.77
, Issue.7
, pp. 3654-3665
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
77
-
-
0027657392
-
On the chemisorption and dissociation of HSCH3 on the Au(111) surface
-
Sellers H 1993 On the chemisorption and dissociation of HSCH3 on the Au(111) surface Surf. Sci. 294 99-107
-
(1993)
Surf. Sci.
, vol.294
, Issue.1-2
, pp. 99-107
-
-
Sellers, H.1
-
78
-
-
0345979435
-
Formation and structure of self-assembled monolayers
-
Ulman A 1996 Formation and structure of self-assembled monolayers Chem. Rev. 96 1533-54
-
(1996)
Chem. Rev.
, vol.96
, Issue.4
, pp. 1533-1554
-
-
Ulman, A.1
-
79
-
-
1842413643
-
Conductance of a molecular junction
-
Reed M A, Zhou C, Muller C J, Burgin T P and Tour J M 1997 Conductance of a molecular junction Science 278 252-4
-
(1997)
Science
, vol.278
, Issue.5336
, pp. 252-254
-
-
Reed, M.A.1
Zhou, C.2
Muller, C.J.3
Burgin, T.P.4
Tour, J.M.5
-
80
-
-
0037371714
-
Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds
-
Stokbro K, Taylor J, Brandbyge M, Mozos J L and Ordejón P 2003 Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds Comput. Mater. Sci. 27 151-60
-
(2003)
Comput. Mater. Sci.
, vol.27
, Issue.1-2
, pp. 151-160
-
-
Stokbro, K.1
Taylor, J.2
Brandbyge, M.3
Mozos, J.L.4
Ordejón, P.5
-
82
-
-
0037138513
-
Modeling image potential surface states on silver and gold surfaces covered with self-assembled monolayers of alkanethiols and alkaneselenols
-
Clark B K, Standard J M, Gregory B W and Hall A D 2002 Modeling image potential surface states on silver and gold surfaces covered with self-assembled monolayers of alkanethiols and alkaneselenols Surf. Sci. 498 285-92
-
(2002)
Surf. Sci.
, vol.498
, Issue.3
, pp. 285-292
-
-
Clark, B.K.1
Standard, J.M.2
Gregory, B.W.3
Hall, A.D.4
-
83
-
-
35748975493
-
Observation of surface states on gold films by electron tunneling spectroscopy
-
Lambe J, Thakoor A P and Khanna S K 1984 Observation of surface states on gold films by electron tunneling spectroscopy J. Vac. Sci. Technol. A 2 792-4
-
(1984)
J. Vac. Sci. Technol.
, vol.2
, Issue.2
, pp. 792-794
-
-
Lambe, J.1
Thakoor, A.P.2
Khanna, S.K.3
-
84
-
-
0000912529
-
Structure and binding of alkanethiolates on gold and silver surfaces: Implications for self-assembled monolayers
-
Sellers H, Ulman A, Shnitman Y and Eilers J E 1993 Structure and binding of alkanethiolates on gold and silver surfaces: implications for self-assembled monolayers J. Am. Chem. Soc. 115 9389-401
-
(1993)
J. Am. Chem. Soc.
, vol.115
, Issue.21
, pp. 9389-9401
-
-
Sellers, H.1
Ulman, A.2
Shnitman, Y.3
Eilers, J.E.4
|