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51

Risk factors for death from different types of stroke

Neaton, James D., Wentworth, Deborah N., Cutler, Jeffrey, Stamler, Jeremiah, Kuller, Lewis

Journal:

Annals of Epidemiology

Year:

1993

Language:

english

File:

PDF, 760 KB

english, 1993

52

Charge Separation via Strain in Silicon Nanowires

Wu, Zhigang, Neaton, J. B., Grossman, Jeffrey C.

Journal:

Year:

2009

Language:

english

File:

PDF, 2.32 MB

english, 2009

53

Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon

Bernardi, Marco, Vigil-Fowler, Derek, Lischner, Johannes, Neaton, Jeffrey B., Louie, Steven G.

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 1.22 MB

english, 2014

54

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

Lin, Li-Chiang, Lee, Kyuho, Gagliardi, Laura, Neaton, Jeffrey B., Smit, Berend

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 3.01 MB

english, 2014

55

Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites

Poloni, Roberta, Lee, Kyuho, Berger, Robert F., Smit, Berend, Neaton, Jeffrey B.

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 795 KB

english, 2014

56

Density functional theory based calculation of small-polaron mobility in hematite

Adelstein, Nicole, Neaton, Jeffrey B., Asta, Mark, De Jonghe, Lutgard C.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 772 KB

english, 2014

57

Quantitative Current–Voltage Characteristics in Molecular Junctions from First Principles

Darancet, Pierre, Widawsky, Jonathan R., Choi, Hyoung Joon, Venkataraman, Latha, Neaton, Jeffrey B.

Journal:

Year:

2012

Language:

english

File:

PDF, 3.18 MB

english, 2012

58

Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional

Tamblyn, Isaac, Refaely-Abramson, Sivan, Neaton, Jeffrey B., Kronik, Leeor

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

59

Determination of Energy Level Alignment and Coupling Strength in 4,4′-Bipyridine Single-Molecule Junctions

Kim, Taekyeong, Darancet, Pierre, Widawsky, Jonathan R., Kotiuga, Michele, Quek, Su Ying, Neaton, Jeffrey B., Venkataraman, Latha

Journal:

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

60

Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS 2 , WS 2 , and Their Bilayer Heterostructures

Liu, Kai, Yan, Qimin, Chen, Michelle, Fan, Wen, Sun, Yinghui, Suh, Joonki, Fu, Deyi, Lee, Sangwook, Zhou, Jian, Tongay, Sefaattin, Ji, Jie, Neaton, Jeffrey B., Wu, Junqiao

Journal:

Year:

2014

Language:

english

File:

PDF, 945 KB

english, 2014

61

Phosphonic Acid Adsorbates Tune the Surface Potential of TiO 2 in Gas and Liquid Environments

Rivest, Jessy B., Li, Guo, Sharp, Ian D., Neaton, Jeffrey B., Milliron, Delia J.

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 564 KB

english, 2014

62

Ligand-Assisted Enhancement of CO 2 Capture in Metal–Organic Frameworks

Poloni, Roberta, Smit, Berend, Neaton, Jeffrey B.

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 1.68 MB

english, 2012

63

Simulation of Nanostructured Materials for Solar Energy Conversion

Kanai, Yosuke, Neaton, Jeffrey, Grossman, Jeffrey

Journal:

Computing in Science & Engineering

Year:

2011

Language:

english

File:

PDF, 1.27 MB

english, 2011

64

Inverse Rectification in Donor–Acceptor Molecular Heterojunctions

Yee, Shannon K., Sun, Jibin, Darancet, Pierre, Tilley, T. Don, Majumdar, Arun, Neaton, Jeffrey B., Segalman, Rachel A.

Journal:

Year:

2011

Language:

english

File:

PDF, 3.93 MB

english, 2011

65

Using Molecular Design to Control the Performance of Hydrogen-Producing Polymer-Brush-Modified Photocathodes

Cedeno, Diana, Krawicz, Alexandra, Doak, Peter, Yu, Min, Neaton, Jeffrey B., Moore, Gary F.

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 729 KB

english, 2014

66

Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center

Liu, Zhen-Fei, Wei, Sujun, Yoon, Hongsik, Adak, Olgun, Ponce, Ingrid, Jiang, Yivan, Jang, Woo-Dong, Campos, Luis M., Venkataraman, Latha, Neaton, Jeffrey B.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.85 MB

english, 2014

67

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

Kim, Jihan, Lin, Li-Chiang, Lee, Kyuho, Neaton, Jeffrey B., Smit, Berend

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.94 MB

english, 2014

68

Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy

Drisdell, Walter S., Poloni, Roberta, McDonald, Thomas M., Long, Jeffrey R., Smit, Berend, Neaton, Jeffrey B., Prendergast, David, Kortright, Jeffrey B.

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 2.02 MB

english, 2013

69

Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation

Yang, Shenyuan, Prendergast, David, Neaton, Jeffrey B.

Journal:

Year:

2012

Language:

english

File:

PDF, 1.69 MB

english, 2012

70

Harnessing Chemical Raman Enhancement for Understanding Organic Adsorbate Binding on Metal Surfaces

Zayak, Alexey T., Choo, Hyuck, Hu, Ying S., Gargas, Daniel J., Cabrini, Stefano, Bokor, Jeffrey, Schuck, P. James, Neaton, Jeffrey B.

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 3.01 MB

english, 2012

71

First-principles studies of proton-Ba interactions in doped LaPO4

Adelstein, Nicole, Neaton, Jeffrey B., Asta, Mark, De Jonghe, Lutgard C.

Journal:

Journal of Materials Chemistry

Year:

2012

Language:

english

File:

PDF, 610 KB

english, 2012

72

Methane storage capabilities of diamond analogues

Haranczyk, Maciej, Lin, Li-Chiang, Lee, Kyuho, Martin, Richard L., Neaton, Jeffrey B., Smit, Berend

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.37 MB

english, 2013

73

Ligand Coupling Symmetry Correlates with Thermopower Enhancement in Small-Molecule/Nanocrystal Hybrid Materials

Lynch, Jared, Kotiuga, Michele, Doan-Nguyen, Vicky V. T., Queen, Wendy L., Forster, Jason D., Schlitz, Ruth A., Murray, Christopher B., Neaton, Jeffrey B., Chabinyc, Michael L., Urban, Jeffrey J.

Journal:

Year:

2014

Language:

english

File:

PDF, 5.31 MB

english, 2014

74

Single-molecule junctions: Thermoelectricity at the gate

Neaton, Jeffrey B.

Journal:

Nature Nanotechnology

Year:

2014

Language:

english

File:

PDF, 672 KB

english, 2014

75

calculations for closed-shell molecules

Lischner, Johannes, Sharifzadeh, Sahar, Deslippe, Jack, Neaton, Jeffrey B., Louie, Steven G.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 375 KB

english, 2014

76

Quantum Confinement and Electronic Properties of Tapered Silicon Nanowires

Wu, Zhigang, Neaton, J. B., Grossman, Jeffrey C.

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 1.46 MB

english, 2008

77

Algorithm for efficient elastic transport calculations for arbitrary device geometries

Mason, Douglas J., Prendergast, David, Neaton, Jeffrey B., Heller, Eric J.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 2.73 MB

english, 2011

78

approach

Tamblyn, Isaac, Darancet, Pierre, Quek, Su Ying, Bonev, Stanimir A., Neaton, Jeffrey B.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 284 KB

english, 2011

79

Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene

Sharifzadeh, Sahar, Wong, Cathy Y., Wu, Hao, Cotts, Benjamin L., Kronik, Leeor, Ginsberg, Naomi S., Neaton, Jeffrey B.

Journal:

Advanced Functional Materials

Year:

2015

Language:

english

File:

PDF, 2.92 MB

english, 2015

80

Tuning the electronic structure of SrTiO3/SrFeO3−x superlattices via composition and vacancy control

Berger, Robert F., Broberg, Daniel P., Neaton, Jeffrey B.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.17 MB

english, 2014

81

Competing Thermodynamic and Dynamic Factors Select Molecular Assemblies on a Gold Surface

Haxton, Thomas K., Zhou, Hui, Tamblyn, Isaac, Eom, Daejin, Hu, Zonghai, Neaton, Jeffrey B., Heinz, Tony F., Whitelam, Stephen

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

82

Nonlinear variations in the electronic structure of II–VI and III–V wurtzite semiconductors with biaxial strain

Yang, Shenyuan, Prendergast, David, Neaton, Jeffrey B.

Journal:

Applied Physics Letters

Year:

2011

Language:

english

File:

PDF, 645 KB

english, 2011

83

First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst

Yu, Jie, Yan, Qimin, Chen, Wei, Jain, Anubhav, Neaton, Jeffrey B., Persson, Kristin A.

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 982 KB

english, 2015

84

Mn 2 V 2 O 7 : An Earth Abundant Light Absorber for Solar Water Splitting

Yan, Qimin, Li, Guo, Newhouse, Paul F., Yu, Jie, Persson, Kristin A., Gregoire, John M., Neaton, Jeffrey B.

Journal:

Advanced Energy Materials

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

85

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Lee, Kyuho, Howe, Joshua D., Lin, Li-Chiang, Smit, Berend, Neaton, Jeffrey B.

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 2.16 MB

english, 2015

86

Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach

Liu, Zhen-Fei, Neaton, Jeffrey B.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 939 KB

english, 2014

87

Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission

Coto, Pedro B., Sharifzadeh, Sahar, Neaton, Jeffrey B., Thoss, Michael

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 4.22 MB

english, 2015

88

Controlling the Thermoelectric Properties of Thiophene-Derived Single-Molecule Junctions

Chang, William B., Mai, Cheng-Kang, Kotiuga, Michele, Neaton, Jeffrey B., Bazan, Guillermo C., Segalman, Rachel A.

Journal:

Chemistry of Materials

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

89

Numerical integration for ab initio many-electron self energy calculations within the GW approximation

Liu, Fang, Lin, Lin, Vigil-Fowler, Derek, Lischner, Johannes, Kemper, Alexander F., Sharifzadeh, Sahar, da Jornada, Felipe H., Deslippe, Jack, Yang, Chao, Neaton, Jeffrey B., Louie, Steven G.

Journal:

Journal of Computational Physics

Year:

2015

Language:

english

File:

PDF, 669 KB

english, 2015

90

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches

Witte, Jonathon, Goldey, Matthew, Neaton, Jeffrey B., Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 2.30 MB

english, 2015

91

Markers of inflammation and activation of coagulation are associated with anaemia in antiretroviral-treated HIV disease

Borges, Álvaro H., Weitz, Jeffrey I., Collins, Gary, Baker, Jason V., Lévy, Yves, Davey, Richard T., Phillips, Andrew N., Neaton, James D., Lundgren, Jens D., Deeks, Steven G.

Journal:

Year:

2014

Language:

english

File:

PDF, 312 KB

english, 2014

92

Ab initio study of hot electrons in GaAs

Bernardi, Marco, Vigil-Fowler, Derek, Ong, Chin Shen, Neaton, Jeffrey B., Louie, Steven G.

Journal:

Proceedings of the National Academy of Sciences

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

93

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

Egger, David A., Liu, Zhen-Fei, Neaton, Jeffrey B., Kronik, Leeor

Journal:

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

94

Single-molecule diodes with high rectification ratios through environmental control

Capozzi, Brian, Xia, Jianlong, Adak, Olgun, Dell, Emma J., Liu, Zhen-Fei, Taylor, Jeffrey C., Neaton, Jeffrey B., Campos, Luis M., Venkataraman, Latha

Journal:

Nature Nanotechnology

Year:

2015

Language:

english

File:

PDF, 4.66 MB

english, 2015

95

Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals

Bernardi, Marco, Mustafa, Jamal, Neaton, Jeffrey B., Louie, Steven G.

Journal:

Nature Communications

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

96

CO 2 induced phase transitions in diamine-appended metal–organic frameworks

Vlaisavljevich, Bess, Odoh, Samuel O., Schnell, Sondre K., Dzubak, Allison L., Lee, Kyuho, Planas, Nora, Neaton, Jeffrey B., Gagliardi, Laura, Smit, Berend

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 1.51 MB

english, 2015

97

Adsorption-Induced Solvent-Based Electrostatic Gating of Charge Transport through Molecular Junctions

Kotiuga, Michele, Darancet, Pierre, Arroyo, Carlos R., Venkataraman, Latha, Neaton, Jeffrey B.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.34 MB

english, 2015

98

Probing the mechanism of CO 2 capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy

Drisdell, Walter S., Poloni, Roberta, McDonald, Thomas M., Pascal, Tod A., Wan, Liwen F., Pemmaraju, C. Das, Vlaisavljevich, Bess, Odoh, Samuel O., Neaton, Jeffrey B., Long, Jeffrey R., Prendergast, D

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.28 MB

english, 2015

99

Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions

Li, Yajing, Zolotavin, Pavlo, Doak, Peter, Kronik, Leeor, Neaton, Jeffrey B., Natelson, Douglas

Journal:

Year:

2016

Language:

english

File:

PDF, 2.57 MB

english, 2016

100

Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation

Zhou, Lan, Yan, Qimin, Yu, Jie, Jones, Ryan J. R., Becerra-Stasiewicz, Natalie, Suram, Santosh K., Shinde, Aniketa, Guevarra, Dan, Neaton, Jeffrey B., Persson, Kristin A., Gregoire, John M.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.26 MB

english, 2016