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@Article{ henderson2006,
author = "T Henderson and G Fagas and E Hyde and J C Greer",
title = "Determination of complex absorbing potentials from the electron self-energy",
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volume = "125",
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@Article{ vici2004,
author = "P Delaney and J C Greer",
title = "Correlated electron transport in molecular electronics",
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volume = "93",
number = "3",
year = "2004",
pages = "036805--1--4"
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@Article{ shanealkane,
author = "S McDermott and C B George and G Fagas and J C Greer and M A Ratner",
title = "Tunnel currents across silane diamines/dithiols and alkane diamines/dithiols; a comparative computational study",
journal = "J. Phys. Chem. C",
volume = "113",
year = "2009",
pages = "744--750"
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@Article{ diamond,
author = "P Delaney and J C Greer and A Larsson",
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journal = "Nano Lett.",
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@Article{ multiref,
author = "W Gy\H{o}rffy and R J Bartlett and J C Greer",
title = "Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations.",
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number = "6",
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author = "A Scott and D B Janes",
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title = "Thermal Stability of Precursors for Atomic Layer Deposition of TiO(2), ZrO(2), and HfO(2): An Ab Initio Study of alpha-Hydrogen Abstraction in Bis-cyclopentadienyl Dimethyl Complexes.",
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@Article{ williams_nlo,
Author = "D J Williams",
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@Book{ chemla_nlo,
title = "Nonlinear Optical Properties of Organic Molecules and Crystals",
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Author = "N J Long and P R Raithby and P Zanello",
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@Article{ golden,
author = "I Yeriskin and S McDermott and R J Bartlett and G Fagas and J C Greer",
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author = "S Datta",
title = "Quantum Transport: Atom to Transistor",
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school = {Tyndall National Institute, University College Cork}
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school = {Tyndall National Institute, University College Cork}
year = {2001}
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@PhDThesis{ stern,
author = "Eric Stern",
title = "Label-free sensing with semiconducting nanowires",
school = "Yale University",
year = "2007"
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@Article{ xuedatta2001,
author = "Y Xue and S Datta and M A Ratner",
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title = "Charge transfer and ``band lineup'' in molecular electronic devices: A chemical and numerical interpretation",
publisher = "AIP",
year = "2001",
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keywords = "molecular electronics, charge exchange, GTO calculations, Fermi level, density functional theory",
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doi = "10.1063/1.1391253"
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title = "Fermi level alignment in molecular nanojunctions and its relation to charge transfer",
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@Article{ Stadler2010,
title = "Conformation dependence of charge transfer and level alignment in nitrobenzene junctions with pyridyl anchor groups",
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}
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Volume = "{278}",
Number = "{5336}",
Pages = "{252--254}",
ISSN = "{0036-8075}",
Unique-ID = "{ISI:A1997YA56400034}"
}
@Article{ Malen2010,
Author = "J A Malen and S K Yee and Segalman R and A Majumdar",
Title = "{Fundamentals of energy transport, energy conversion, and thermal properties in organic-inorganic heterojunctions}",
Journal = "{Chem Phys Lett}",
Year = "{2010}",
Volume = "{491}",
Number = "{4-6}",
Pages = "{109--122}",
DOI = "{10.1016/j.cplett.2010.03.028}"
}
@Article{ Malen2009,
abstract = "Transport in metal-molecule-metal junctions is defined by the alignment and coupling of molecular orbitals with continuum electronic states in the metal contacts. Length-dependent changes in molecular orbital alignment and coupling with contact states were probed via measurements and comparisons of thermopower (S) of a series of phenylenes and alkanes with varying binding groups. S increases linearly with length for phenylenediames and phenylenedithiols while it decreases linearly in alkanedithiols. Comparison of these data suggests that the molecular backbone determines the length dependence of S, while the binding group determines the zero length or contact S. Transport in phenylenes was dominated by the highest occupied molecular orbital (HOMO), which aligns closer to the Fermi energy of the contacts as approximately L(-1), but becomes more decoupled from them as approximately e(-L). In contrast, the decreasing trend in S for alkanedithiols suggests that transmission is largely affected by gold-sulfur metal induced gap states residing between the HOMO and lowest unoccupied molecular orbital.",
author = "J Malen and P Doak and K Baheti and T D Tilley and R Segalman and A Majumdar",
doi = "10.1021/nl803814f",
file = ":D$\backslash$:/papers/molecular switches/nl803814f.pdf:pdf",
issn = "1530-6984",
journal = "Nano letters",
keywords = "Metal Nanoparticles, Metal Nanoparticles: chemistry, Metals, Metals: chemistry, Models, Chemical, Models, Molecular, Models, Statistical, Models, Theoretical, Molecular Conformation, Nanotechnology, Nanotechnology: methods, Sulfhydryl Compounds, Sulfhydryl Compounds: chemistry",
number = "3",
pages = "1164--9",
pmid = "19239204",
title = "{Identifying the length dependence of orbital alignment and contact coupling in molecular heterojunctions.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/19239204",
volume = "9",
year = "2009"
}
@Article{ Malen2009transport,
abstract = "Transport fluctuations and variations in a series of metal-molecule-metal junctions were quantified through measurements of their thermopower. Thiol bound aromatic molecules of various lengths and degrees of freedom were chosen to understand the magnitude and origins of the variations. Junction thermopower was determined by measuring the voltage difference across molecules trapped between two gold contacts held at different temperatures. While any given measurement was remarkably stable, the breadth of distributions from repeated measurements implies variations in the offset of the highest occupied molecular orbital (HOMO) relative to the Fermi Energy of the contacts, similar in magnitude to the nominal offset itself. Statistical analysis of data shows that these variations are born at the junction formation, increase with molecular length, and are dominated by variations in contact geometry and orbital hybridization, as well as intermolecular interactions.",
author = "J Malen and P Doak and K Baheti and T D Tilley and A Majumdar and R Segalman",
doi = "10.1021/nl9013875",
file = ":D$\backslash$:/papers/molecular switches/nl9013875(5).pdf:pdf",
issn = "1530-6992",
journal = "Nano letters",
number = "10",
pages = "3406--12",
pmid = "19711966",
title = "{The nature of transport variations in molecular heterojunction electronics.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/19711966",
volume = "9",
year = "2009"
}
@Article{ elbing_diodes,
Author = "M Elbing and R Ochs and M Koentopp and M Fischer and C {von Hanisch} and F Weigend and F Evers and HB Weber and M Mayor",
Title = "{A single-molecule diode}",
Journal = "{Proceedings Of The National Academy Of Sciences Of The United States Of America}",
Year = "{2005}",
Volume = "{102}",
Number = "{25}",
Pages = "{8815--8820}",
DOI = "{10.1073/pnas.0408888102}",
ISSN = "{0027-8424}",
Unique-ID = "{ISI:000230049500007}"
}
pages = {510 - 514},
year = {1995}
issn = {0009-2614}
doi = {DOI: 10.1016/S0009-2614(95)01276-1},
}
@Article{ sandstrom,
Author = "J Sandstrom",
Title = "{Statoc And Dynamic Stereochemistry Of Push-Pull And Strained Ethylenes}",
Journal = "{Topics In Stereochemistry}",
Year = "{1983}",
Volume = "{14}",
Pages = "{83--181}",
ISSN = "{0082-500X}",
Unique-ID = "{ISI:A1983RC37700002}"
}
@Article{ forni,
Author = "A Forni and R Destro",
Title = "{Electron density investigation of a push-pull ethylene(C14H12NO2 center dot H2O) by x-ray diffraction at T=21 K}",
Journal = "{Chemistry-A European Journal}",
Year = "{2003}",
Volume = "{9}",
Number = "{22}",
Pages = "{5528--5537}",
ISSN = "{0947-6539}",
Unique-ID = "{ISI:000186886800011}"
}
@Article{ doi:10.1021/ja051332c,
author = "G M Morales and P Jiang and S Yuan and Y Lee and A Sanchez and W You and L Yu",
title = "Inversion of the Rectifying Effect in Diblock Molecular Diodes by Protonation",
journal = "Journal of the American Chemical Society",
volume = "127",
number = "30",
pages = "10456--10457",
year = "2005",
doi = "10.1021/ja051332c",
URL = "http://pubs.acs.org/doi/abs/10.1021/ja051332c",
}
@Article{ Tao2006,
abstract = "Building an electronic device using individual molecules is one of the ultimate goals in nanotechnology. To achieve this it will be necessary to measure, control and understand electron transport through molecules attached to electrodes. Substantial progress has been made over the past decade and we present here an overview of some of the recent advances. Topics covered include molecular wires, two-terminal switches and diodes, three-terminal transistor-like devices and hybrid devices that use various different signals (light, magnetic fields, and chemical and mechanical signals) to control electron transport in molecules. We also discuss further issues, including molecule-electrode contacts, local heating- and current-induced instabilities, stochastic fluctuations and the development of characterization tools.",
author = "N J Tao",
doi = "10.1038/nnano.2006.130",
file = ":D$\backslash$:/papers/molecular switches/nnano.2006.130review.pdf:pdf",
issn = "1748-3395",
journal = "Nature Nanotechnology",
keywords = "Electron Transport, Microelectrodes, Models, Chemical, Nanostructures, Nanostructures: chemistry, Nanostructures: ultrastructure, Nanotechnology, Nanotechnology: instrumentation, Semiconductors",
number = "3",
pages = "173--81",
pmid = "18654182",
title = "{Electron transport in molecular junctions.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/20379983",
volume = "1",
year = "2006"
}
@Article{ joachimratner,
abstract = {The field of molecular electronics comprises a fundamental set of issues concerning the electronic response of molecules as parts of a mesoscopic structure and a technology-facing area of science. We will overview some important aspects of these subfields. The most advanced ideas in the field involve the use of molecules as individual logic or memory units and are broadly based on using the quantum state space of the molecule. Current work in molecular electronics usually addresses molecular junction transport, where the molecule acts as a barrier for incoming electrons: This is the fundamental Landauer idea of "conduction as scattering" generalized to molecular junction structures. Another point of view in terms of superexchange as a guiding mechanism for coherent electron transfer through the molecular bridge is discussed. Molecules generally exhibit relatively strong vibronic coupling. The last section of this overview focuses on vibronic effects, including inelastic electron tunneling spectroscopy, hysteresis in junction charge transport, and negative differential resistance in molecular transport junctions.},
author = "C Joachim and M A Ratner",
doi = "10.1073/pnas.0500075102",
file = ":D$\backslash$:/papers/molecular switches/PNAS-2005-Joachim-review.pdf:pdf",
issn = "0027-8424",
journal = "Proceedings of the National Academy of Sciences of the United States of America",
keywords = "Biological Transport, Computers, Molecular, Electron Transport, Electronics, Models, Theoretical, Nanotechnology",
number = "25",
pages = "8801--8",
pmid = "15956192",
title = "{Molecular electronics: some views on transport junctions and beyond.}",
url = "http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=1157019&tool=pmcentrez&rendertype=abstract",
volume = "102",
year = "2005"
}
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author = "Reed M A",
author1 = "Zhou C",
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author3 = "Burgin T P",
author4 = "Tour J M",
title = "",
journal = "Science",
volume = "278",
pages = "252",
year = "1997"
}
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author = "Park H",
author1 = "Park J",
author2 = "Lim A K L",
author3 = "Anderson E H",
author4 = "Alivisatos A P",
author5 = "McEuen P L",
title = "",
journal = "Nature",
volume = "407",
pages = "57",
year = "2000"
}
@Article{ xutao,
author = "Xu B Q",
author1 = "Tao N J J",
title = "",
journal = "Science",
volume = "301",
pages = "1221",
year = "2003"
}
@Article{ Basch2005,
abstract = "Metal/molecule/metal transport junctions can transport charge in the elastic scattering (Landauer) regime if the injection gap is large and the molecule is relatively short. Stochastic switching and broad conduction peak distributions have been observed in such junctions. We examine the effect of altering interface geometry on transport, using density functional calculations. For most structures, variations in conductance of order 0-300\% are found, but when an atomic wire of Au binds to the molecule, symmetry changes can modify currents by a factor of 10(3).",
author = "H Basch and R Cohen and M A Ratner",
doi = "10.1021/nl050702s",
file = ":D$\backslash$:/papers/molecular switches/nlb\_basch\_interface\_geo.pdf:pdf",
issn = "1530-6984",
journal = "Nano letters",
number = "9",
pages = "1668--75",
pmid = "16159203",
title = "{Interface geometry and molecular junction conductance: geometric fluctuation and stochastic switching.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/16159203",
volume = "5",
year = "2005"
}
@Article{ Venkataraman2006,
author = "L Venkataraman and J E Klare and I W Tam and C Nuckolls and M S Hybertsen and M L Steigerwald",
doi = "10.1021/nl052373+",
file = ":D$\backslash$:/papers/molecular switches/nanolet\_venk\_2006.pdf:pdf",
issn = "1530-6984",
journal = "Nano letters",
number = "3",
pages = "458--62",
pmid = "16522042",
title = "{Single-molecule circuits with well-defined molecular conductance.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/16522042",
volume = "6",
year = "2006"
}
@Article{ Venkataraman2007latha,
author = "L Venkataraman and Y S Park and A C Whalley and C Nuckolls and M S Hybertsen and M L Steigerwald",
doi = "10.1021/nl062923j",
file = ":D$\backslash$:/papers/molecular switches/nanolett\_venka\_2007pdf:",
issn = "1530-6984",
journal = "Nano letters",
number = "2",
pages = "502--6",
pmid = "17253760",
title = "{Electronics and chemistry: varying single-molecule junction conductance using chemical substituents.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/17253760",
volume = "7",
year = "2007"
}
@Article{ Venkataraman2006nature,
author = "L Venkataraman and J E Klare and C Nuckolls and M S Hybertsen and M L Steigerwald",
doi = "10.1038/nature05037",
file = ":D$\backslash$:/papers/molecular switches/nature05037\_venka.pdf:pdf",
issn = "1476-4687",
journal = "Nature",
number = "7105",
pages = "904--7",
pmid = "16929295",
title = "{Dependence of single-molecule junction conductance on molecular conformation.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/16929295",
volume = "442",
year = "2006"
}
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author = "E Kleinpeter and Sabrina Klod and Wolf-Dieter Rudorf",
doi = "10.1021/jo0496345",
file = ":D$\backslash$:/papers/molecular switches/jo0496345.pdf:pdf",
issn = "0022-3263",
journal = "The Journal of organic chemistry",
number = "13",
pages = "4317--29",
pmid = "15202885",
title = "{Electronic state of push-pull alkenes: an experimental dynamic NMR and theoretical ab initio MO study.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/15202885",
volume = "69",
year = "2004"
}
@Article{ Gundlach2007,
author = "L Gundlach and R Ernstorfer and F Willig",
affiliation = "Hahn-Meitner-Institute Berlin SE4 Dynamics of Interfacial Reactions 14109 Berlin Germany",
title = "Dynamics of photoinduced electron transfer from adsorbed molecules into solids",
journal = "Applied Physics A: Materials Science and Processing",
publisher = "Springer Berlin / Heidelberg",
issn = "0947-8396",
keyword = "Physics and Astronomy",
pages = "481--495",
volume = "88",
issue = "3",
url = "http://dx.doi.org/10.1007/s00339-007-4054-1",
note = "10.1007/s00339-007-4054-1",
year = "2007"
}
@Article{ Reddy2007,
author = "Pramod Reddy and Sung-Yeon Jang and Rachel a Segalman and Arun Majumdar",
doi = "10.1126/science.1137149",
file = ":D$\backslash$:/papers/molecular switches/Science-2007-Reddy-thermo.pdf:pdf",
issn = "1095-9203",
journal = "Science (New York, N.Y.)",
number = "5818",
pages = "1568--71",
pmid = "17303718",
title = "{Thermoelectricity in molecular junctions.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/17303718",
volume = "315",
year = "2007"
}
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author = "Xiao X. Y.",
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title = "",
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pages = "267",
year = "2004"
}
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author = "Eliseo Ruiz and Dennis R. Salahub and Alberto Vela",
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year = "1996",
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title = "Generalized Gradient Approximation Made Simple",
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}
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author = "J. L. Oudar and D. S. Chemla",
collaboration = "",
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publisher = "AIP",
year = "1977",
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doi = "10.1063/1.434213"
}
@Article{ LDA,
title = "Accurate and simple analytic representation of the electron-gas correlation energy",
author = "John P. Perdew and Yue Wang",
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numpages = "5",
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author = "Galperin M.",
author1 = "Ratner M. A.",
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}
@Article{ Nitzan2003,
abstract = "Molecular conductance junctions are structures in which single molecules or small groups of molecules conduct electrical current between two electrodes. In such junctions, the connection between the molecule and the electrodes greatly affects the current-voltage characteristics. Despite several experimental and theoretical advances, including the understanding of simple systems, there is still limited correspondence between experimental and theoretical studies of these systems.",
author = "Abraham Nitzan and Mark a Ratner",
doi = "10.1126/science.1081572",
file = ":D$\backslash$:/papers/molecular switches/Science-2003-Nitzan-1384-9.pdf:pdf",
issn = "1095-9203",
journal = "Science (New York, N.Y.)",
number = "5624",
pages = "1384--9",
pmid = "12775831",
title = "{Electron transport in molecular wire junctions.}",
url = "http://www.ncbi.nlm.nih.gov/pubmed/12775831",
volume = "300",
year = "2003"
}
@Article{ Segalman2009,
author = "Chenggang Tao and Jibin Sun and Xiaowei Zhang and Ryan Yamachika and Daniel Wegner and Yasaman Bahri and Georgy Samsonidze and Marvin L. Cohen and Steven G. Louie and T. Don Tilley and Rachel A. Segalman and Michael F. Crommie",
title = "Spatial Resolution of a Type II Heterojunction in a Single Bipolar Molecule",
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}
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author = "Rick A. Kendall and Jr. {Thom H. Dunning} and Robert J. Harrison",
collaboration = "",
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publisher = "AIP",
year = "1992",
journal = "The Journal of Chemical Physics",
volume = "96",
number = "9",
pages = "6796--6806",
keywords = "AFFINITY, ATOMS, WAVE FUNCTIONS, MOLECULES, HYDROGEN, BORON, CARBON, OXYGEN, FLUORINE, ANIONS, COUPLING, CONFIGURATION INTERACTION, ACCURACY, QUANTUM CHEMISTRY",
url = "http://link.aip.org/link/?JCP/96/6796/1",
doi = "10.1063/1.462569"
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author={Qin Zhang and Wei Zhao and Seabaugh, A.},
journal={Electron Device Letters, IEEE}, title={Low-subthreshold-swing tunnel transistors},
year={2006},
volume={27},
number={4},
pages={ 297 - 300},
keywords={ MOSFET devices; field-effect interband tunnel transistors; silicon-on-insulator; subthreshold swing; tunnel junction; MOSFET; semiconductor device models; semiconductor junctions; silicon-on-insulator; tunnel transistors;},
doi={10.1109/LED.2006.871855},
ISSN={0741-3106},}
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title = {Conserving $GW$ scheme for nonequilibrium quantum transport in molecular contacts},
author = {Thygesen, K S and Rubio, A },
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publisher = {American Physical Society}
}
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title = {Impact of Exchange-Correlation Effects on the $IV$ Characteristics of a Molecular Junction},
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}
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title = {Electronic correlation in nanoscale junctions: Comparison of the GW approximation to a numerically exact solution of the single-impurity Anderson model},
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}
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author={B Muralidharan and L Siddiqui and A W Ghosh},
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year={2008},
}
@article{ davidson,
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Eigenvectors of Large Real-Symmetric Matrices}},
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Year = {{1975}},
Volume = {{17}},
Number = {{1}},
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ISSN = {{0021-9991}},
Unique-ID = {{ISI:A1975V476800007}},
}
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title = "Non-Hermitian electronic theory and applications to clusters",
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volume = "368",
number = "1",
pages = "1 - 117",
year = "2002",
note = "",
issn = "0370-1573",
doi = "DOI: 10.1016/S0370-1573(02)00143-6",
url = "http://www.sciencedirect.com/science/article/B6TVP-45TY719-1/2/22dc40876ffa99fc51019188e06dc150",
author = "R Santra and L S Cederbaum",
keywords = "Clusters",
keywords = "Valence ionization",
keywords = "Resonance states",
keywords = "Ab initio calculations"
}
@Article{bk,
title = {Electron transport through correlated molecules computed using the time-independent Wigner function: Two critical tests},
author = {B\^aldea, I and K\"oppel, H },
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number = {11},
pages = {115315},
numpages = {9},
year = {2008},
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publisher = {American Physical Society}
}
@article{datta_tutorial,
author={S Datta},
title={Electrical resistance: an atomistic view},
journal={Nanotechnology},
volume={15},
number={7},