-
2
-
-
0003405496
-
-
U.S. Energy Information Administration: Washington, DC.
-
Annual Energy Review; U.S. Energy Information Administration: Washington, DC, 2012.
-
(2012)
Annual Energy Review
-
-
-
3
-
-
84863229720
-
Polymer Solar Cells
-
Li, G.; Zhu, R.; Yang, Y. Polymer Solar Cells Nat. Photon. 2012, 6, 153-161
-
(2012)
Nat. Photon.
, vol.6
, pp. 153-161
-
-
Li, G.1
Zhu, R.2
Yang, Y.3
-
4
-
-
84860763046
-
Recent Development of Push-Pull Conjugated Polymers for Bulk-Heterojunction Photovoltaics: Rational Design and Fine Tailoring of Molecular Structures
-
Duan, C.; Huang, F.; Cao, Y. Recent Development of Push-Pull Conjugated Polymers for Bulk-Heterojunction Photovoltaics: Rational Design and Fine Tailoring of Molecular Structures J. Mater. Chem. 2012, 22, 10416-10434
-
(2012)
J. Mater. Chem.
, vol.22
, pp. 10416-10434
-
-
Duan, C.1
Huang, F.2
Cao, Y.3
-
5
-
-
0022594397
-
Two-Layer Organic Photovoltaic Cell
-
Tang, C. W. Two-Layer Organic Photovoltaic Cell Appl. Phys. Lett. 1986, 48, 183
-
(1986)
Appl. Phys. Lett.
, vol.48
, pp. 183
-
-
Tang, C.W.1
-
6
-
-
0029483704
-
Polymer photovoltaic cells: Enhanced efficiencies via a network of internal donor-acceptor heterojunctions
-
Yu, G.; Gao, J.; Hummelen, J. C.; Wudul, F.; Heeger, A. J. Polymer Photovoltaic Cells: Enhanced Efficiencies via a Network of Internal Donor-Acceptor Heterojunctions Science 1995, 270, 1789-1791 (Pubitemid 126635480)
-
(1995)
Science
, vol.270
, Issue.5243
, pp. 1789-1791
-
-
Yu, G.1
Gao, J.2
Hummelen, J.C.3
Wudl, F.4
Heeger, A.J.5
-
7
-
-
77956948185
-
A New Class of Semiconducting Polymers for Bulk Heterojunction Solar Cells with Exceptionally High Performance
-
Liang, Y.; Yu, L. A New Class of Semiconducting Polymers for Bulk Heterojunction Solar Cells with Exceptionally High Performance Acc. Chem. Res. 2010, 43, 1227-1236
-
(2010)
Acc. Chem. Res.
, vol.43
, pp. 1227-1236
-
-
Liang, Y.1
Yu, L.2
-
8
-
-
84866405451
-
Enhanced Power-Conversion Efficiency in Polymer Solar Cells Using an Inverted Device Structure
-
He, Z.; Zhong, C.; Su, S.; Xu, M.; Wu, H.; Cao, Y. Enhanced Power-Conversion Efficiency in Polymer Solar Cells Using an Inverted Device Structure Nat. Photon. 2012, 6, 593-597
-
(2012)
Nat. Photon.
, vol.6
, pp. 593-597
-
-
He, Z.1
Zhong, C.2
Su, S.3
Xu, M.4
Wu, H.5
Cao, Y.6
-
9
-
-
84875818028
-
Factors Limiting Device Efficiency in Organic Photovoltaics
-
Janssen, R. A. J.; Nelson, J. Factors Limiting Device Efficiency in Organic Photovoltaics Adv. Mater. 2012, 25, 1847-1858
-
(2012)
Adv. Mater.
, vol.25
, pp. 1847-1858
-
-
Janssen, R.A.J.1
Nelson, J.2
-
10
-
-
84862909277
-
Rational Design of High Performance Conjugated Polymers for Organic Solar Cells
-
Zhou, H.; Yang, L.; You, W. Rational Design of High Performance Conjugated Polymers for Organic Solar Cells Macromolecules 2012, 45, 607-632
-
(2012)
Macromolecules
, vol.45
, pp. 607-632
-
-
Zhou, H.1
Yang, L.2
You, W.3
-
11
-
-
79952231623
-
π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications
-
Facchetti, A. π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications Chem. Mater. 2010, 23, 733-758
-
(2010)
Chem. Mater.
, vol.23
, pp. 733-758
-
-
Facchetti, A.1
-
12
-
-
84855322193
-
Research Progress on Polymer Heterojunction Solar Cells
-
Wang, Y.; Wei, W.; Liu, X.; Gu, Y. Research Progress on Polymer Heterojunction Solar Cells Sol. Energ. Mat. Sol. Cells 2012, 98, 129-145
-
(2012)
Sol. Energ. Mat. Sol. Cells
, vol.98
, pp. 129-145
-
-
Wang, Y.1
Wei, W.2
Liu, X.3
Gu, Y.4
-
13
-
-
78649715323
-
Donor-Acceptor Block Copolymers for Photovoltaic Applications
-
Sommer, M.; Huettner, S.; Thelakkat, M. Donor-Acceptor Block Copolymers for Photovoltaic Applications J. Mater. Chem. 2010, 20, 10788-10797
-
(2010)
J. Mater. Chem.
, vol.20
, pp. 10788-10797
-
-
Sommer, M.1
Huettner, S.2
Thelakkat, M.3
-
14
-
-
84860502673
-
Calculating the Efficiency of Exciton Dissociation at the Interface between a Conjugated Polymer and an Electron Acceptor
-
Baranovskii, S. D.; Wiemer, M.; Nenashev, A. V.; Jansson, F.; Gebhard, F. Calculating the Efficiency of Exciton Dissociation at the Interface between a Conjugated Polymer and an Electron Acceptor J. Phys. Chem. Lett. 2012, 3, 1214-1221
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 1214-1221
-
-
Baranovskii, S.D.1
Wiemer, M.2
Nenashev, A.V.3
Jansson, F.4
Gebhard, F.5
-
15
-
-
84858341576
-
The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors
-
Bakulin, A. A.; Rao, A.; Pavelyev, V. G.; van Loosdrecht, P. H. M.; Pshenichnikov, M. S.; Niedzialek, D.; Cornil, J.; Beljonne, D.; Friend, R. H. The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors Science 2012, 335, 1340-1344
-
(2012)
Science
, vol.335
, pp. 1340-1344
-
-
Bakulin, A.A.1
Rao, A.2
Pavelyev, V.G.3
Van Loosdrecht, P.H.M.4
Pshenichnikov, M.S.5
Niedzialek, D.6
Cornil, J.7
Beljonne, D.8
Friend, R.H.9
-
16
-
-
79952144538
-
Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices
-
Beljonne, D.; Cornil, J.; Muccioli, L.; Zannoni, C.; Brédas, J.-L.; Castet, F. Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices Chem. Mater. 2011, 23, 591-609
-
(2011)
Chem. Mater.
, vol.23
, pp. 591-609
-
-
Beljonne, D.1
Cornil, J.2
Muccioli, L.3
Zannoni, C.4
Brédas, J.-L.5
Castet, F.6
-
17
-
-
80053371105
-
The Speed Limit for Sequential Charge Hopping in Molecular Materials
-
Troisi, A. The Speed Limit for Sequential Charge Hopping in Molecular Materials Org. Electron. 2011, 12, 1988-1991
-
(2011)
Org. Electron.
, vol.12
, pp. 1988-1991
-
-
Troisi, A.1
-
18
-
-
84860351735
-
Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption
-
Li, Y. Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption Acc. Chem. Res. 2012, 45, 723-733
-
(2012)
Acc. Chem. Res.
, vol.45
, pp. 723-733
-
-
Li, Y.1
-
19
-
-
84864211161
-
The Relative Importance of Domain Size, Domain Purity and Domain Interfaces to the Performance of Bulk-Heterojunction Organic Photovoltaics
-
Lyons, B. P.; Clarke, N.; Groves, C. The Relative Importance of Domain Size, Domain Purity and Domain Interfaces to the Performance of Bulk-Heterojunction Organic Photovoltaics Energy Environ. Sci. 2012, 5, 7657-7663
-
(2012)
Energy Environ. Sci.
, vol.5
, pp. 7657-7663
-
-
Lyons, B.P.1
Clarke, N.2
Groves, C.3
-
20
-
-
77955822350
-
Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity
-
Vehoff, T.; Baumeier, B.; Troisi, A.; Andrienko, D. Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity J. Am. Chem. Soc. 2010, 132, 11702-11708
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 11702-11708
-
-
Vehoff, T.1
Baumeier, B.2
Troisi, A.3
Andrienko, D.4
-
21
-
-
77954777864
-
Organic Semiconductors: Impact of Disorder at Different Timescales
-
McMahon, D. P.; Troisi, A. Organic Semiconductors: Impact of Disorder at Different Timescales ChemPhysChem 2010, 11, 2067-2074
-
(2010)
ChemPhysChem
, vol.11
, pp. 2067-2074
-
-
McMahon, D.P.1
Troisi, A.2
-
22
-
-
84871291914
-
Hot Charge-Transfer Excitons Set the Time Limit for Charge Separation at Donor/Acceptor Interfaces in Organic Photovoltaics
-
Jailaubekov, A. E.; Willard, A. P.; Tritsch, J. R.; Chan, W.-L.; Sai, N.; Gearba, R.; Kaake, L. G.; Williams, K. J.; Leung, K.; Rossky, P. J. Hot Charge-Transfer Excitons Set the Time Limit for Charge Separation at Donor/Acceptor Interfaces in Organic Photovoltaics Nat. Mater. 2012, 12, 66-73
-
(2012)
Nat. Mater.
, vol.12
, pp. 66-73
-
-
Jailaubekov, A.E.1
Willard, A.P.2
Tritsch, J.R.3
Chan, W.-L.4
Sai, N.5
Gearba, R.6
Kaake, L.G.7
Williams, K.J.8
Leung, K.9
Rossky, P.J.10
-
23
-
-
84875144952
-
Effects of Impurities on Operational Mechanism of Organic Bulk Heterojunction Solar Cells
-
Kaake, L.; Dang, X.-D.; Leong, W. L.; Zhang, Y.; Heeger, A.; Nguyen, T.-Q. Effects of Impurities on Operational Mechanism of Organic Bulk Heterojunction Solar Cells Adv. Mater. 2013, 25, 1706-1712
-
(2013)
Adv. Mater.
, vol.25
, pp. 1706-1712
-
-
Kaake, L.1
Dang, X.-D.2
Leong, W.L.3
Zhang, Y.4
Heeger, A.5
Nguyen, T.-Q.6
-
24
-
-
78649873609
-
Recombination Dynamics as a Key Determinant of Open Circuit Voltage in Organic Bulk Heterojunction Solar Cells: A Comparison of Four Different Donor Polymers
-
Maurano, A.; Hamilton, R.; Shuttle, C. G.; Ballantyne, A. M.; Nelson, J.; O'Regan, B.; Zhang, W.; McCulloch, I.; Azimi, H.; Morana, M. Recombination Dynamics as a Key Determinant of Open Circuit Voltage in Organic Bulk Heterojunction Solar Cells: A Comparison of Four Different Donor Polymers Adv. Mater. 2010, 22, 4987-4992
-
(2010)
Adv. Mater.
, vol.22
, pp. 4987-4992
-
-
Maurano, A.1
Hamilton, R.2
Shuttle, C.G.3
Ballantyne, A.M.4
Nelson, J.5
O'Regan, B.6
Zhang, W.7
McCulloch, I.8
Azimi, H.9
Morana, M.10
-
25
-
-
79954489164
-
Excited States and Optical Absorption of Small Semiconducting Clusters: Dopants, Defects and Charging
-
Fischer, S. A.; Isborn, C. M.; Prezhdo, O. V. Excited States and Optical Absorption of Small Semiconducting Clusters: Dopants, Defects and Charging Chem. Sci. 2011, 2, 400-406
-
(2011)
Chem. Sci.
, vol.2
, pp. 400-406
-
-
Fischer, S.A.1
Isborn, C.M.2
Prezhdo, O.V.3
-
26
-
-
84857288749
-
Influence of Side Chains on Geminate and Bimolecular Recombination in Organic Solar Cells
-
Massip, S.; Oberhumer, P. M.; Tu, G.; Albert-Seifried, S.; Huck, W. T. S.; Friend, R. H.; Greenham, N. C. Influence of Side Chains on Geminate and Bimolecular Recombination in Organic Solar Cells J. Phys. Chem. C 2011, 115, 25046-25055
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 25046-25055
-
-
Massip, S.1
Oberhumer, P.M.2
Tu, G.3
Albert-Seifried, S.4
Huck, W.T.S.5
Friend, R.H.6
Greenham, N.C.7
-
28
-
-
50249144189
-
Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery
-
Rajan, K. Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery Annu. Rev. Mater. Res. 2008, 38, 299-322
-
(2008)
Annu. Rev. Mater. Res.
, vol.38
, pp. 299-322
-
-
Rajan, K.1
-
29
-
-
80052385807
-
From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal
-
Sokolov, A. N.; Atahan-Evrenk, S.; Mondal, R.; Akkerman, H. B.; Sánchez-Carrera, R. S.; Granados-Focil, S.; Schrier, J.; Mannsfeld, S. C. B.; Zoombelt, A. P.; Bao, Z. From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal Nat. Commun. 2011, 2, 437-8
-
(2011)
Nat. Commun.
, vol.2
, pp. 437-438
-
-
Sokolov, A.N.1
Atahan-Evrenk, S.2
Mondal, R.3
Akkerman, H.B.4
Sánchez-Carrera, R.S.5
Granados-Focil, S.6
Schrier, J.7
Mannsfeld, S.C.B.8
Zoombelt, A.P.9
Bao, Z.10
-
30
-
-
84255161575
-
Tuning Charge Transport in Solution-Sheared Organic Semiconductors Using Lattice Strain
-
Giri, G.; Verploegen, E.; Mannsfeld, S. C. B.; Atahan-Evrenk, S.; Kim, D. H.; Lee, S. Y.; Becerril, H. A.; Aspuru-Guzik, A.; Toney, M. F.; Bao, Z. Tuning Charge Transport in Solution-Sheared Organic Semiconductors Using Lattice Strain Nature 2011, 480, 504-508
-
(2011)
Nature
, vol.480
, pp. 504-508
-
-
Giri, G.1
Verploegen, E.2
Mannsfeld, S.C.B.3
Atahan-Evrenk, S.4
Kim, D.H.5
Lee, S.Y.6
Becerril, H.A.7
Aspuru-Guzik, A.8
Toney, M.F.9
Bao, Z.10
-
31
-
-
77249145493
-
Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b:2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor
-
Sánchez-Carrera, R. S.; Atahan, S.; Schrier, J.; Aspuru-Guzik, A. Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b:2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor J. Phys. Chem. C 2010, 114, 2334-2340
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 2334-2340
-
-
Sánchez-Carrera, R.S.1
Atahan, S.2
Schrier, J.3
Aspuru-Guzik, A.4
-
32
-
-
84856763665
-
Computational Screening of Perovskite Metal Oxides for Optimal Solar Light Capture
-
Castelli, I. E.; Olsen, T.; Datta, S.; Landis, D. D.; Dahl, S.; Thygesen, K. S.; Jacobsen, K. W. Computational Screening of Perovskite Metal Oxides for Optimal Solar Light Capture Energy Environ. Sci. 2012, 5, 5814-5819
-
(2012)
Energy Environ. Sci.
, vol.5
, pp. 5814-5819
-
-
Castelli, I.E.1
Olsen, T.2
Datta, S.3
Landis, D.D.4
Dahl, S.5
Thygesen, K.S.6
Jacobsen, K.W.7
-
33
-
-
84870039726
-
New Cubic Perovskites for One- and Two-Photon Water Splitting Using the Computational Materials Repository
-
Castelli, I. E.; Landis, D. D.; Thygesen, K. S.; Dahl, S.; Chorkendorff, I.; Jaramillo, T. F.; Jacobsen, K. W. New Cubic Perovskites for One- and Two-Photon Water Splitting Using the Computational Materials Repository Energy Environ. Sci. 2012, 5, 9034-9043
-
(2012)
Energy Environ. Sci.
, vol.5
, pp. 9034-9043
-
-
Castelli, I.E.1
Landis, D.D.2
Thygesen, K.S.3
Dahl, S.4
Chorkendorff, I.5
Jaramillo, T.F.6
Jacobsen, K.W.7
-
34
-
-
84871289626
-
First Principles High Throughput Screening of Oxynitrides for Water-Splitting Photocatalysts
-
Wu, Y.; Lazic, P.; Hautier, G.; Persson, K. First Principles High Throughput Screening of Oxynitrides for Water-Splitting Photocatalysts Energy Environ. Sci. 2013, 6, 157-168
-
(2013)
Energy Environ. Sci.
, vol.6
, pp. 157-168
-
-
Wu, Y.1
Lazic, P.2
Hautier, G.3
Persson, K.4
-
35
-
-
84860381390
-
Tailored Redox Functionality of Small Organics for Pseudocapacitive Electrodes
-
Burkhardt, S. E.; Lowe, M. A.; Conte, S.; Zhou, W.; Qian, H.; Rodríguez-Calero, G. G.; Gao, J.; Hennig, R. G.; Abruña, H. D. Tailored Redox Functionality of Small Organics for Pseudocapacitive Electrodes Energy Environ. Sci. 2012, 5, 7176
-
(2012)
Energy Environ. Sci.
, vol.5
, pp. 7176
-
-
Burkhardt, S.E.1
Lowe, M.A.2
Conte, S.3
Zhou, W.4
Qian, H.5
Rodríguez-Calero, G.G.6
Gao, J.7
Hennig, R.G.8
Abruña, H.D.9
-
36
-
-
84867519658
-
Computational Design of New Refrigerant Fluids Based on Environmental, Safety, and Thermodynamic Characteristics
-
Kazakov, A.; McLinden, M. O.; Frenkel, M. Computational Design of New Refrigerant Fluids Based on Environmental, Safety, and Thermodynamic Characteristics Ind. Eng. Chem. Res. 2012, 51, 12537-12548
-
(2012)
Ind. Eng. Chem. Res.
, vol.51
, pp. 12537-12548
-
-
Kazakov, A.1
McLinden, M.O.2
Frenkel, M.3
-
37
-
-
80055000221
-
High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells
-
Martsinovich, N.; Troisi, A. High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells J. Phys. Chem. C 2011, 115, 11781-11792
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 11781-11792
-
-
Martsinovich, N.1
Troisi, A.2
-
38
-
-
84865189101
-
Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
-
Kim, J.; Lin, L.-C.; Martin, R. L.; Swisher, J. A.; Haranczyk, M.; Smit, B. Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation Langmuir 2012, 28, 11914-11919
-
(2012)
Langmuir
, vol.28
, pp. 11914-11919
-
-
Kim, J.1
Lin, L.-C.2
Martin, R.L.3
Swisher, J.A.4
Haranczyk, M.5
Smit, B.6
-
40
-
-
84862684553
-
In Silico Screening of Carbon-Capture Materials
-
Lin, L.-C.; Berger, A. H.; Martin, R. L.; Kim, J.; Swisher, J. A.; Jariwala, K.; Rycroft, C. H.; Bhown, A. S.; Deem, M. W.; Haranczyk, M. In Silico Screening of Carbon-Capture Materials Nat. Mater. 2012, 11, 633-641
-
(2012)
Nat. Mater.
, vol.11
, pp. 633-641
-
-
Lin, L.-C.1
Berger, A.H.2
Martin, R.L.3
Kim, J.4
Swisher, J.A.5
Jariwala, K.6
Rycroft, C.H.7
Bhown, A.S.8
Deem, M.W.9
Haranczyk, M.10
-
41
-
-
84868524778
-
Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations
-
Martin, R. L.; Willems, T. F.; Lin, L.-C.; Kim, J.; Swisher, J. A.; Smit, B.; Haranczyk, M. Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations ChemPhysChem 2012, 13, 3595-3597
-
(2012)
ChemPhysChem
, vol.13
, pp. 3595-3597
-
-
Martin, R.L.1
Willems, T.F.2
Lin, L.-C.3
Kim, J.4
Swisher, J.A.5
Smit, B.6
Haranczyk, M.7
-
42
-
-
84863012812
-
Large-Scale Screening of Hypothetical Metal-Organic Frameworks
-
Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Large-Scale Screening of Hypothetical Metal-Organic Frameworks Nat. Mater. 2011, 4, 83-89
-
(2011)
Nat. Mater.
, vol.4
, pp. 83-89
-
-
Wilmer, C.E.1
Leaf, M.2
Lee, C.Y.3
Farha, O.K.4
Hauser, B.G.5
Hupp, J.T.6
Snurr, R.Q.7
-
43
-
-
84869456777
-
Inverse Design of Molecules with Optimal Reactivity Properties: Acidity of 2-Naphthol Derivatives
-
De Vleeschouwer, F.; Yang, W.; Beratan, D. N.; Geerlings, P.; De Proft, F. Inverse Design of Molecules With Optimal Reactivity Properties: Acidity of 2-Naphthol Derivatives Phys. Chem. Chem. Phys. 2012, 14, 16002-16013
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 16002-16013
-
-
De Vleeschouwer, F.1
Yang, W.2
Beratan, D.N.3
Geerlings, P.4
De Proft, F.5
-
44
-
-
84856512353
-
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
-
Rupp, M.; Tkatchenko, A.; Müller, K. R.; Lilienfeld, von, O. A. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning Phys. Rev. Lett. 2012, 108, 058301
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 058301
-
-
Rupp, M.1
Tkatchenko, A.2
Müller, K.R.3
Lilienfeld Von, O.A.4
-
45
-
-
28844462494
-
Variational Particle Number Approach for Rational Compound Design
-
von Lilienfeld, O. A.; Lins, R. D.; Rothlisberger, U. Variational Particle Number Approach for Rational Compound Design Phys. Rev. Lett. 2005, 95, 153002
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 153002
-
-
Von Lilienfeld, O.A.1
Lins, R.D.2
Rothlisberger, U.3
-
46
-
-
33750193383
-
Molecular Grand-Canonical Ensemble Density Functional Theory and Exploration of Chemical Space
-
von Lilienfeld, O. A.; Tuckerman, M. E. Molecular Grand-Canonical Ensemble Density Functional Theory and Exploration of Chemical Space J. Chem. Phys. 2006, 125, 154104
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 154104
-
-
Von Lilienfeld, O.A.1
Tuckerman, M.E.2
-
47
-
-
33847093903
-
Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework
-
DOI 10.1021/jp0646168
-
Keinan, S.; Hu, X.; Beratan, D. N.; Yang, W. Designing Molecules with Optimal Properties Using the Linear Combination of Atomic Potentials Approach in an AM1 Semiempirical Framework J. Phys. Chem. A 2007, 111, 176-181 (Pubitemid 46277961)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.1
, pp. 176-181
-
-
Keinan, S.1
Hu, X.2
Beratan, D.N.3
Yang, W.4
-
48
-
-
49749108601
-
A Gradient-Directed Monte Carlo Approach to Molecular Design
-
Hu, X.; Beratan, D. N.; Yang, W. A Gradient-Directed Monte Carlo Approach to Molecular Design J. Chem. Phys. 2008, 129, 064102
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 064102
-
-
Hu, X.1
Beratan, D.N.2
Yang, W.3
-
49
-
-
49149112707
-
Inverse Molecular Design in a Tight-Binding Framework
-
Xiao, D.; Yang, W.; Beratan, D. N. Inverse Molecular Design in a Tight-Binding Framework J. Chem. Phys. 2008, 129, 044106
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 044106
-
-
Xiao, D.1
Yang, W.2
Beratan, D.N.3
-
50
-
-
33644959798
-
Designing Molecules by Optimizing Potentials
-
Wang, M.; Hu, X.; Beratan, D. N.; Yang, W. Designing Molecules by Optimizing Potentials J. Am. Chem. Soc. 2006, 128, 3228-3232
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 3228-3232
-
-
Wang, M.1
Hu, X.2
Beratan, D.N.3
Yang, W.4
-
51
-
-
34547881899
-
Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory
-
von Lilienfeld, O. A.; Tuckerman, M. E. Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory J. Chem. Theory Comput. 2007, 3, 1083-1090
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1083-1090
-
-
Von Lilienfeld, O.A.1
Tuckerman, M.E.2
-
52
-
-
84870720323
-
Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis
-
Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G. Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis Comput. Mater. Sci. 2013, 68, 314-319
-
(2013)
Comput. Mater. Sci.
, vol.68
, pp. 314-319
-
-
Ong, S.P.1
Richards, W.D.2
Jain, A.3
Hautier, G.4
-
53
-
-
16244388286
-
Virtual exploration of the small-molecule chemical universe below 160 daltons
-
DOI 10.1002/anie.200462457
-
Fink, T.; Bruggesser, H.; Reymond, J.-L. Virtual Exploration of the Small-Molecule Chemical Universe Below 160 Da Angew. Chem. 2005, 44, 1504-1508 (Pubitemid 40460043)
-
(2005)
Angewandte Chemie - International Edition
, vol.44
, Issue.10
, pp. 1504-1508
-
-
Fink, T.1
Bruggesser, H.2
Reymond, J.-L.3
-
54
-
-
77957920721
-
Chemical Space as a Source for New Drugs
-
Reymond, J. L.; van Deursen, R.; Blum, L. C.; Ruddigkeit, L. Chemical Space as a Source for New Drugs MedChemComm 2010, 1, 30-38
-
(2010)
MedChemComm
, vol.1
, pp. 30-38
-
-
Reymond, J.L.1
Van Deursen, R.2
Blum, L.C.3
Ruddigkeit, L.4
-
55
-
-
34247194965
-
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
-
DOI 10.1021/ci600423u
-
Fink, T.; Reymond, J.-L. Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery J. Chem. Inf. Model. 2007, 47, 342-353 (Pubitemid 46615939)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.2
, pp. 342-353
-
-
Fink, T.1
Raymond, J.-L.2
-
56
-
-
80052346613
-
Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics
-
Olivares-Amaya, R.; Amador-Bedolla, C.; Hachmann, J.; Atahan-Evrenk, S.; Sánchez-Carrera, R. S.; Vogt, L.; Aspuru-Guzik, A. Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics Energy Environ. Sci. 2011, 4, 4849-4861
-
(2011)
Energy Environ. Sci.
, vol.4
, pp. 4849-4861
-
-
Olivares-Amaya, R.1
Amador-Bedolla, C.2
Hachmann, J.3
Atahan-Evrenk, S.4
Sánchez-Carrera, R.S.5
Vogt, L.6
Aspuru-Guzik, A.7
-
57
-
-
80052378200
-
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
-
Hachmann, J.; Olivares-Amaya, R.; Atahan-Evrenk, S.; Amador-Bedolla, C.; Sánchez-Carrera, R. S.; Gold-Parker, A.; Vogt, L.; Brockway, A. M.; Aspuru-Guzik, A. The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid J. Phys. Chem. Lett. 2011, 2, 2241-2251
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 2241-2251
-
-
Hachmann, J.1
Olivares-Amaya, R.2
Atahan-Evrenk, S.3
Amador-Bedolla, C.4
Sánchez-Carrera, R.S.5
Gold-Parker, A.6
Vogt, L.7
Brockway, A.M.8
Aspuru-Guzik, A.9
-
58
-
-
84862541665
-
Can Computational Approaches Aid in Untangling the Inherent Complexity of Practical Organic Photovoltaic Systems?
-
Sumpter, B. G.; Meunier, V. Can Computational Approaches Aid in Untangling the Inherent Complexity of Practical Organic Photovoltaic Systems? J. Polym. Sci., Part B: Polym. Phys. 2012, 50, 1071-1089
-
(2012)
J. Polym. Sci., Part B: Polym. Phys.
, vol.50
, pp. 1071-1089
-
-
Sumpter, B.G.1
Meunier, V.2
-
59
-
-
80051743576
-
Computational Design and Selection of Optimal Organic Photovoltaic Materials
-
O'Boyle, N. M.; Campbell, C. M.; Hutchison, G. R. Computational Design and Selection of Optimal Organic Photovoltaic Materials J. Phys. Chem. C 2011, 115, 16200-16210
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 16200-16210
-
-
O'Boyle, N.M.1
Campbell, C.M.2
Hutchison, G.R.3
-
60
-
-
0842341771
-
Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model J. Am. Chem. Soc. 1985, 107, 3902-3909
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
61
-
-
35448937584
-
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
-
DOI 10.1007/s00894-007-0233-4
-
Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements J. Mol. Model. 2007, 13, 1173-1213 (Pubitemid 47629446)
-
(2007)
Journal of Molecular Modeling
, vol.13
, Issue.12
, pp. 1173-1213
-
-
Stewart, J.J.P.1
-
62
-
-
22744459657
-
An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines
-
Ridley, J.; Zerner, M. An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines Theor. Chem. Acc. 1973, 32, 111-134
-
(1973)
Theor. Chem. Acc.
, vol.32
, pp. 111-134
-
-
Ridley, J.1
Zerner, M.2
-
63
-
-
0037038507
-
Accurate prediction of band gaps in neutral heterocyclic conjugated polymers
-
DOI 10.1021/jp025999m
-
Hutchison, G. R.; Ratner, M. A.; Marks, T. J. Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers J. Phys. Chem. A 2002, 106, 10596-10605 (Pubitemid 35361209)
-
(2002)
Journal of Physical Chemistry A
, vol.106
, Issue.44
, pp. 10596-10605
-
-
Hutchison, G.R.1
Ratner, M.A.2
Marks, T.J.3
-
64
-
-
33645392241
-
Design Rules for Donors in Bulk-Heterojunction Solar Cells - Towards 10% Energy-Conversion Efficiency
-
Scharber, M. C.; Mühlbacher, D.; Koppe, M.; Denk, P.; Waldauf, C.; Heeger, A. J.; Brabec, C. J. Design Rules for Donors in Bulk-Heterojunction Solar Cells-Towards 10% Energy-Conversion Efficiency Adv. Mater. 2006, 18, 789-794
-
(2006)
Adv. Mater.
, vol.18
, pp. 789-794
-
-
Scharber, M.C.1
Mühlbacher, D.2
Koppe, M.3
Denk, P.4
Waldauf, C.5
Heeger, A.J.6
Brabec, C.J.7
-
65
-
-
0001396407
-
Theoretical Investigation of the Conformational Behavior of 2, 2′-Bithiophene
-
Quattrocchi, C.; Lazzaroni, R.; Brédas, J. L. Theoretical Investigation of the Conformational Behavior of 2, 2′-Bithiophene Chem. Phys. Lett. 1993, 208, 120-124
-
(1993)
Chem. Phys. Lett.
, vol.208
, pp. 120-124
-
-
Quattrocchi, C.1
Lazzaroni, R.2
Brédas, J.L.3
-
66
-
-
0031549619
-
Single-bond torsional potentials in conjugated systems: A comparison of ab initio and density functional results
-
Karpfen, A.; Choi, C. H.; Kertesz, M. Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of Ab Initio and Density Functional Results J. Phys. Chem. A 1997, 101, 7426-7433 (Pubitemid 127580995)
-
(1997)
Journal of Physical Chemistry A
, vol.101
, Issue.40
, pp. 7426-7433
-
-
Karpfen, A.1
Choi, C.H.2
Kertesz, M.3
-
67
-
-
0030901325
-
Geometric structure and torsional potential of biisothianaphthene. A comparative DFT and ab initio study
-
DOI 10.1021/ja961586l, PII S0002786396015867
-
Viruela, P. M.; Viruela, R.; Ortí, E.; Brédas, J. L. Geometric Structure and Torsional Potential of Biisothianaphthene. A Comparative DFT and Ab Initio Study J. Am. Chem. Soc. 1997, 119, 1360-1369 (Pubitemid 27122064)
-
(1997)
Journal of the American Chemical Society
, vol.119
, Issue.6
, pp. 1360-1369
-
-
Viruela, P.M.1
Viruela, R.2
Orti, E.3
Bredas, J.-L.4
-
68
-
-
84874861497
-
Reassessing the Use of One-Electron Energetics in the Design and Characterization of Organic Photovoltaics
-
Savoie, B. M.; Jackson, N. E.; Marks, T. J.; Ratner, M. A. Reassessing the Use of One-Electron Energetics in the Design and Characterization of Organic Photovoltaics Phys. Chem. Chem. Phys. 2013, 15, 4538
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 4538
-
-
Savoie, B.M.1
Jackson, N.E.2
Marks, T.J.3
Ratner, M.A.4
-
69
-
-
84874437348
-
Sequence Matters: Modulating Electronic and Optical Properties of Conjugated Oligomers via Tailored Sequence
-
Norris, B. N.; Zhang, S.; Campbell, C. M.; Auletta, J. T.; Calvo-Marzal, P.; Hutchison, G. R.; Meyer, T. Y. Sequence Matters: Modulating Electronic and Optical Properties of Conjugated Oligomers via Tailored Sequence Macromolecules 2013, 46, 1384-1392
-
(2013)
Macromolecules
, vol.46
, pp. 1384-1392
-
-
Norris, B.N.1
Zhang, S.2
Campbell, C.M.3
Auletta, J.T.4
Calvo-Marzal, P.5
Hutchison, G.R.6
Meyer, T.Y.7
-
70
-
-
67749120522
-
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
-
Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 2818-2820
-
-
Stein, T.1
Kronik, L.2
Baer, R.3
-
71
-
-
72849108485
-
Molecular Understanding of Organic Solar Cells: The Challenges
-
Brédas, J.-L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Molecular Understanding of Organic Solar Cells: The Challenges Acc. Chem. Res. 2009, 42, 1691-1699
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 1691-1699
-
-
Brédas, J.-L.1
Norton, J.E.2
Cornil, J.3
Coropceanu, V.4
-
72
-
-
77957605610
-
Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells
-
Deibel, C.; Strobel, T.; Dyakonov, V. Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells Adv. Mater. 2010, 22, 4097-4111
-
(2010)
Adv. Mater.
, vol.22
, pp. 4097-4111
-
-
Deibel, C.1
Strobel, T.2
Dyakonov, V.3
-
73
-
-
80054927494
-
Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics
-
Isaacs, E. B.; Sharifzadeh, S.; Ma, B.; Neaton, J. B. Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics J. Phys. Chem. Lett. 2011, 2, 2531-2537
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 2531-2537
-
-
Isaacs, E.B.1
Sharifzadeh, S.2
Ma, B.3
Neaton, J.B.4
-
74
-
-
44349095346
-
Electronic structures of interfacial states formed at polymeric semiconductor heterojunctions
-
DOI 10.1038/nmat2182, PII NMAT2182
-
Huang, Y.-S.; Westenhoff, S.; Avilov, I.; Sreearunothai, P.; Hodgkiss, J. M.; Deleener, C.; Friend, R. H.; Beljonne, D. Electronic Structures of Interfacial States Formed at Polymeric Semiconductor Heterojunctions Nat. Mater. 2008, 7, 483-489 (Pubitemid 351733446)
-
(2008)
Nature Materials
, vol.7
, Issue.6
, pp. 483-489
-
-
Huang, Y.-S.1
Westenhoff, S.2
Avilov, I.3
Sreearunothai, P.4
Hodgkiss, J.M.5
Deleener, C.6
Friend, R.H.7
Beljonne, D.8
-
75
-
-
84869064681
-
A Selenophene Analogue of PCDTBT: Selective Fine-Tuning of LUMO to Lower of the Bandgap for Efficient Polymer Solar Cells
-
Kim, B.; Yeom, H. R.; Yun, M. H.; Kim, J. Y.; Yang, C. A Selenophene Analogue of PCDTBT: Selective Fine-Tuning of LUMO to Lower of the Bandgap for Efficient Polymer Solar Cells Macromolecules 2012, 45, 8658-8664
-
(2012)
Macromolecules
, vol.45
, pp. 8658-8664
-
-
Kim, B.1
Yeom, H.R.2
Yun, M.H.3
Kim, J.Y.4
Yang, C.5
-
76
-
-
77950796120
-
Sequence-Controlled Polymerizations: The Next Holy Grail in Polymer Science?
-
Lutz, J.-F. Sequence-Controlled Polymerizations: The Next Holy Grail in Polymer Science? Polym. Chem. 2010, 1, 55-62
-
(2010)
Polym. Chem.
, vol.1
, pp. 55-62
-
-
Lutz, J.-F.1
-
77
-
-
79958807916
-
Bulk Heterojunction Solar Cells with Large Open-Circuit Voltage: Electron Transfer with Small Donor-Acceptor Energy Offset
-
Gong, X.; Tong, M.; Brunetti, F. G.; Seo, J.; Sun, Y.; Moses, D.; Wudl, F.; Heeger, A. J. Bulk Heterojunction Solar Cells With Large Open-Circuit Voltage: Electron Transfer With Small Donor-Acceptor Energy Offset Adv. Mater. 2011, 23, 2272-2277
-
(2011)
Adv. Mater.
, vol.23
, pp. 2272-2277
-
-
Gong, X.1
Tong, M.2
Brunetti, F.G.3
Seo, J.4
Sun, Y.5
Moses, D.6
Wudl, F.7
Heeger, A.J.8
-
78
-
-
79959457478
-
A Quantum-Chemical Perspective into Low Optical-Gap Polymers for Highly-Efficient Organic Solar Cells
-
Risko, C.; McGehee, M. D.; Brédas, J.-L. A Quantum-Chemical Perspective Into Low Optical-Gap Polymers for Highly-Efficient Organic Solar Cells Chem. Sci. 2011, 2, 1200-1218
-
(2011)
Chem. Sci.
, vol.2
, pp. 1200-1218
-
-
Risko, C.1
McGehee, M.D.2
Brédas, J.-L.3
-
79
-
-
77749234226
-
Intrinsic Charge Trapping in Organic and Polymeric Semiconductors: A Physical Chemistry Perspective
-
Kaake, L. G.; Barbara, P. F.; Zhu, X.-Y. Intrinsic Charge Trapping in Organic and Polymeric Semiconductors: A Physical Chemistry Perspective J. Phys. Chem. Lett. 2010, 1, 628-635
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 628-635
-
-
Kaake, L.G.1
Barbara, P.F.2
Zhu, X.-Y.3
-
80
-
-
70349814236
-
Molecular Design for Improved Photovoltaic Efficiency: Band Gap and Absorption Coefficient Engineering
-
Mondal, R.; Ko, S.; Norton, J. E.; Miyaki, N.; Becerril, H. A.; Verploegen, E.; Toney, M. F.; Brédas, J. L.; McGehee, M. D.; Bao, Z. Molecular Design for Improved Photovoltaic Efficiency: Band Gap and Absorption Coefficient Engineering J. Mater. Chem. 2009, 19, 7195-7197
-
(2009)
J. Mater. Chem.
, vol.19
, pp. 7195-7197
-
-
Mondal, R.1
Ko, S.2
Norton, J.E.3
Miyaki, N.4
Becerril, H.A.5
Verploegen, E.6
Toney, M.F.7
Brédas, J.L.8
McGehee, M.D.9
Bao, Z.10
-
81
-
-
78149233632
-
Ideal Diode Equation for Organic Heterojunctions. I. Derivation and Application
-
Giebink, N.; Wiederrecht, G.; Wasielewski, M.; Forrest, S. Ideal Diode Equation for Organic Heterojunctions. I. Derivation and Application Phys. Rev. B 2010, 82, 155305
-
(2010)
Phys. Rev. B
, vol.82
, pp. 155305
-
-
Giebink, N.1
Wiederrecht, G.2
Wasielewski, M.3
Forrest, S.4
-
82
-
-
78149233632
-
Ideal Diode Equation for Organic Heterojunctions. II. The Role of Polaron Pair Recombination
-
Giebink, N.; Lassiter, B.; Wiederrecht, G.; Wasielewski, M.; Forrest, S. Ideal Diode Equation for Organic Heterojunctions. II. The Role of Polaron Pair Recombination Phys. Rev. B 2010, 82, 155306
-
(2010)
Phys. Rev. B
, vol.82
, pp. 155306
-
-
Giebink, N.1
Lassiter, B.2
Wiederrecht, G.3
Wasielewski, M.4
Forrest, S.5
-
83
-
-
84867323568
-
Pathways to a New Efficiency Regime for Organic Solar Cells
-
Koster, L.; Shaheen, S. E.; Hummelen, J. C. Pathways to a New Efficiency Regime for Organic Solar Cells Adv. Energy Mater. 2012, 2, 1246-1253
-
(2012)
Adv. Energy Mater.
, vol.2
, pp. 1246-1253
-
-
Koster, L.1
Shaheen, S.E.2
Hummelen, J.C.3
-
84
-
-
79961122558
-
Thermodynamic Efficiency Limit of Excitonic Solar Cells
-
Giebink, N. C.; Wiederrecht, G. P.; Wasielewski, M. R.; Forrest, S. R. Thermodynamic Efficiency Limit of Excitonic Solar Cells Phys. Rev. B 2011, 83, 195326
-
(2011)
Phys. Rev. B
, vol.83
, pp. 195326
-
-
Giebink, N.C.1
Wiederrecht, G.P.2
Wasielewski, M.R.3
Forrest, S.R.4
-
85
-
-
84858959368
-
Entropy of Charge Separation in Organic Photovoltaic Cells: The Benefit of Higher Dimensionality
-
Gregg, B. A. Entropy of Charge Separation in Organic Photovoltaic Cells: The Benefit of Higher Dimensionality J. Phys. Chem. Lett. 2011, 2, 3013-3015
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 3013-3015
-
-
Gregg, B.A.1
-
86
-
-
84874083372
-
What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them
-
Liu, T.; Troisi, A. What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them Adv. Mater. 2013, 25, 1038-1041
-
(2013)
Adv. Mater.
, vol.25
, pp. 1038-1041
-
-
Liu, T.1
Troisi, A.2
-
87
-
-
79955688745
-
Organic Non-Fullerene Acceptors for Organic Photovoltaics
-
Sonar, P.; Fong Lim, J. P.; Chan, K. L. Organic Non-Fullerene Acceptors for Organic Photovoltaics Energy Environ. Sci. 2011, 4, 1558
-
(2011)
Energy Environ. Sci.
, vol.4
, pp. 1558
-
-
Sonar, P.1
Fong Lim, J.P.2
Chan, K.L.3
-
88
-
-
84866651107
-
Polymer-Fullerene Miscibility: A Metric for Screening New Materials for High-Performance Organic Solar Cells
-
Treat, N. D.; Varotto, A.; Takacs, C. J.; Batara, N.; Al-Hashimi, M.; Heeney, M. J.; Heeger, A. J.; Wudl, F.; Hawker, C. J.; Chabinyc, M. L. Polymer-Fullerene Miscibility: A Metric for Screening New Materials for High-Performance Organic Solar Cells J. Am. Chem. Soc. 2012, 134, 15869-15879
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 15869-15879
-
-
Treat, N.D.1
Varotto, A.2
Takacs, C.J.3
Batara, N.4
Al-Hashimi, M.5
Heeney, M.J.6
Heeger, A.J.7
Wudl, F.8
Hawker, C.J.9
Chabinyc, M.L.10
-
89
-
-
84858625785
-
Miscibility, Crystallinity, and Phase Development in P3HT/PCBM Solar Cells: Toward an Enlightened Understanding of Device Morphology and Stability
-
Collins, B. A.; Tumbleston, J. R.; Ade, H. Miscibility, Crystallinity, and Phase Development in P3HT/PCBM Solar Cells: Toward an Enlightened Understanding of Device Morphology and Stability J. Phys. Chem. Lett. 2011, 2, 3135-3145
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 3135-3145
-
-
Collins, B.A.1
Tumbleston, J.R.2
Ade, H.3
-
90
-
-
84873620236
-
Intermixing at the Pentacene-Fullerene Bilayer Interface: A Molecular Dynamics Study
-
Fu, Y.-T.; Risko, C.; Brédas, J.-L. Intermixing at the Pentacene-Fullerene Bilayer Interface: A Molecular Dynamics Study Adv. Mater. 2013, 25, 878-882
-
(2013)
Adv. Mater.
, vol.25
, pp. 878-882
-
-
Fu, Y.-T.1
Risko, C.2
Brédas, J.-L.3
-
91
-
-
72849153627
-
Modeling Charge Transport in Organic Photovoltaic Materials
-
Nelson, J.; Kwiatkowski, J. J.; Kirkpatrick, J.; Frost, J. M. Modeling Charge Transport in Organic Photovoltaic Materials Acc. Chem. Res. 2009, 42, 1768-1778
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 1768-1778
-
-
Nelson, J.1
Kwiatkowski, J.J.2
Kirkpatrick, J.3
Frost, J.M.4
-
92
-
-
78751487443
-
Side Chain Engineering of Fused Aromatic Thienopyrazine Based Low Band-Gap Polymers for Enhanced Charge Carrier Mobility
-
Mondal, R.; Ko, S.; Verploegen, E.; Becerril, H. A.; Toney, M. F.; Bao, Z. Side Chain Engineering of Fused Aromatic Thienopyrazine Based Low Band-Gap Polymers for Enhanced Charge Carrier Mobility J. Mater. Chem. 2010, 21, 1537-1543
-
(2010)
J. Mater. Chem.
, vol.21
, pp. 1537-1543
-
-
Mondal, R.1
Ko, S.2
Verploegen, E.3
Becerril, H.A.4
Toney, M.F.5
Bao, Z.6
-
93
-
-
84862909240
-
Band-Like Electron Transport in Organic Transistors and Implication of the Molecular Structure for Performance Optimization
-
Minder, N. A.; Ono, S.; Chen, Z.; Facchetti, A.; Morpurgo, A. F. Band-Like Electron Transport in Organic Transistors and Implication of the Molecular Structure for Performance Optimization Adv. Mater. 2012, 24, 503-508
-
(2012)
Adv. Mater.
, vol.24
, pp. 503-508
-
-
Minder, N.A.1
Ono, S.2
Chen, Z.3
Facchetti, A.4
Morpurgo, A.F.5
-
94
-
-
84872174168
-
Monte Carlo Simulations of Charge Transport in 2D Organic Photovoltaics
-
Gagorik, A. G.; Mohin, J. W.; Kowalewski, T.; Hutchison, G. R. Monte Carlo Simulations of Charge Transport in 2D Organic Photovoltaics J. Phys. Chem. Lett. 2013, 4, 36-42
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 36-42
-
-
Gagorik, A.G.1
Mohin, J.W.2
Kowalewski, T.3
Hutchison, G.R.4
-
95
-
-
84867514161
-
Simulating Charge Injection and Dynamics in Microscale Organic Field-Effect Transistors
-
Gagorik, A. G.; Hutchison, G. R. Simulating Charge Injection and Dynamics in Microscale Organic Field-Effect Transistors J. Phys. Chem. C 2012, 116, 21232-21239
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 21232-21239
-
-
Gagorik, A.G.1
Hutchison, G.R.2
-
96
-
-
84861956207
-
Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Charge Traps
-
Madison, T. A.; Gagorik, A. G.; Hutchison, G. R. Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Charge Traps J. Phys. Chem. C 2012, 116, 11852-11858
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 11852-11858
-
-
Madison, T.A.1
Gagorik, A.G.2
Hutchison, G.R.3
-
97
-
-
78650168222
-
Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics
-
Hanwell, M. D.; Madison, T. A.; Hutchison, G. R. Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics J. Phys. Chem. C 2010, 114, 20417-20423
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 20417-20423
-
-
Hanwell, M.D.1
Madison, T.A.2
Hutchison, G.R.3
-
98
-
-
80053512597
-
Open Babel: An Open Chemical Toolbox
-
O'Boyle, N. M.; Banck, M.; James, C. A.; Morley, C.; Vandermeersch, T.; Hutchison, G. R. Open Babel: An Open Chemical Toolbox J. Cheminf. 2011, 3, 33
-
(2011)
J. Cheminf.
, vol.3
, pp. 33
-
-
O'Boyle, N.M.1
Banck, M.2
James, C.A.3
Morley, C.4
Vandermeersch, T.5
Hutchison, G.R.6
-
99
-
-
0037571112
-
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
-
Halgren, T. A. Merck Molecular Force Field. I. Basis, Form, Scope, Parameterization, and Performance of MMFF94 J. Comput. Chem. 1996, 17, 490-519 (Pubitemid 126567067)
-
(1996)
Journal of Computational Chemistry
, vol.17
, Issue.5-6
, pp. 490-519
-
-
Halgren, T.A.1
-
100
-
-
0011134241
-
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
-
Halgren, T. A. Merck Molecular Force Field. II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions J. Comput. Chem. 1996, 17, 520-552 (Pubitemid 126567068)
-
(1996)
Journal of Computational Chemistry
, vol.17
, Issue.5-6
, pp. 520-552
-
-
Halgren, T.A.1
-
101
-
-
0011143599
-
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
-
Halgren, T. A. Merck Molecular Force Field. III. Molecular Geometries and Vibrational Frequencies for MMFF94 J. Comput. Chem. 1996, 17, 553-586 (Pubitemid 126567069)
-
(1996)
Journal of Computational Chemistry
, vol.17
, Issue.5-6
, pp. 553-586
-
-
Halgren, T.A.1
-
102
-
-
0001061464
-
Merck molecular force field. IV. Conformational energies and geometries for MMFF94
-
Halgren, T. A.; Nachbar, R. B. Merck Molecular Force Field. IV. Conformational Energies and Geometries for MMFF94 J. Comput. Chem. 1996, 17, 587-615 (Pubitemid 126567070)
-
(1996)
Journal of Computational Chemistry
, vol.17
, Issue.5-6
, pp. 587-615
-
-
Halgren, T.A.1
Nachbar, R.B.2
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