-
3
-
-
0011824888
-
Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation
-
J. Šponer, J. Leszczynski, and P. Hobza: Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation, J. Phys. Chem. 100, 1965 (1996)
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 1965
-
-
Šponer, J.1
Leszczynski, J.2
Hobza, P.3
-
4
-
-
33748621478
-
Nature of Nucleic Acid-Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs
-
J. Šponer, J. Leszczynski, and P. Hobza: Nature of Nucleic Acid-Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs, J. Phys. Chem. 100, 5590 (1996)
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5590
-
-
Šponer, J.1
Leszczynski, J.2
Hobza, P.3
-
5
-
-
0042060750
-
-
Lecture Notes in Physics ed. by C. Fiolhais, F. Nogueira, and M. Marques (Springer, Berlin Heidelberg New York)
-
A Primer in Density Functional Theory, Lecture Notes in Physics 620, ed. by C. Fiolhais, F. Nogueira, and M. Marques (Springer, Berlin Heidelberg New York 2003).
-
(2003)
A Primer in Density Functional Theory
, vol.620
-
-
-
6
-
-
0033235339
-
Nobel Lecture: Electronic structure of matterwave functions and density functionals
-
W. Kohn: Nobel Lecture: Electronic structure of matterwave functions and density functionals, Rev. Mod. Phys. 71, 1253 (1999).
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1253
-
-
Kohn, W.1
-
7
-
-
0003451211
-
-
ed. by S. Lunqvist and N.H. March (Plenum Press, New York)
-
W. Kohn: In Theory of the Inhomogeneous Electron Gas, ed. by S. Lunqvist and N.H. March (Plenum Press, New York 1983)
-
(1983)
Theory of the Inhomogeneous Electron Gas
-
-
Kohn, W.1
-
10
-
-
10644250257
-
Inhomogeneus Electron Gas
-
P. Hohenberg and W. Kohn: Inhomogeneus Electron Gas, Phys. Rev. 136, B864 (1964)
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
11
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Correlation Effects
-
W. Kohn and L.J. Sham: Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140, A1133 (1965)
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
12
-
-
0034860870
-
Large-Scale ab Initio Quantum Chemical Calculations on Biological Systems
-
R.A. Friesner and B.D. Dunietz: Large-Scale ab Initio Quantum Chemical Calculations on Biological Systems, Acc. Chem. Res. 34, 351 (2001)
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 351
-
-
Friesner, R.A.1
Dunietz, B.D.2
-
13
-
-
0037071635
-
Coulomb blockade andthe Kondo effect in single-atom transistors
-
J. Park, A.N. Pasupathy, J.I. Goldsmith, C. Chang, Y. Yaish, J.R. Petta, M. Rinkoski, J.P. Sethna, H.D. Abrunña, P.L. McEuen, and D.C. Ralph: Coulomb blockade andthe Kondo effect in single-atom transistors, Nature 417, 722 (2002)
-
(2002)
Nature
, vol.417
, pp. 722
-
-
Park, J.1
Pasupathy, A.N.2
Goldsmith, J.I.3
Chang, C.4
Yaish, Y.5
Petta, J.R.6
Rinkoski, M.7
Sethna, J.P.8
Abrunña, H.D.9
McEuen, P.L.10
Ralph, D.C.11
-
14
-
-
0037071820
-
Kondo resonance in a single-molecule transistor
-
W. Liang, M.P. Shores, M. Bockrath, J.R. Long, and H. Park: Kondo resonance in a single-molecule transistor, Nature 417, 725 (2002)
-
(2002)
Nature
, vol.417
, pp. 725
-
-
Liang, W.1
Shores, M.P.2
Bockrath, M.3
Long, J.R.4
Park, H.5
-
15
-
-
2642523738
-
Electron-hole symmetry in a semiconducting carbon nanotube quantum dot
-
P. Jarillo-Herrero, S. Sapmaz, C. Dekker, L.P. Kouwenhoven, H.S.J. van der Zant: Electron-hole symmetry in a semiconducting carbon nanotube quantum dot, Nature 429, 389 (2002)
-
(2002)
Nature
, vol.429
, pp. 389
-
-
Jarillo-Herrero, P.1
Sapmaz, S.2
Dekker, C.3
Kouwenhoven, L.P.4
van der Zant, H.S.J.5
-
16
-
-
0037075004
-
Crossover between classical and quantum shot noise in chaotic cavities
-
S. Oberholzer, E.V. Sukhorukov, and C. Schönenberger: Crossover between classical and quantum shot noise in chaotic cavities, Nature 415, 765 (2002)
-
(2002)
Nature
, vol.415
, pp. 765
-
-
Oberholzer, S.1
Sukhorukov, E.V.2
Schönenberger, C.3
-
17
-
-
3042968242
-
DNA technology in chip construction
-
E. Di Mauro and C.P. Hollenberg: DNA technology in chip construction, Adv. Mater. 5, 384 (1993)
-
(1993)
Adv. Mater.
, vol.5
, pp. 384
-
-
Di Mauro, E.1
Hollenberg, C.P.2
-
18
-
-
0346704264
-
Unconventional Methods for Fabricating and Patterning Nanostructures
-
Y. Xia, J.A. Rogers, K.E. Paul, and G.M. Whitesides: Unconventional Methods for Fabricating and Patterning Nanostructures, Chem. Rev. 99, 1823 (1999)
-
(1999)
Chem. Rev.
, vol.99
, pp. 1823
-
-
Xia, Y.1
Rogers, J.A.2
Paul, K.E.3
Whitesides, G.M.4
-
19
-
-
0025668818
-
Perspectives in supramolecular chemistry. From molecular recognition towards molecular information processing and self-organization
-
J.M. Lehn: Perspectives in supramolecular chemistry. From molecular recognition towards molecular information processing and self-organization, Angew. Chem. Int. Ed. 29, 1304 (1990)
-
(1990)
Angew. Chem. Int. Ed.
, vol.29
, pp. 1304
-
-
Lehn, J.M.1
-
20
-
-
0037117591
-
Supramolecular Chemistry And Self-assembly Special Feature: Beyond molecules: Self-assembly of mesoscopic and macroscopic components
-
G.M. Whitesides and M. Boncheva: Supramolecular Chemistry And Self-assembly Special Feature: Beyond molecules: Self-assembly of mesoscopic and macroscopic components, Proc. Natl. Acad. Sci. USA 99, 4769 (2002)
-
(2002)
Proc. Natl. Acad. Sci. USA
, vol.99
, pp. 4769
-
-
Whitesides, G.M.1
Boncheva, M.2
-
21
-
-
36549094943
-
Gaussian-1 theory: A general procedure for prediction of molecular energies
-
J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, and L.A. Curtiss: Gaussian-1 theory: A general procedure for prediction of molecular energies, J. Chem. Phys. 90, 5622 (1989); http://www.gaussian.com/
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
22
-
-
0037171091
-
The Siesta method for ab initio order-N materials simulation
-
J.M. Soler, E. Artacho, J.D. Gale, A. Garçia, J. Junquera, P. Ordejón and D. Sánchez-Portal: The Siesta method for ab initio order-N materials simulation, J. Phys.: Condens. Matter 14, 2745 (2002); http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 2745
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
Garçia, A.4
Junquera, J.5
Ordejón, P.6
Sánchez-Portal, D.7
-
24
-
-
0031362068
-
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
-
M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler: Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics, Comput. Phys. Commun. 107, 187 (1997); http://www.fhi-berlin.mpg.de/th/fhi98md/
-
(1997)
Comput. Phys. Commun.
, vol.107
, pp. 187
-
-
Bockstedte, M.1
Kley, A.2
Neugebauer, J.3
Scheffler, M.4
-
25
-
-
0034625277
-
New algebraic formulation of density functional calculation
-
S. Ismail-Beigi and T.A. Arias: New algebraic formulation of density functional calculation, Comput. Phys. Commun. 128, 1 (2000); http://dft.physics.cornell.edu/
-
(2000)
Comput. Phys. Commun.
, vol.128
, pp. 1
-
-
Ismail-Beigi, S.1
Arias, T.A.2
-
26
-
-
84964909609
-
Car Parrinello Molecular Dynamics
-
CPMD consortium
-
CPMD consortium: Car Parrinello Molecular Dynamics, http://www.cpmd.org
-
-
-
-
27
-
-
0342819025
-
Helical microtubules of graphitic carbon
-
S. Ijima: Helical microtubules of graphitic carbon, Nature 354, 56 (1991)
-
(1991)
Nature
, vol.354
, pp. 56
-
-
Ijima, S.1
-
29
-
-
33144483993
-
Theory of graphitic boron nitride nanotubes
-
A. Rubio, J.L. Corkill, and M.L. Cohen: Theory of graphitic boron nitride nanotubes, Phys. Rev. B 49, 5081 (1994)
-
(1994)
Phys. Rev. B
, vol.49
, pp. 5081
-
-
Rubio, A.1
Corkill, J.L.2
Cohen, M.L.3
-
30
-
-
84952649701
-
Stability and Band Gap Constancy of Boron-Nitride Nanotubes
-
X. Blase, A. Rubio, S.G. Louie, and M.L. Cohen: Stability and Band Gap Constancy of Boron-Nitride Nanotubes, Europhys. Lett. 28, 335 (1994)
-
(1994)
Europhys. Lett.
, vol.28
, pp. 335
-
-
Blase, X.1
Rubio, A.2
Louie, S.G.3
Cohen, M.L.4
-
31
-
-
11744288931
-
Quasiparticle band structure of bulk hexagonal boron nitride and related systems
-
Quasiparticle band structure of bulk hexagonal boron nitride and related systems, Phys. Rev. B 51, 6868 (1995)
-
(1995)
Phys. Rev. B
, vol.51
, pp. 6868
-
-
-
32
-
-
0037008487
-
Carbon Nanotubes-the Route Toward Applications
-
and references therein
-
R.H. Baughman, A.A. Zakhidov, W.A. de Heer: Carbon Nanotubes-the Route Toward Applications, Science 297, 787 (2002), and references therein
-
(2002)
Science
, vol.297
, pp. 787
-
-
Baughman, R.H.1
Zakhidov, A.A.2
de Heer, W.A.3
-
35
-
-
18344373200
-
Theory and Application for the Scanning Tunneling Microscope
-
J. Tersoff and D.R. Hamann: Theory and Application for the Scanning Tunneling Microscope, Phys. Rev. Lett. 50, 1998 (1983)
-
(1983)
Phys. Rev. Lett.
, vol.50
, pp. 1998
-
-
Tersoff, J.1
Hamann, D.R.2
-
36
-
-
0344641937
-
Electronic States in a Finite Carbon Nanotube: A One-Dimensional Quantum Box
-
A. Rubio, D. Sanchez-Portal, E. Artacho, P. Ordejón, and J.M. Soler: Electronic States in a Finite Carbon Nanotube: A One-Dimensional Quantum Box, Phys. Rev. Lett. 82, 3520 (1999)
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 3520
-
-
Rubio, A.1
Sanchez-Portal, D.2
Artacho, E.3
Ordejón, P.4
Soler, J.M.5
-
37
-
-
0542426920
-
Broken symmetry and pseudogaps in ropes of carbon nanotubes
-
P. Delaney, H.J. Choi, J. Ihm, S.G. Louie, and M.L. Cohen: Broken symmetry and pseudogaps in ropes of carbon nanotubes, Nature 391, 466 (1998)
-
(1998)
Nature
, vol.391
, pp. 466
-
-
Delaney, P.1
Choi, H.J.2
Ihm, J.3
Louie, S.G.4
Cohen, M.L.5
-
38
-
-
0035957725
-
Energy Gaps in "Metallic" Single-Walled Carbon Nanotubes
-
M. Ouyang, J.L. Huang, C.L. Cheung, and C.M. Lieber: Energy Gaps in "Metallic" Single-Walled Carbon Nanotubes, Science 292, 702 (2001)
-
(2001)
Science
, vol.292
, pp. 702
-
-
Ouyang, M.1
Huang, J.L.2
Cheung, C.L.3
Lieber, C.M.4
-
39
-
-
0033100643
-
Spectroscopic Properties and STM Images of Carbon Nanotubes
-
A. Rubio: Spectroscopic Properties and STM Images of Carbon Nanotubes, Appl. Phys. A 68, 275 (1999)
-
(1999)
Appl. Phys. A
, vol.68
, pp. 275
-
-
Rubio, A.1
-
40
-
-
2342439138
-
Spectroscopic characterization of Stone-Wales defects in nanotubes
-
Y. Miyamoto, A. Rubio, S. Berber, M. Yoon, and D. Tománek: Spectroscopic characterization of Stone-Wales defects in nanotubes, Phys. Rev. B 69, R121413 (2004)
-
(2004)
Phys. Rev. B
, vol.69
-
-
Miyamoto, Y.1
Rubio, A.2
Berber, S.3
Yoon, M.4
Tománek, D.5
-
41
-
-
33744560055
-
-
ed by D. Tománek, R.J. Enbody (Kluwer Academic, New York)
-
Ph. Lambin, V. Meunier, and A. Rubio. In Science and Applications of Carbon Nanotubes, ed by D. Tománek, R.J. Enbody (Kluwer Academic, New York 2000), p. 17
-
(2000)
Science and Applications of Carbon Nanotubes
, pp. 17
-
-
Lambin, Ph.1
Meunier, V.2
Rubio, A.3
-
42
-
-
7244251248
-
Theoretical STM signatures and transport properties of native defects in carbon nanotubes
-
D. Orlikowski, M. Buongiorno Nardelli, J. Bernholc, and C. Roland: Theoretical STM signatures and transport properties of native defects in carbon nanotubes, Phys. Rev. B 61, 14194 (2000)
-
(2000)
Phys. Rev. B
, vol.61
, pp. 14194
-
-
Orlikowski, D.1
Buongiorno Nardelli, M.2
Bernholc, J.3
Roland, C.4
-
43
-
-
1042272138
-
-
ed. by G. Schuster (Topics in Current Chemistry 236 and 237, Springer, Berlin Heidelberg New York)
-
Long-Range Charge Transfer in DNA, vol. I and II, ed. by G. Schuster (Topics in Current Chemistry 236 and 237, Springer, Berlin Heidelberg New York 2004)
-
(2004)
Long-Range Charge Transfer in DNA
, vol.1-2
-
-
-
44
-
-
0034351063
-
Absence of dc-Conductivity in λ-DNA
-
P.J. de Pablo, F. Moreno-Herrero, J. Colchero, J. Gómez-Herrero, P. Herrero, A.M. Baró, P. Ordejón, J.M. Soler, and E. Artacho: Absence of dc-Conductivity in λ-DNA, Phys. Rev. Lett. 85, 4992 (2000)
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 4992
-
-
de Pablo, P.J.1
Moreno-Herrero, F.2
Colchero, J.3
Gómez-Herrero, J.4
Herrero, P.5
Baró, A.M.6
Ordejón, P.7
Soler, J.M.8
Artacho, E.9
-
46
-
-
0035913970
-
Charge Migration in DNA: Ion-Gated Transport
-
R.N. Barnett, C.L. Cleveland, A. Joy, U. Landmann, and G.B. Schuster: Charge Migration in DNA: Ion-Gated Transport, Science 294, 567 (2001)
-
(2001)
Science
, vol.294
, pp. 567
-
-
Barnett, R.N.1
Cleveland, C.L.2
Joy, A.3
Landmann, U.4
Schuster, G.B.5
-
47
-
-
1542544800
-
Electron Channels in Biomolecular Nanowires
-
Correction: J. Phys. Chem. B 108, 13058 (2004)
-
A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi: Electron Channels in Biomolecular Nanowires, J. Phys. Chem. B 108, 2509 (2004) Correction: J. Phys. Chem. B 108, 13058 (2004)
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 2509
-
-
Calzolari, A.1
Di Felice, R.2
Molinari, E.3
Garbesi, A.4
-
48
-
-
0027769742
-
Long Range Photoinduced Electron Transfer through a DNA Helix
-
C.J. Murphy, M.A. Arkin, Y. Jenkins, N.D. Ghatlia, S. Bossman, N.J. Turro, and J.K. Barton: Long Range Photoinduced Electron Transfer through a DNA Helix, Science 262, 1026 (1993)
-
(1993)
Science
, vol.262
, pp. 1026
-
-
Murphy, C.J.1
Arkin, M.A.2
Jenkins, Y.3
Ghatlia, N.D.4
Bossman, S.5
Turro, N.J.6
Barton, J.K.7
-
49
-
-
0029833916
-
Oxidative DNA damage through long-range electron transfer
-
D.B. Hall, R.E. Holmlin, and J.K. Barton: Oxidative DNA damage through long-range electron transfer, Nature 382, 731 (1996)
-
(1996)
Nature
, vol.382
, pp. 731
-
-
Hall, D.B.1
Holmlin, R.E.2
Barton, J.K.3
-
51
-
-
0035913290
-
Direct observation of hole transfer through DNA by hopping between adenine bases and by tunnelling
-
B. Giese, J. Amaudrut, A.K. Köhler, M. Spormann, and S. Wessely: Direct observation of hole transfer through DNA by hopping between adenine bases and by tunnelling, Nature 412, 318 (2001)
-
(2001)
Nature
, vol.412
, pp. 318
-
-
Giese, B.1
Amaudrut, J.2
Köhler, A.K.3
Spormann, M.4
Wessely, S.5
-
52
-
-
0033587765
-
Longdistance charge transport in duplex DNA: The phonon-assisted polaron-like hopping mechanism
-
P.T. Henderson, D. Jones, G. Hampikian, Y. Kan, and G. Schuster: Longdistance charge transport in duplex DNA: The phonon-assisted polaron-like hopping mechanism, Proc. Natl. Acad. Sci. USA 96, 8353 (1999)
-
(1999)
Proc. Natl. Acad. Sci. USA
, vol.96
, pp. 8353
-
-
Henderson, P.T.1
Jones, D.2
Hampikian, G.3
Kan, Y.4
Schuster, G.5
-
53
-
-
0042228263
-
Electrical conduction through DNA molecules
-
H.W. Fink and C. Schönenberger: Electrical conduction through DNA molecules, Nature 398, 407 (1999)
-
(1999)
Nature
, vol.398
, pp. 407
-
-
Fink, H.W.1
Schönenberger, C.2
-
54
-
-
0032546024
-
DNA-templated assembly and electrode attachment of a conducting silver wire
-
E. Braun, Y. Eichen, U. Sivan, and G. Ben-Yoseph: DNA-templated assembly and electrode attachment of a conducting silver wire, Nature 391, 775 (1998)
-
(1998)
Nature
, vol.391
, pp. 775
-
-
Braun, E.1
Eichen, Y.2
Sivan, U.3
Ben-Yoseph, G.4
-
55
-
-
0034628434
-
Direct measurement of electrical transport through DNA molecules
-
D. Porath, A. Bezryadin, S. de Vries, and C. Dekker: Direct measurement of electrical transport through DNA molecules, Nature 403, 635 (2000)
-
(2000)
Nature
, vol.403
, pp. 635
-
-
Porath, D.1
Bezryadin, A.2
de Vries, S.3
Dekker, C.4
-
56
-
-
0035847088
-
Proximity-Induced Superconductivity in DNA
-
A.Y. Kasumov, M. Kociak, S. Guerón, B. Reulet, V.T. Volkov, D.V. Klinov, and H. Bouchiat: Proximity-Induced Superconductivity in DNA, Science 291, 280 (2001)
-
(2001)
Science
, vol.291
, pp. 280
-
-
Kasumov, A.Y.1
Kociak, M.2
Guerón, S.3
Reulet, B.4
Volkov, V.T.5
Klinov, D.V.6
Bouchiat, H.7
-
58
-
-
0022004980
-
Electron transfers in chemistry and biology
-
R.A. Marcus and N. Sutin: Electron transfers in chemistry and biology, Biochim. Biophys. Acta 811, 265 (1985)
-
(1985)
Biochim. Biophys. Acta
, vol.811
, pp. 265
-
-
Marcus, R.A.1
Sutin, N.2
-
59
-
-
0011526199
-
Electron Transfer. From Isolated Molecules to Biomolecules
-
M. Bixon and J. Jortner: Electron Transfer. From Isolated Molecules to Biomolecules, Adv. Chem. Phys. 106, 35 (1999)
-
(1999)
Adv. Chem. Phys.
, vol.106
, pp. 35
-
-
Bixon, M.1
Jortner, J.2
-
60
-
-
0034922513
-
Electron transmission through molecules and molecular interfaces
-
A. Nitzan: Electron transmission through molecules and molecular interfaces, Annu. Rev. Phys. Chem. 52, 681 (2001)
-
(2001)
Annu. Rev. Phys. Chem.
, vol.52
, pp. 681
-
-
Nitzan, A.1
-
61
-
-
0038442840
-
The relationship between electron transfer rate and molecular conduction. 2. The sequential hopping case
-
A. Nitzan: The relationship between electron transfer rate and molecular conduction. 2. The sequential hopping case, Isr. J. Chem. 42, 163 (2002)
-
(2002)
Isr. J. Chem.
, vol.42
, pp. 163
-
-
Nitzan, A.1
-
63
-
-
0037081495
-
Ab initio study of model guanine assemblies: The role of π - π coupling and band transport
-
R. Di Felice, A. Calzolari, E. Molinari, and A. Garbesi: Ab initio study of model guanine assemblies: The role of π - π coupling and band transport, Phys. Rev. B 65, 045104 (2002)
-
(2002)
Phys. Rev. B
, vol.65
, pp. 045104
-
-
Di Felice, R.1
Calzolari, A.2
Molinari, E.3
Garbesi, A.4
-
64
-
-
0035915333
-
Charge Transport in DNA Via Thermally Induced Hopping
-
M. Bixon and J. Jortner: Charge Transport in DNA Via Thermally Induced Hopping, J. Am. Chem. Soc. 123, 12556 (2001)
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 12556
-
-
Bixon, M.1
Jortner, J.2
-
65
-
-
0037158949
-
Superexchange Mediated Charge Hopping in DNA
-
J. Jortner, M. Bixon, A.A. Voityuk, and N. Rösch: Superexchange Mediated Charge Hopping in DNA, J. Phys. Chem. A 106, 7599 (2002)
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 7599
-
-
Jortner, J.1
Bixon, M.2
Voityuk, A.A.3
Rösch, N.4
-
66
-
-
0031576353
-
The crystal structure of a parallel-stranded guanine tetraplex at 0.95 Åresolution
-
K. Phillips, Z. Dauter, A.I.H. Murchie, D.M.J. Lilley, and B. Luisi: The crystal structure of a parallel-stranded guanine tetraplex at 0.95 Åresolution, J. Mol. Biol. 273, 171 (1997)
-
(1997)
J. Mol. Biol.
, vol.273
, pp. 171
-
-
Phillips, K.1
Dauter, Z.2
Murchie, A.I.H.3
Lilley, D.M.J.4
Luisi, B.5
-
67
-
-
0001741115
-
Self-assembled Columnar Mesophases Based on Guanine-related Molecules
-
ed by J.L. Atwood, J.E.D. Davies, D. Mac-Nicol, F. Vögtle (Pergamon, Oxford UK)
-
G. Gottarelli, G.P. Spada, and A. Garbesi: Self-assembled Columnar Mesophases Based on Guanine-related Molecules. In Comprehensive Supramolecular Chemistry, vol 9, ed by J.L. Atwood, J.E.D. Davies, D. Mac-Nicol, F. Vögtle (Pergamon, Oxford UK 1996)
-
(1996)
Comprehensive Supramolecular Chemistry
, vol.9
-
-
Gottarelli, G.1
Spada, G.P.2
Garbesi, A.3
-
68
-
-
18244431598
-
Small Polarons in Dry DNA
-
S.S. Alexandre, E. Artacho, J.M. Soler, and H. Chacham: Small Polarons in Dry DNA, Phys. Rev. Lett. 91, 108105 (2003)
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 108105
-
-
Alexandre, S.S.1
Artacho, E.2
Soler, J.M.3
Chacham, H.4
-
69
-
-
1042268168
-
G-Quartets 40 Years Later: From 5-GMP to Molecular Biology and Supramolecular Chemistry
-
J.T. Davis: G-Quartets 40 Years Later: From 5-GMP to Molecular Biology and Supramolecular Chemistry, Angew. Chem. Int. Ed. 43, 668 (2004)
-
(2004)
Angew. Chem. Int. Ed.
, vol.43
, pp. 668
-
-
Davis, J.T.1
-
71
-
-
79955988254
-
G-quartet biomolecular nanowires
-
A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi: G-quartet biomolecular nanowires, Appl. Phys. Lett. 80, 3331 (2002)
-
(2002)
Appl. Phys. Lett.
, vol.80
, pp. 3331
-
-
Calzolari, A.1
Di Felice, R.2
Molinari, E.3
Garbesi, A.4
-
72
-
-
0002301098
-
Density Functional Theory of Time Dependent Phenomena
-
ed. by R.F. Nalewajski (Topics in Current Chemistry 181, Springer, Berlin Heidelberg New York)
-
E.K.U. Gross, J. Dobson, and M. Petersilka: Density Functional Theory of Time Dependent Phenomena. In: Density Functional Theory II, ed. by R.F. Nalewajski (Topics in Current Chemistry 181, Springer, Berlin Heidelberg New York 1996) pp 81-172.
-
(1996)
Density Functional Theory II
, pp. 81-172
-
-
Gross, E.K.U.1
Dobson, J.2
Petersilka, M.3
-
73
-
-
15444370709
-
Time Dependent Density Functional Theory
-
Lecture Notes in Physics ed. by C. Fiolhais, F. Nogueira, and M. Marques (Springer, Berlin Heidelberg New York)
-
M.A.L. Marques and E.K.U. Gross: Time Dependent Density Functional Theory. In: A Primer in Density Functional Theory, Lecture Notes in Physics 620, ed. by C. Fiolhais, F. Nogueira, and M. Marques (Springer, Berlin Heidelberg New York 2003) pp 144-184.
-
(2003)
A Primer in Density Functional Theory
, vol.620
, pp. 144-184
-
-
Marques, M.A.L.1
Gross, E.K.U.2
-
74
-
-
0035838240
-
Key concepts of time-dependent density-functional theory
-
R. van Leeuwen: Key concepts of time-dependent density-functional theory, Int. J. Mod. Phys. B 15, 1969 (2001)
-
(2001)
Int. J. Mod. Phys. B
, vol.15
, pp. 1969
-
-
van Leeuwen, R.1
-
75
-
-
4243606192
-
Unified Approach for Molecular Dynamics and Density-Functional Theory
-
R. Car and M. Parrinello: Unified Approach for Molecular Dynamics and Density-Functional Theory, Phys. Rev. Lett. 55, 2471 (1985)
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
77
-
-
0012228096
-
A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory
-
ed. by P. Fantucci and A. Bencini (World Scientific, Singapore)
-
K. Burke, M. Petersilka, and E.K.U. Gross: A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory. In: Recent Advances in Density Functional Methods, ed. by P. Fantucci and A. Bencini (World Scientific, Singapore 2002) pp 67-79
-
(2002)
Recent Advances in Density Functional Methods
, pp. 67-79
-
-
Burke, K.1
Petersilka, M.2
Gross, E.K.U.3
-
78
-
-
0036057017
-
Electronic excitations: Density-functional versus many-body Green's-function approaches
-
G. Onida, L. Reining, and 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
-
79
-
-
0012597289
-
Density-Functional Theory for Time-Dependent Systems
-
E. Runge and E.K.U. Gross: Density-Functional Theory for Time-Dependent Systems, Phys. Rev. Lett. 52, 997 (1984)
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 997
-
-
Runge, E.1
Gross, E.K.U.2
-
80
-
-
0037043010
-
Memory in Time-Dependent Density Functional Theory
-
N.T. Maitra, K. Burke, and C. Woodward: Memory in Time-Dependent Density Functional Theory, Phys. Rev. Lett. 89, 023002 (2002)
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 023002
-
-
Maitra, N.T.1
Burke, K.2
Woodward, C.3
-
81
-
-
3342912498
-
Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory
-
R. van Leeuwen: Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory, Phys. Rev. Lett. 82, 3863 (1999)
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 3863
-
-
van Leeuwen, R.1
-
82
-
-
3342940333
-
Causality and Symmetry in Time-Dependent Density-Functional Theory
-
R. van Leeuwen: Causality and Symmetry in Time-Dependent Density-Functional Theory, Phys. Rev. Lett. 80, 1280 (1998)
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 1280
-
-
van Leeuwen, R.1
-
83
-
-
0012459223
-
Excitation Energies from Time-Dependent Density-Functional Theory
-
M. Petersilka, U.J. Gossmann, and E.K.U. Gross: Excitation Energies from Time-Dependent Density-Functional Theory, Phys. Rev. Lett. 76, 1212 (1996)
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 1212
-
-
Petersilka, M.1
Gossmann, U.J.2
Gross, E.K.U.3
-
84
-
-
0010091218
-
Spin-multiplet energies from time-dependent density functional theory
-
M. Petersilka and E.K.U. Gross: Spin-multiplet energies from time-dependent density functional theory, Int. J. Quantum Chem. 60, 1393 (1996)
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 1393
-
-
Petersilka, M.1
Gross, E.K.U.2
-
86
-
-
17944397701
-
Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters
-
I. Vasiliev, S. Ögut, and J.R. Chelikowsky: Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters, Phys. Rev. Lett. 82, 1919 (1999)
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 1919
-
-
Vasiliev, I.1
Ögut, S.2
Chelikowsky, J.R.3
-
87
-
-
0037088078
-
First-principles density-functional calculations for optical spectra of clusters and nanocrystals
-
I. Vasiliev, S. Ögut, and J.R. Chelikowsky: First-principles density-functional calculations for optical spectra of clusters and nanocrystals, Phys. Rev. B 65, 115416 (2002)
-
(2002)
Phys. Rev. B
, vol.65
, pp. 115416
-
-
Vasiliev, I.1
Ögut, S.2
Chelikowsky, J.R.3
-
89
-
-
0001456831
-
Time-dependent local-density approximation in real time
-
K. Yabana and G.F. Bertsch: Time-dependent local-density approximation in real time, Phys. Rev. B 54, 4484 (1996)
-
(1996)
Phys. Rev. B
, vol.54
, pp. 4484
-
-
Yabana, K.1
Bertsch, G.F.2
-
91
-
-
0001343225
-
Oscillator strengths with pseudopotentials
-
K. Yabana and G.F. Bertsch: Oscillator strengths with pseudopotentials, Phys. Rev. A 58, 2604 (1999)
-
(1999)
Phys. Rev. A
, vol.58
, pp. 2604
-
-
Yabana, K.1
Bertsch, G.F.2
-
92
-
-
0003307262
-
Application of the time-dependent local density approximation to optical activity
-
K. Yabana and G.F. Bertsch: Application of the time-dependent local density approximation to optical activity, Phys. Rev. A 60, 1271 (1999)
-
(1999)
Phys. Rev. A
, vol.60
, pp. 1271
-
-
Yabana, K.1
Bertsch, G.F.2
-
93
-
-
0043269811
-
ime-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein
-
M.A.L Marques, X. López, D. Varsano, A. Castro, and A. Rubio: ime-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein, Phys. Rev. Lett. 90, 258101 (2003)
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 258101
-
-
Marques, M.A.L.1
López, X.2
Varsano, D.3
Castro, A.4
Rubio, A.5
-
94
-
-
0037351976
-
Octopus: A first-principles tool for excited electronion dynamics
-
The code OCTOPUS is available at
-
M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio: Octopus: a first-principles tool for excited electronion dynamics, Comput. Phys. Commun. 151, 60 (2003). The code OCTOPUS is available at http://www.tddft.org/programs/octopus
-
(2003)
Comput. Phys. Commun.
, vol.151
, pp. 60
-
-
Marques, M.A.L.1
Castro, A.2
Bertsch, G.F.3
Rubio, A.4
-
96
-
-
33749045540
-
-
http://www.abinit.org
-
-
-
-
98
-
-
0031571921
-
Exact Kohn-Sham Exchange Potential in Semiconductors
-
M. Städele, J.A. Majewski, P. Vogl, and A. Görling: Exact Kohn-Sham Exchange Potential in Semiconductors, Phys. Rev. Lett. 79, 2089 (1997)
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 2089
-
-
Städele, M.1
Majewski, J.A.2
Vogl, P.3
Görling, A.4
-
100
-
-
0037060307
-
Excitonic Effects in Solids Described by Time-Dependent Density-Functional Theory
-
L. Reining, V. Olevano, A. Rubio, and G. Onida: Excitonic Effects in Solids Described by Time-Dependent Density-Functional Theory, Phys. Rev. Lett. 88, 066404 (2002)
-
(2002)
Phys. Rev. Lett.
, vol.88
, pp. 066404
-
-
Reining, L.1
Olevano, V.2
Rubio, A.3
Onida, G.4
-
101
-
-
0041917414
-
Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory
-
F. Sottile, V. Olevano, and L. Reining: Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory, Phys. Rev. Lett. 91, 056402 (2003)
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 056402
-
-
Sottile, F.1
Olevano, V.2
Reining, L.3
-
102
-
-
0037438549
-
Long-range behavior and frequency dependence of exchange-correlation kernels in solids
-
R. Del Sole, G. Adragna, V. Olevano, and L. Reining: Long-range behavior and frequency dependence of exchange-correlation kernels in solids, Phys. Rev. B 67, 045207 (2003)
-
(2003)
Phys. Rev. B
, vol.67
, pp. 045207
-
-
Del Sole, R.1
Adragna, G.2
Olevano, V.3
Reining, L.4
-
103
-
-
0942288739
-
Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra
-
A. Marini, R. Del Sole, and A. Rubio: Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra, Phys. Rev. Lett. 91, 256402 (2003)
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 256402
-
-
Marini, A.1
Del Sole, R.2
Rubio, A.3
-
104
-
-
0032070791
-
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
-
S. Albrecht, L. Reining, R. Del Sole, and G. Onida: Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors, Phys. Rev. Lett. 80, 4510 (1998)
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 4510
-
-
Albrecht, S.1
Reining, L.2
Del Sole, R.3
Onida, G.4
-
105
-
-
0001276449
-
Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation
-
L.X. Benedict, E.L. Shirley, and R.B. Bohn: Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation, Phys. Rev. Lett. 80, 4514 (1998)
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 4514
-
-
Benedict, L.X.1
Shirley, E.L.2
Bohn, R.B.3
-
106
-
-
0032516988
-
Electron-Hole Excitations in Semiconductors and Insulators
-
M. Rohlfing and S.G. Louie: Electron-Hole Excitations in Semiconductors and Insulators, Phys. Rev. Lett. 81, 2312 (1998)
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 2312
-
-
Rohlfing, M.1
Louie, S.G.2
-
107
-
-
4243810484
-
Electron-hole excitations and optical spectra from first principles
-
M. Rohlfing and S.G. Louie: Electron-hole excitations and optical spectra from first principles, Phys. Rev. B 62, 4927 (2000)
-
(2000)
Phys. Rev. B
, vol.62
, pp. 4927
-
-
Rohlfing, M.1
Louie, S.G.2
-
108
-
-
0037179345
-
Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel
-
Y.H. Kim and A. Görling: Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel, Phys. Rev. Lett. 89, 096402 (2002)
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 096402
-
-
Kim, Y.H.1
Görling, A.2
-
109
-
-
0037101178
-
Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior
-
Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior, Phys. Rev. B 66, 035114 (2002)
-
(2002)
Phys. Rev. B
, vol.66
, pp. 035114
-
-
-
110
-
-
3342914252
-
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
-
X. Gonze, Ph. Ghosez, and R.W. Godby: Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field, Phys. Rev. Lett. 74, 4035 (1995)
-
(1995)
Phys. Rev. Lett.
, vol.74
, pp. 4035
-
-
Gonze, X.1
Ghosez, Ph.2
Godby, R.W.3
-
111
-
-
0005131312
-
Density-Functional Theory of Polar Insulators
-
Density-Functional Theory of Polar Insulators, Phys. Rev. Lett. 78, 294 (1997)
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 294
-
-
-
112
-
-
84988792306
-
Polarization Dependence of the Exchange Energy
-
Polarization Dependence of the Exchange Energy, Phys. Rev. Lett. 78, 2029 (1997)
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 2029
-
-
-
113
-
-
0001507708
-
Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
-
Ph. Ghosez, X. Gonze, and R.W. Godby: Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems, Phys. Rev. B 56, 12811 (1997)
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12811
-
-
Ghosez, Ph.1
Gonze, X.2
Godby, R.W.3
-
114
-
-
12044256522
-
Macroscopic polarization in crystalline dielectrics: The geometric phase approach
-
R. Resta: Macroscopic polarization in crystalliTe dielectrics: the geometric phase approach, Rev. Mod. Phys. 66, 899 (1994)
-
(1994)
Rev. Mod. Phys.
, vol.66
, pp. 899
-
-
Resta, R.1
-
115
-
-
0034664595
-
Real-space, real-time method for the dielectric function
-
G.F. Bertsch, J.-I. Iwata, A. Rubio, and K. Yabana: Real-space, real-time method for the dielectric function, Phys. Rev. B 62, 7998 (2000)
-
(2000)
Phys. Rev. B
, vol.62
, pp. 7998
-
-
Bertsch, G.F.1
Iwata, J.-I.2
Rubio, A.3
Yabana, K.4
-
116
-
-
0035424603
-
Current density functional theory for optical spectra: A polarization functional
-
P.L. de Boeij, F. Kootstra, J.A. Berger, R. van Leeuwen, and J.G. Snijders: Current density functional theory for optical spectra: A polarization functional, J. Chem. Phys. 115, 1995 (2001)
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 1995
-
-
de Boeij, P.L.1
Kootstra, F.2
Berger, J.A.3
van Leeuwen, R.4
Snijders, J.G.5
-
117
-
-
0037439814
-
Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers
-
M. van Faassen, P.L. de Boeij, R. van Leeuwen, J.A. Berger and J.G. Snijders: Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers, J. Chem. Phys. 118, 1044 (2003)
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 1044
-
-
van Faassen, M.1
de Boeij, P.L.2
van Leeuwen, R.3
Berger, J.A.4
Snijders, J.G.5
-
118
-
-
3343014339
-
Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory
-
G. Vignale and W. Kohn: Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory, Phys. Rev. Lett. 77, 2037 (1996)
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 2037
-
-
Vignale, G.1
Kohn, W.2
-
119
-
-
0035794543
-
Multicomponent Density-Functional Theory for Electrons and Nuclei
-
T. Kreibich and E.K.U. Gross: Multicomponent Density-Functional Theory for Electrons and Nuclei, Phys. Rev. Lett. 86, 2984 (2001)
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 2984
-
-
Kreibich, T.1
Gross, E.K.U.2
-
120
-
-
4143131914
-
Multicomponent Density-Functional Theory for Molecules in Strong Laser Pulses
-
PhD Thesis University of Würzburg, Germany
-
T. Kreibich: Multicomponent Density-Functional Theory for Molecules in Strong Laser Pulses, PhD Thesis University of Würzburg, Germany (2000)
-
(2000)
-
-
Kreibich, T.1
-
121
-
-
0000675609
-
Optical absorption of benzene vapour for photon energies from 6 eV to 35 eV
-
E.E. Koch and A. Otto: Optical absorption of benzene vapour for photon energies from 6 eV to 35 eV, Chem. Phys. Lett. 12, 476 (1972)
-
(1972)
Chem. Phys. Lett.
, vol.12
, pp. 476
-
-
Koch, E.E.1
Otto, A.2
-
123
-
-
0034724225
-
Photophysics and optical switching in green fluorescent protein mutants
-
T.M.H. Creemers, A.J. Lock, V. Subramaniam, T.M. Jovin, and S. Völker: Photophysics and optical switching in green fluorescent protein mutants, Proc. Natl. Acad. Sci. U.S.A. 97, 2974 (2000)
-
(2000)
Proc. Natl. Acad. Sci. U.S.A.
, vol.97
, pp. 2974
-
-
Creemers, T.M.H.1
Lock, A.J.2
Subramaniam, V.3
Jovin, T.M.4
Völker, S.5
-
124
-
-
0033021944
-
Three photoconvertible forms of green fluorescent protein identified by spectral hole-burning
-
Three photoconvertible forms of green fluorescent protein identified by spectral hole-burning, Nature Struct. Biol. 6, 557 (1999)
-
(1999)
Nature Struct. Biol.
, vol.6
, pp. 557
-
-
-
125
-
-
37649031807
-
Absorption Spectrum of the Green Fluorescent Protein Chromophore Anion In Vacuo
-
S.B. Nielsen, A. Lapierre, J.U. Andersen, U.V. Pedersen, S. Tomita, and L.H. Andersen: Absorption Spectrum of the Green Fluorescent Protein Chromophore Anion In Vacuo, Phys. Rev. Lett. 87, 228102 (2001)
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 228102
-
-
Nielsen, S.B.1
Lapierre, A.2
Andersen, J.U.3
Pedersen, U.V.4
Tomita, S.5
Andersen, L.H.6
-
126
-
-
84986512474
-
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
-
B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, and M. Karplus: CHARMM: A program for macromolecular energy, minimization, and dynamics calculations, J. Comput. Chem. 2, 187 (1983)
-
(1983)
J. Comput. Chem.
, vol.2
, pp. 187
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
127
-
-
84986513644
-
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
-
M.J. Field, P.A. Bash, and M. Karplus: A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations, J. Comput. Chem. 11, 700 (1990)
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
128
-
-
84962367344
-
Methods and applications of combined quantum mechanical and molecular mechanics potentials
-
ed by K.B. Lipkowitz, D.B. Boyd (VCH, New York)
-
J. Gao: Methods and applications of combined quantum mechanical and molecular mechanics potentials. In Reviews in Computational Chemistry, vol 7, ed by K.B. Lipkowitz, D.B. Boyd (VCH, New York 1995), pp 119-185
-
(1995)
Reviews in Computational Chemistry
, vol.7
, pp. 119-185
-
-
Gao, J.1
-
129
-
-
0842341771
-
Development and use of quantum mechanical molecular models. 76. AM1: A new general purpose quantum mechanical molecular model
-
M.J.S. Dewar, E. Zoebisch, E.F. Healy, and J.J.P. Stewart: Development and use of quantum mechanical molecular models. 76. AM1: A new general purpose quantum mechanical molecular model, J. Am. Chem. Soc. 107, 3902 (1995)
-
(1995)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.2
Healy, E.F.3
Stewart, J.J.P.4
-
130
-
-
33749067068
-
A TDDFT study of excited states of DNA bases and base assemblies, work in progress
-
D.Varsano, A. Castro,M.A.L.Marques, R. Di Felice, and A. Rubio: A TDDFT study of excited states of DNA bases and base assemblies, work in progress
-
-
-
Varsano, D.1
Castro, A.2
Marques, M.A.L.3
Di Felice, R.4
Rubio, A.5
-
131
-
-
0017666766
-
Circular dichroism of the nucleic acid monomers
-
C.A. Sprecher and W.C. Johnson: Circular dichroism of the nucleic acid monomers, Biopolymers 16, 2243 (1977)
-
(1977)
Biopolymers
, vol.16
, pp. 2243
-
-
Sprecher, C.A.1
Johnson, W.C.2
-
132
-
-
0001456998
-
Vapor Spectra and Heats of Vaporization of Some Purine and Pyrimidine Bases
-
L.B. Clark, G.G. Peschel, and I. Tinoco Jr.: Vapor Spectra and Heats of Vaporization of Some Purine and Pyrimidine Bases, J. Phys. Chem. 69, 3615 (1965)
-
(1965)
J. Phys. Chem.
, vol.69
, pp. 3615
-
-
Clark, L.B.1
Peschel, G.G.2
Tinoco Jr., I.3
-
133
-
-
84961985294
-
Theoretical Study of the Photophysics of Adenine in Solution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer
-
B. Mennucci, A. Tonniolo, and J. Tomasi: Theoretical Study of the Photophysics of Adenine in Solution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer, J. Phys. Chem. A 105, 4749 (2001)
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 4749
-
-
Mennucci, B.1
Tonniolo, A.2
Tomasi, J.3
-
134
-
-
0031647311
-
A Theoretical Investigation of the Physical Reason for the Very Different Luminescence Properties of the Two Isomers Adenine and 2-Aminopurine
-
A. Broo: A Theoretical Investigation of the Physical Reason for the Very Different Luminescence Properties of the Two Isomers Adenine and 2-Aminopurine, J. Phys. Chem. A 102, 526 (1998)
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 526
-
-
Broo, A.1
-
135
-
-
34250817103
-
A new mixing of Hartree Fock and local density-functional theories
-
A.D. Becke: A new mixing of Hartree Fock and local density-functional theories, J. Chem. Phys. 98, 1372 (1993)
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
136
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
A.D. Becke: Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98, 5648 (1993)
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
138
-
-
2342477759
-
Ultrafast Excited-State Dynamics in Nucleic Acids
-
C.E. Crespo-Hernandez, B. Cohen, P.M. Hare, and B. Kohler: Ultrafast Excited-State Dynamics in Nucleic Acids, Chem. Rev. 104, 1977 (2004)
-
(2004)
Chem. Rev.
, vol.104
, pp. 1977
-
-
Crespo-Hernandez, C.E.1
Cohen, B.2
Hare, P.M.3
Kohler, B.4
-
139
-
-
0001148540
-
Electronic states and luminescence of nucleic acid systems
-
P.R. Callis: Electronic states and luminescence of nucleic acid systems, Annu. Rev. Phys. Chem. 34 329 (1983)
-
(1983)
Annu. Rev. Phys. Chem.
, vol.34
, pp. 329
-
-
Callis, P.R.1
-
140
-
-
36149009855
-
The Structure of Electronic Excitation Levels in Insulating Crystals
-
G.H. Wannier: The Structure of Electronic Excitation Levels in Insulating Crystals, Phys. Rev. 52, 191 (1937)
-
(1937)
Phys. Rev.
, vol.52
, pp. 191
-
-
Wannier, G.H.1
-
142
-
-
36149005549
-
Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another
-
S.F. Boys: Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another, Rev. Mod. Phys. 32, 296 (1960)
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 296
-
-
Boys, S.F.1
-
143
-
-
3543103556
-
Theory of polarization of crystalline solids
-
R. King-Smith and D. Vanderbilt: Theory of polarization of crystalline solids, Phys. Rev. B 47, 1651 (1993)
-
(1993)
Phys. Rev. B
, vol.47
, pp. 1651
-
-
King-Smith, R.1
Vanderbilt, D.2
-
144
-
-
0033246389
-
Linear scaling electronic structure methods
-
S. Goedecker: Linear scaling electronic structure methods, Rev. Mod. Phys. 71, 1085 (1999)
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1085
-
-
Goedecker, S.1
-
146
-
-
0042528905
-
Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm
-
F. Gygi, J.-L. Fattebert, and E. Schwegler: Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm, Comput. Phys. Comm. 155, 1 (2003)
-
(2003)
Comput. Phys. Comm.
, vol.155
, pp. 1
-
-
Gygi, F.1
Fattebert, J.-L.2
Schwegler, E.3
-
147
-
-
0035796603
-
Optimally localized Wannier functions within the Vanderbilt ultrasoft pseudo-potential formalism
-
L. Bernasconi and P.A. Madden: Optimally localized Wannier functions within the Vanderbilt ultrasoft pseudo-potential formalism, J. Mol. Struct. (THEOCHEM) 544, 49 (2001)
-
(2001)
J. Mol. Struct. (THEOCHEM)
, vol.544
, pp. 49
-
-
Bernasconi, L.1
Madden, P.A.2
-
148
-
-
1442263798
-
Ab initio transport properties of nanostructures from maximally localized Wannier functions
-
A. Calzolari, N. Marzari, I. Souza, and M. Buongiorno Nardelli: Ab initio transport properties of nanostructures from maximally localized Wannier functions, Phys. Rev. B 69, 035108 (2004)
-
(2004)
Phys. Rev. B
, vol.69
, pp. 035108
-
-
Calzolari, A.1
Marzari, N.2
Souza, I.3
Buongiorno Nardelli, M.4
-
149
-
-
0037084851
-
Hubbard-U calculations for Cu from first-principle Wannier functions
-
I. Schnell, G. Czycholl, and C. Albers: Hubbard-U calculations for Cu from first-principle Wannier functions, Phys. Rev. B 65, 075103 (2002)
-
(2002)
Phys. Rev. B
, vol.65
, pp. 075103
-
-
Schnell, I.1
Czycholl, G.2
Albers, C.3
-
151
-
-
0037880482
-
Thermal transport for many-body tight-binding models
-
I. Paul and G. Kotliar: Thermal transport for many-body tight-binding models, Phys. Rev. B 67, 115131 (2003)
-
(2003)
Phys. Rev. B
, vol.67
, pp. 115131
-
-
Paul, I.1
Kotliar, G.2
-
152
-
-
0032066447
-
Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon
-
P.L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello: Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon, Sol. St. Commun. 107, 7 (1998)
-
(1998)
Sol. St. Commun.
, vol.107
, pp. 7
-
-
Silvestrelli, P.L.1
Marzari, N.2
Vanderbilt, D.3
Parrinello, M.4
-
153
-
-
0542423319
-
First-principles Wannier functions of silicon and gallium arsenide
-
P. Fernández, A. Dal Corso, A. Baldereschi, and F. Mauri: First-principles Wannier functions of silicon and gallium arsenide, Phys. Rev. B 55, R1909 (1997)
-
(1997)
Phys. Rev. B
, vol.55
-
-
Fernández, P.1
Dal Corso, A.2
Baldereschi, A.3
Mauri, F.4
-
154
-
-
0031168676
-
Calculation of Wannier functions for zinc-blende-type semiconductors
-
B. Sporkmann and H. Bross: Calculation of Wannier functions for zinc-blende-type semiconductors, J. Phys. Cond. Mat. 9, 5593 (1997)
-
(1997)
J. Phys. Cond. Mat.
, vol.9
, pp. 5593
-
-
Sporkmann, B.1
Bross, H.2
-
156
-
-
0001098002
-
Calculation of Wannier functions for fcc transition metals by Fourier transformation of Bloch functions
-
B. Sporkmann and H. Bross: Calculation of Wannier functions for fcc transition metals by Fourier transformation of Bloch functions, Phys. Rev. B 49, 10869 (1994)
-
(1994)
Phys. Rev. B
, vol.49
, pp. 10869
-
-
Sporkmann, B.1
Bross, H.2
-
157
-
-
1042276650
-
Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu from ab initio Hamiltonians
-
I. Schnell, G. Czycholl, and C. Albers: Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu from ab initio Hamiltonians, Phys. Rev. B 68, 245102 (2003)
-
(2003)
Phys. Rev. B
, vol.68
, pp. 245102
-
-
Schnell, I.1
Czycholl, G.2
Albers, C.3
-
159
-
-
0036576124
-
Tight-binding method modelling of photonic crystal waveguides
-
M. Le Vassor D'yerville, D. Monge, D. Cassagne, and J.P. Albert: Tight-binding method modelling of photonic crystal waveguides, Opt. Quantum Electron. 34, 445 (2002)
-
(2002)
Opt. Quantum Electron.
, vol.34
, pp. 445
-
-
Le Vassor D'yerville, M.1
Monge, D.2
Cassagne, D.3
Albert, J.P.4
-
160
-
-
4243584236
-
Maximally localized Wannier functions for photonic lattices
-
D.M. Whittaker and M.P. Croucher: Maximally localized Wannier functions for photonic lattices, Phys. Rev. B 67, 085204 (2003)
-
(2003)
Phys. Rev. B
, vol.67
, pp. 085204
-
-
Whittaker, D.M.1
Croucher, M.P.2
-
161
-
-
0037294558
-
Defect computations in photonic crystals: A solid state theoretical approach
-
A. García-Martin, D. Hermann, F. Hagmann, K. Busch, and P. Wölfle: Defect computations in photonic crystals: A solid state theoretical approach, Nanotechnology 14, 177 (2003)
-
(2003)
Nanotechnology
, vol.14
, pp. 177
-
-
García-Martin, A.1
Hermann, D.2
Hagmann, F.3
Busch, K.4
Wölfle, P.5
-
162
-
-
0034670892
-
Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen
-
I. Souza, R.M. Martin, N. Marzari, X. Zhao, and D. Vanderbilt: Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen, Phys. Rev. B 62, 15505 (2000)
-
(2000)
Phys. Rev. B
, vol.62
, pp. 15505
-
-
Souza, I.1
Martin, R.M.2
Marzari, N.3
Zhao, X.4
Vanderbilt, D.5
-
163
-
-
18344379950
-
Water Molecule Dipole in the Gas and in the Liquid Phase
-
P.L. Silvestrelli and M. Parrinello: Water Molecule Dipole in the Gas and in the Liquid Phase, Phys. Rev. Lett. 82, 3308 (1999)
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 3308
-
-
Silvestrelli, P.L.1
Parrinello, M.2
-
164
-
-
0142057630
-
Structural, electronic, and bonding properties of liquid water from first principles
-
Structural, electronic, and bonding properties of liquid water from first principles, J. Chem. Phys. 111, 3572 (1999)
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 3572
-
-
-
165
-
-
0034301178
-
Hydrogen Bonding and Dipole Moment of Water at Supercritical Conditions: A First-Principles Molecular Dynamics Study
-
M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, and M. Parrinello: Hydrogen Bonding and Dipole Moment of Water at Supercritical Conditions: A First-Principles Molecular Dynamics Study, Phys. Rev. Lett. 85, 3245 (2000)
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 3245
-
-
Boero, M.1
Terakura, K.2
Ikeshoji, T.3
Liew, C.C.4
Parrinello, M.5
-
166
-
-
1042282458
-
Spontaneous polarization and piezoelectricity in boron nitride nanotubes
-
S. Nakhmanson, A. Calzolari, V. Meunier, J. Bernholc, and M. Buongiorno Nardelli: Spontaneous polarization and piezoelectricity in boron nitride nanotubes, Phys. Rev. B 67, 235406 (2003)
-
(2003)
Phys. Rev. B
, vol.67
, pp. 235406
-
-
Nakhmanson, S.1
Calzolari, A.2
Meunier, V.3
Bernholc, J.4
Buongiorno Nardelli, M.5
-
168
-
-
4243690324
-
Maximally localized generalized Wannier functions for composite energy bands
-
N. Marzari and D. Vanderbilt: Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B 56, 12847 (1997)
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12847
-
-
Marzari, N.1
Vanderbilt, D.2
-
169
-
-
0037080517
-
Maximally localized Wannier functions for entangled energy bands
-
I. Souza, N. Marzari, and D. Vanderbilt: Maximally localized Wannier functions for entangled energy bands, Phys. Rev. B 65, 035109 (2001)
-
(2001)
Phys. Rev. B
, vol.65
, pp. 035109
-
-
Souza, I.1
Marzari, N.2
Vanderbilt, D.3
-
170
-
-
33749066423
-
An integral approach to ab initio electronic transport from maximally-localized Wannier functions
-
by
-
WanT package by A. Calzolari, C. Cavazzoni, N. Marzari, and M. Buongiorno Nardelli: An integral approach to ab initio electronic transport from maximally-localized Wannier functions, http://www.wannier-transport.org
-
WanT Package
-
-
Calzolari, A.1
Cavazzoni, C.2
Marzari, N.3
Buongiorno Nardelli, M.4
-
172
-
-
0001419797
-
Berry-phase theory of proper piezoelectric response
-
D. Vanderbilt: Berry-phase theory of proper piezoelectric response, J. Phys. Chem. Solids. 61, 147 (2000)
-
(2000)
J. Phys. Chem. Solids.
, vol.61
, pp. 147
-
-
Vanderbilt, D.1
-
174
-
-
85084734368
-
-
in Lecture Notes in Physics vvv, ppp (yyyy)
-
K. Stokbro, J. Taylor, M. Brandbyge, and H. Guo: Ab-initio based nonequilibrium Green's function formalism for calculating electron transport in molecular devices, in Lecture Notes in Physics vvv, ppp (yyyy)
-
Ab-initio Based Nonequilibrium Green's Function Formalism for Calculating Electron Transport in Molecular Devices
-
-
Stokbro, K.1
Taylor, J.2
Brandbyge, M.3
Guo, H.4
-
175
-
-
33749078629
-
-
in Lecture Notes in Physics vvv, ppp (yyyy)
-
A. Di Carlo, A. Pecchia, L. Latessa, T. Frauenheim, and G. Seifert: Tight-binding DFT for molecular electronics (gDFTB), in Lecture Notes in Physics vvv, ppp (yyyy)
-
Tight-binding DFT for Molecular Electronics (gDFTB)
-
-
Di Carlo, A.1
Pecchia, A.2
Latessa, L.3
Frauenheim, T.4
Seifert, G.5
-
177
-
-
4243971222
-
Relation between conductivity and transmission matrix
-
D.S. Fischer and P.A. Lee: Relation between conductivity and transmission matrix, Phys. Rev. B 23, 6851 (1981)
-
(1981)
Phys. Rev. B
, vol.23
, pp. 6851
-
-
Fischer, D.S.1
Lee, P.A.2
-
178
-
-
4243888291
-
Electronic transport in extended systems: Application to carbon nanotubes
-
M. Buongiorno Nardelli: Electronic transport in extended systems: Application to carbon nanotubes, Phys. Rev. B 60, 7828 (1999)
-
(1999)
Phys. Rev. B
, vol.60
, pp. 7828
-
-
Buongiorno Nardelli, M.1
-
179
-
-
25544449280
-
Simple scheme for surface-band calculations. I
-
D. Lee and J. Joannopoulos: Simple scheme for surface-band calculations. I, Phys. Rev. B 23, 4988 (1981)
-
(1981)
Phys. Rev. B
, vol.23
, pp. 4988
-
-
Lee, D.1
Joannopoulos, J.2
-
181
-
-
0037091644
-
Density-functional method for nonequilibrium electron transport
-
M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and Kurt Stokbro: Density-functional method for nonequilibrium electron transport, Phys. Rev. B. 65, 165401 (2002)
-
(2002)
Phys. Rev. B.
, vol.65
, pp. 165401
-
-
Brandbyge, M.1
Mozos, J.-L.2
Ordejon, P.3
Taylor, J.4
Stokbro, K.5
-
182
-
-
0035449733
-
Charge transfer and "band lineup" in molecular electronic devices: A chemical and numerical interpretation
-
Y. Xue, S. Datta, and M.A. Ratner: Charge transfer and "band lineup" in molecular electronic devices: A chemical and numerical interpretation, J. Chem. Phys. 115, 4292 (2001)
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4292
-
-
Xue, Y.1
Datta, S.2
Ratner, M.A.3
-
183
-
-
9644267243
-
Hybridization effects and metallicity in small radius carbon nanotubes
-
X. Blase, L.X. Benedict, E.L. Shirley, and S.G. Louie: Hybridization effects and metallicity in small radius carbon nanotubes, Phys. Rev. Lett. 72, 1878 (1994)
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 1878
-
-
Blase, X.1
Benedict, L.X.2
Shirley, E.L.3
Louie, S.G.4
-
184
-
-
0000669861
-
Quantum conductance of carbon nanotubes with defects
-
L. Chico, L.X. Benedict, S.G. Louie, and M. Cohen: Quantum conductance of carbon nanotubes with defects, Phys. Rev. B 54, 2600 (1996)
-
(1996)
Phys. Rev. B
, vol.54
, pp. 2600
-
-
Chico, L.1
Benedict, L.X.2
Louie, S.G.3
Cohen, M.4
-
185
-
-
33749051307
-
First-principle theory of correlated transport through nano-junctions
-
in press
-
A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M. J. Caldas, M. Buongiorno Nardelli, and E. Molinari: First-principle theory of correlated transport through nano-junctions, Phys. Rev. Lett. (2004), in press.
-
(2004)
Phys. Rev. Lett.
-
-
Ferretti, A.1
Calzolari, A.2
Di Felice, R.3
Manghi, F.4
Caldas, M.J.5
Buongiorno Nardelli, M.6
Molinari, E.7
|