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1
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In Silico Prediction of Ligand Binding Energies in Multiple Therapeutic Targets and Diverse Ligand Sets-A Case Study on BACE1, TYK2, HSP90, and PERK Proteins

Frush, Elizabeth Hatcher ; Sekharan, Sivakumar ; Keinan, Shahar

The journal of physical chemistry. B, 31 August 2017, Vol.121(34), pp.8142-8148 [Peer Reviewed Journal]

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Corrigendum: Conjugated polymer with rigid donor poly(para‐divinylphenylamino) backbone and pendant cyanoacetic acid acceptor for dye sensitized solar cells

Fang, Zhen ; Wu, Danlu ; Keinan, Shahar ; Liu, Bin

Journal of Polymer Science Part A: Polymer Chemistry, 01 February 2015, Vol.53(3), pp.512-512 [Peer Reviewed Journal]

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Conjugated polymer with rigid donor poly( para ‐divinylphenylamino) backbone and pendant cyanoacetic acid acceptor for dye sensitized solar cells

Fang, Zhen ; Wu, Danlu ; Keinan, Shahar ; Liu, Bin

Journal of Polymer Science Part A: Polymer Chemistry, 15 October 2014, Vol.52(20), pp.2958-2965 [Peer Reviewed Journal]

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Optimizing single-molecule conductivity of conjugated organic oligomers with carbodithioate linkers

Xing, Yangjun ; Park, Tae-Hong ; Venkatramani, Ravindra ; Keinan, Shahar ; Beratan, David N ; Therien, Michael J ; Borguet, Eric

Journal of the American Chemical Society, 16 June 2010, Vol.132(23), pp.7946-56 [Peer Reviewed Journal]

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5
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Revealing noncovalent interactions

Johnson, Erin R ; Keinan, Shahar ; Mori-Sánchez, Paula ; Contreras-García, Julia ; Cohen, Aron J ; Yang, Weitao

Journal of the American Chemical Society, 12 May 2010, Vol.132(18), pp.6498-506 [Peer Reviewed Journal]

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6
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Evidence for a near-resonant charge transfer mechanism for double-stranded peptide nucleic acid

Venkatramani, Ravindra ; Davis, Kathryn L ; Wierzbinski, Emil ; Bezer, Silvia ; Balaeff, Alexander ; Keinan, Shahar ; Paul, Amit ; Kocsis, Laura ; Beratan, David N ; Achim, Catalina ; Waldeck, David H

Journal of the American Chemical Society, 12 January 2011, Vol.133(1), pp.62-72 [Peer Reviewed Journal]

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7
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Design of Coupled Porphyrin Chromophores with Unusually Large Hyperpolarizabilities

Jiang, Nan ; Zuber, Gérard ; Keinan, Shahar ; Nayak, Animesh ; Yang, Weitao ; Therien, Michael J ; Beratan, David N Energy Frontier Research Centers (Efrc) (United States). Center for Solar Fuels (Unc Efrc) (Corporate Author)

Journal of Physical Chemistry. C, 20 April 2012, Vol.116(17) [Peer Reviewed Journal]

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8
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Effect of backbone flexibility on charge transfer rates in peptide nucleic acid duplexes

Wierzbinski, Emil ; De Leon, Arnie ; Yin, Xing ; Balaeff, Alexander ; Davis, Kathryn L ; Rapireddy, Srinivas ; Reppireddy, Srinivas ; Venkatramani, Ravindra ; Keinan, Shahar ; Ly, Danith H ; Madrid, Marcela ; Beratan, David N ; Achim, Catalina ; Waldeck, David H

Journal of the American Chemical Society, 06 June 2012, Vol.134(22), pp.9335-42 [Peer Reviewed Journal]

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9
Correction to Effect of Backbone Flexibility on Charge Transfer Rates in Peptide Nucleic Acid Duplexes
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Correction to Effect of Backbone Flexibility on Charge Transfer Rates in Peptide Nucleic Acid Duplexes

Wierzbinski, Emil ; de Leon, Arnie ; Yin, Xing ; Balaeff, Alexander ; Davis, Kathryn L. ; Rapireddy, Srinivas ; Venkatramani, Ravindra ; Keinan, Shahar ; Ly, Danith H. ; Madrid, Marcela ; Beratan, David N. ; Achim, Catalina ; Waldeck, David H.

Journal of the American Chemical Society, 08/08/2012, Vol.134(31), pp.13141-13141 [Peer Reviewed Journal]

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Inside Back Cover: Controlled Electropolymerization of Ruthenium(II) Vinylbipyridyl Complexes in Mesoporous Nanoparticle Films of TiO (Angew. Chem. Int. Ed. 19/2014)

Fang, Zhen ; Keinan, Shahar ; Alibabaei, Leila ; Luo, Hanlin ; Ito, Akitaka ; Meyer, Thomas J

Angewandte Chemie, May 5, 2014, Vol.53(19), pp.4977-4977 [Peer Reviewed Journal]

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Controlled Electropolymerization of Ruthenium(II) Vinylbipyridyl Complexes in Mesoporous Nanoparticle Films of TiO 2

Fang, Zhen ; Keinan, Shahar ; Alibabaei, Leila ; Luo, Hanlin ; Ito, Akitaka ; Meyer, Thomas J.

Angewandte Chemie International Edition, 05 May 2014, Vol.53(19), pp.4872-4876 [Peer Reviewed Journal]

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12
Is MD Geometry Sampling Sufficient for Nucleobase Electronic Structure Analysis of ET Reactions? Comparing Classical MD and QM/MM Methods †
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Is MD Geometry Sampling Sufficient for Nucleobase Electronic Structure Analysis of ET Reactions? Comparing Classical MD and QM/MM Methods †

Keinan, Shahar ; Venkatramani, Ravindra ; Balaeff, Alexander ; Beratan, David N.

The Journal of Physical Chemistry C, 12/09/2010, Vol.114(48), pp.20496-20502 [Peer Reviewed Journal]

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13
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Atom transfer radical polymerization preparation and photophysical properties of polypyridylruthenium derivatized polystyrenes

Fang, Zhen ; Ito, Akitaka ; Keinan, Shahar ; Chen, Zuofeng ; Watson, Zoe ; Rochette, Jason ; Kanai, Yosuke ; Taylor, Darlene ; Schanze, Kirk S ; Meyer, Thomas J

Inorganic chemistry, 05 August 2013, Vol.52(15), pp.8511-20 [Peer Reviewed Journal]

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14
Quantitative Symmetry in Structure−Activity Correlations:  The Near C 2 Symmetry of Inhibitor/HIV Protease Complexes
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Quantitative Symmetry in Structure−Activity Correlations:  The Near C 2 Symmetry of Inhibitor/HIV Protease Complexes

Keinan, Shahar ; Avnir, David

Journal of the American Chemical Society, 05/2000, Vol.122(18), pp.4378-4384 [Peer Reviewed Journal]

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15
Quantitative Chirality in Structure−Activity Correlations. Shape Recognition by Trypsin, by the D 2 Dopamine Receptor, and by Cholinesterases
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Quantitative Chirality in Structure−Activity Correlations. Shape Recognition by Trypsin, by the D 2 Dopamine Receptor, and by Cholinesterases

Keinan, Shahar ; Avnir, David

Journal of the American Chemical Society, 06/1998, Vol.120(24), pp.6152-6159 [Peer Reviewed Journal]

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16
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PNA versus DNA: effects of structural fluctuations on electronic structure and hole-transport mechanisms

Hatcher, Elizabeth ; Balaeff, Alexander ; Keinan, Shahar ; Venkatramani, Ravindra ; Beratan, David N

Journal of the American Chemical Society, 03 September 2008, Vol.130(35), pp.11752-61 [Peer Reviewed Journal]

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17
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Varying the electronic structure of surface-bound ruthenium(II) polypyridyl complexes

Ashford, Dennis L ; Brennaman, M Kyle ; Brown, Robert J ; Keinan, Shahar ; Concepcion, Javier J ; Papanikolas, John M ; Templeton, Joseph L ; Meyer, Thomas J

Inorganic chemistry, 20 January 2015, Vol.54(2), pp.460-9 [Peer Reviewed Journal]

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18
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Controlling ground and excited state properties through ligand changes in ruthenium polypyridyl complexes

Ashford, Dennis L ; Glasson, Christopher R K ; Norris, Michael R ; Concepcion, Javier J ; Keinan, Shahar ; Brennaman, M Kyle ; Templeton, Joseph L ; Meyer, Thomas J

Inorganic chemistry, 02 June 2014, Vol.53(11), pp.5637-46 [Peer Reviewed Journal]

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19
Continuous Symmetry Analysis of Tetrahedral/Planar Distortions. Copper Chlorides and Other AB 4 Species
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Continuous Symmetry Analysis of Tetrahedral/Planar Distortions. Copper Chlorides and Other AB 4 Species

Keinan, Shahar ; Avnir, David

Inorganic Chemistry, 01/2001, Vol.40(2), pp.318-323 [Peer Reviewed Journal]

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20
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Nucleic acid charge transfer: Black, white and gray

Venkatramani, Ravindra ; Keinan, Shahar ; Balaeff, Alexander ; Beratan, David N

Coordination Chemistry Reviews, 2011, Vol.255(7), pp.635-648 [Peer Reviewed Journal]

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21
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A free, tricoordinate stannylium cation

Lambert, Joseph B ; Lin, Lijun ; Keinan, Shahar ; Müller, Thomas

Journal of the American Chemical Society, 21 May 2003, Vol.125(20), pp.6022-3 [Peer Reviewed Journal]

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22
Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas−Kuhn Sum Rules
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Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas−Kuhn Sum Rules

Hu, Xiangqian ; Xiao, Dequan ; Keinan, Shahar ; Asselberghs, Inge ; Therien, Michael J. ; Clays, Koen ; Yang, Weitao ; Beratan, David N.

The Journal of Physical Chemistry C, 02/11/2010, Vol.114(5), pp.2349-2359 [Peer Reviewed Journal]

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23
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Molecular design of porphyrin-based nonlinear optical materials

Keinan, Shahar ; Therien, Michael J ; Beratan, David N ; Yang, Weitao

The journal of physical chemistry. A, 27 November 2008, Vol.112(47), pp.12203-7 [Peer Reviewed Journal]

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24
Self-Assembled Electrooptic Superlattices. A Theoretical Study of Multilayer Formation and Response Using Donor−Acceptor, Hydrogen-Bond Building Blocks
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Self-Assembled Electrooptic Superlattices. A Theoretical Study of Multilayer Formation and Response Using Donor−Acceptor, Hydrogen-Bond Building Blocks

Keinan, Shahar ; Ratner, Mark A. ; Marks, Tobin J.

Chemistry of Materials, 05/2004, Vol.16(10), pp.1848-1854 [Peer Reviewed Journal]

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25
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Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework

Keinan, Shahar ; Hu, Xiangqian ; Beratan, David N ; Yang, Weitao

The journal of physical chemistry. A, 11 January 2007, Vol.111(1), pp.176-81 [Peer Reviewed Journal]

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26
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Excited state enhancement of non-linear optical response in the push–pull imide and diimide chromophores

Keinan, Shahar ; Ratner, Mark A ; Marks, Tobin J

Chemical Physics Letters, 2006, Vol.417(4), pp.293-296 [Peer Reviewed Journal]

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27
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Role of nucleobase energetics and nucleobase interactions in single-stranded peptide nucleic acid charge transfer

Paul, Amit ; Bezer, Silvia ; Venkatramani, Ravindra ; Kocsis, Laura ; Wierzbinski, Emil ; Balaeff, Alexander ; Keinan, Shahar ; Beratan, David N ; Achim, Catalina ; Waldeck, David H

Journal of the American Chemical Society, 13 May 2009, Vol.131(18), pp.6498-507 [Peer Reviewed Journal]

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28
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Molecular zippers – designing a supramolecular system

Keinan, Shahar ; Ratner, Mark A ; Marks, Tobin J

Chemical Physics Letters, 2004, Vol.392(4), pp.291-296 [Peer Reviewed Journal]

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29
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NCIPLOT: a program for plotting non-covalent interaction regions

Contreras-García, Julia ; Johnson, Erin R ; Keinan, Shahar ; Chaudret, Robin ; Piquemal, Jean-Philip ; Beratan, David N ; Yang, Weitao

Journal of chemical theory and computation, 08 March 2011, Vol.7(3), pp.625-632 [Peer Reviewed Journal]

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30
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Prospects and Challenges of Phospholipid-Based Prodrugs

Markovic, Milica ; Ben-Shabat, Shimon ; Keinan, Shahar ; Aponick, Aaron ; Zimmermann, Ellen M ; Dahan, Arik

Pharmaceutics, 01 November 2018, Vol.10(4) [Peer Reviewed Journal]

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31
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Controlled Electropolymerization of Ruthenium(II) Vinylbipyridyl Complexes in Mesoporous Nanoparticle Films of TiO 2

Fang, Zhen ; Keinan, Shahar ; Alibabaei, Leila ; Luo, Hanlin ; Ito, Akitaka ; Meyer, Thomas J.

Angewandte Chemie, 05 May 2014, Vol.126(19), pp.4972-4976 [Peer Reviewed Journal]

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32
Innenrücktitelbild: Controlled Electropolymerization of Ruthenium(II) Vinylbipyridyl Complexes in Mesoporous Nanoparticle Films of TiO 2 (Angew. Chem. 19/2014)
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Innenrücktitelbild: Controlled Electropolymerization of Ruthenium(II) Vinylbipyridyl Complexes in Mesoporous Nanoparticle Films of TiO 2 (Angew. Chem. 19/2014)

Fang, Zhen ; Keinan, Shahar ; Alibabaei, Leila ; Luo, Hanlin ; Ito, Akitaka ; Meyer, Thomas J.

Angewandte Chemie, 05/05/2014, Vol.126(19), pp.5077-5077 [Peer Reviewed Journal]

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33
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Lipidic prodrug approach for improved oral drug delivery and therapy

Markovic, Milica ; Ben‐Shabat, Shimon ; Keinan, Shahar ; Aponick, Aaron ; Zimmermann, Ellen M. ; Dahan, Arik

Medicinal Research Reviews, March 2019, Vol.39(2), pp.579-607 [Peer Reviewed Journal]

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34
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Computational design and experimental characterization of a novel β-common receptor inhibitory peptide

Kilar, Cody R ; Sekharan, Sivakumar ; Sautina, Larysa ; Diao, Yanpeng ; Keinan, Shahar ; Shen, Yong ; Bungert, Jorg ; Mohandas, Rajesh ; Segal, Mark S

Peptides, June 2018, Vol.104, pp.1-6 [Peer Reviewed Journal]

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35
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Activation of the β‐common receptor by erythropoietin impairs acetylcholine‐mediated vasodilation in mouse mesenteric arterioles

Kilar, Cody R. ; Diao, Yanpeng ; Sautina, Larysa ; Sekharan, Sivakumar ; Keinan, Shahar ; Carpino, Bianca ; Conrad, Kirk P. ; Mohandas, Rajesh ; Segal, Mark S.

Physiological Reports, June 2018, Vol.6(12), pp.n/a-n/a [Peer Reviewed Journal]

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36
Ultrafast Formation of a Long-Lived Charge-Separated State in a Ru-Loaded Poly(3-hexylthiophene) Light-Harvesting Polymer
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Ultrafast Formation of a Long-Lived Charge-Separated State in a Ru-Loaded Poly(3-hexylthiophene) Light-Harvesting Polymer

Wang, Li ; Puodziukynaite, Egle ; Grumstrup, Erik M. ; Brown, Aaron C. ; Keinan, Shahar ; Schanze, Kirk S. ; Reynolds, John R. ; Papanikolas, John M.

The Journal of Physical Chemistry Letters, 07/18/2013, Vol.4(14), pp.2269-2273 [Peer Reviewed Journal]

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37
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Steering electrons on moving pathways

Beratan, David N ; Skourtis, Spiros S ; Balabin, Ilya A ; Balaeff, Alexander ; Keinan, Shahar ; Venkatramani, Ravindra ; Xiao, Dequan

Accounts of chemical research, 20 October 2009, Vol.42(10), pp.1669-78 [Peer Reviewed Journal]

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