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34 results on '"Yost, Shane R."'

1. Ultrafast Triplet Pair Formation and Subsequent Thermally Activated Dissociation Control Efficient Endothermic Singlet Exciton Fission

Author

Stern, Hannah L., Cheminal, Alexandre, Yost, Shane R., Broch, Katharina, Bayliss, Sam L., Chen, Kai, Tabachnyk, Maxim, Thorley, Karl, Greenham, Neil, Hodgkiss, Justin, Anthony, John, Head-Gordon, Martin, Musser, Andrew J., Rao, Akshay, and Friend, Richard H.

Subjects
Physics - Chemical Physics
Abstract

Singlet exciton fission (SF), the conversion of one spin-singlet exciton (S1) into two spin-triplet excitons (T1), could provide a means to overcome the Shockley-Queisser limit in photovoltaics. SF as measured by the decay of S1 has been shown to occur efficiently and independently of temperature even when the energy of S1 is as much as 200 meV less than 2T1. Here, we study films of TIPS-tetracene using transient optical spectroscopy and show that the initial rise of the triplet pair state (TT) occurs in 300 fs, matched by rapid loss of S1 stimulated emission, and that this process is mediated by the strong coupling of electronic and vibrational degrees of freedom. This is followed by a slower 10 ps morphology-dependent phase of S1 decay and TT growth. We observe the TT to be thermally dissociated on 10-100 ns timescales to form free triplets. This provides a model for "temperature independent", efficient TT formation and thermally activated TT separation.

Published
2017
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2. Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives

Author

Yost, Shane R and Head-Gordon, Martin

Subjects
Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry
Abstract

An efficient implementation of the perturb-then-diagonalize nonorthogonal configuration interaction method with second-order Møller-Plesset perturbation theory (NOCI-MP2) is presented. Relative to other low scaling multireference perturbation theories, NOCI-MP2 often requires a much smaller active space because of the use of nonorthogonal reference configurations. Reworking the NOCI-MP2 equations with the resolution of the identity (RI) approximation enables the method to have the same memory requirements and computational scaling as single reference RI-MP2. The working equations are extended to include single substitutions as required when the reference determinants do not satisfy the Hartree-Fock equations. A detailed computational algorithm is presented along with timings to establish the performance of the implementation. NOCI-MP2 is applied to the binding energy and charge resonance energy in dication and monocation π dimers, as well as didiamantane ethane, and hexaphenylethane. A well-defined set of nonorthogonal determinants are obtained using absolutely localized molecular orbitals (ALMOs), as solutions to the self-consistent field for molecular interactions (SCF-MI) equations corresponding to covalent and ionic determinants. Agreement with experimental information where available, and other multireference methods, is satisfactory, with the use of an 0.3 au level shift to guard against large MP2 amplitudes. For didiamantane ethane and hexaphenylethane, large dispersion forces help stabilize the molecules despite the steric repulsion. By contrast, in the case of hexaphenylethane, the energy penalty from the geometric distortion of the fragments significantly weakens the bond.

Published
2018

3. Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission

Author

Stern, Hannah L, Cheminal, Alexandre, Yost, Shane R, Broch, Katharina, Bayliss, Sam L, Chen, Kai, Tabachnyk, Maxim, Thorley, Karl, Greenham, Neil, Hodgkiss, Justin M, Anthony, John, Head-Gordon, Martin, Musser, Andrew J, Rao, Akshay, and Friend, Richard H

Subjects
Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, physics.chem-ph, Organic Chemistry, Chemical sciences
Abstract

Singlet exciton fission (SF), the conversion of one spin-singlet exciton (S1)into two spin-triplet excitons (T1), could provide a means to overcome theShockley-Queisser limit in photovoltaics. SF as measured by the decay of S1 hasbeen shown to occur efficiently and independently of temperature even when theenergy of S1 is as much as 200 meV less than 2T1. Here, we study films ofTIPS-tetracene using transient optical spectroscopy and show that the initialrise of the triplet pair state (TT) occurs in 300 fs, matched by rapid loss ofS1 stimulated emission, and that this process is mediated by the strongcoupling of electronic and vibrational degrees of freedom. This is followed bya slower 10 ps morphology-dependent phase of S1 decay and TT growth. We observethe TT to be thermally dissociated on 10-100 ns timescales to form freetriplets. This provides a model for "temperature independent", efficient TTformation and thermally activated TT separation.

Published
2017

4. Finding Our Way in the Dark Proteome

Author

Bhowmick, Asmit, Brookes, David H, Yost, Shane R, Dyson, H Jane, Forman-Kay, Julie D, Gunter, Daniel, Head-Gordon, Martin, Hura, Gregory L, Pande, Vijay S, Wemmer, David E, Wright, Peter E, and Head-Gordon, Teresa

Subjects
Chemical Sciences, Underpinning research, 1.1 Normal biological development and functioning, Generic health relevance, Bayes Theorem, Chromatography, Gel, Computational Biology, Crystallography, X-Ray, Genome, Human, Humans, Intrinsically Disordered Proteins, Kinetics, Magnetic Resonance Spectroscopy, Molecular Dynamics Simulation, Probability, Protein Conformation, Protein Folding, Proteome, Proteomics, Software, General Chemistry, Chemical sciences, Engineering
Abstract

The traditional structure-function paradigm has provided significant insights for well-folded proteins in which structures can be easily and rapidly revealed by X-ray crystallography beamlines. However, approximately one-third of the human proteome is comprised of intrinsically disordered proteins and regions (IDPs/IDRs) that do not adopt a dominant well-folded structure, and therefore remain "unseen" by traditional structural biology methods. This Perspective considers the challenges raised by the "Dark Proteome", in which determining the diverse conformational substates of IDPs in their free states, in encounter complexes of bound states, and in complexes retaining significant disorder requires an unprecedented level of integration of multiple and complementary solution-based experiments that are analyzed with state-of-the art molecular simulation, Bayesian probabilistic models, and high-throughput computation. We envision how these diverse experimental and computational tools can work together through formation of a "computational beamline" that will allow key functional features to be identified in IDP structural ensembles.

Published
2016

5. Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction

Author

Yost, Shane R and Head-Gordon, Martin

Subjects
Physical Sciences, Chemical Sciences, Atomic, Molecular and Optical Physics, Physical Chemistry, Engineering, Chemical Physics, Chemical sciences, Physical sciences
Abstract

In this paper we introduce two size consistent forms of the non-orthogonal configuration interaction with second-order Møller-Plesset perturbation theory method, NOCI-MP2. We show that the original NOCI-MP2 formulation [S. R. Yost, T. Kowalczyk, and T. VanVoorh, J. Chem. Phys. 193, 174104 (2013)], which is a perturb-then-diagonalize multi-reference method, is not size consistent. We also show that this causes significant errors in large systems like the linear acenes. By contrast, the size consistent versions of the method give satisfactory results for singlet and triplet excited states when compared to other multi-reference methods that include dynamic correlation. For NOCI-MP2 however, the number of required determinants to yield similar levels of accuracy is significantly smaller. These results show the promise of the NOCI-MP2 method, though work still needs to be done in creating a more consistent black-box approach to computing the determinants that comprise the many-electron NOCI basis.

Published
2016

6. Highly efficient, dual state emission from an organic semiconductor

Author

Reineke, Sebastian, Seidler, Nico, Yost, Shane R., Prins, Ferry, Tisdale, William A., and Baldo, Marc A.

Subjects
Condensed Matter - Materials Science
Abstract

We report highly efficient, simultaneous fluorescence and phosphorescence (74% yield) at room temperature from a single molecule ensemble of (BzP)PB dispersed into a polymer host. The slow phosphorescence (208 ms lifetime) is very efficient (50%) at room temperature and only possible because the non-radiative rate for the triplet state is extremely low. The ability of an organic molecule to function as an efficient dual state emitter at room temperature is unusual and opens new fields of applications including the use as broadband down-conversion emitters, optical sensors and attenuators, exciton probes, and spin-independent intermediates for F\"orster resonant energy transfer.

Published
2013
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8. Electronic and Optical Properties at Organic/Organic Interfaces in Organic Solar Cells

Author

Yost, Shane R., Hontz, Eric, McMahon, David P., Van Voorhis, Troy, Bayley, Hagan, Series editor, Houk, Kendall N., Series editor, Hughes, Greg, Series editor, Hunter, Christopher A., Series editor, Ishihara, Kazuaki, Series editor, Krische, Michael J, Series editor, Lehn, Jean-Marie, Series editor, Luque, Rafael, Series editor, Olivucci, Massimo, Series editor, Siegel, Jay S., Series editor, Thiem, Joachim, Series editor, Venturi, Margherita, Series editor, Wong, Chi-Huey, Series editor, Wong, Henry N.C., Series editor, Beljonne, David, editor, and Cornil, Jerome, editor

Published
2014
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11. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, primary, Gilbert, Andrew T. B., additional, Feng, Xintian, additional, Lee, Joonho, additional, Mao, Yuezhi, additional, Mardirossian, Narbe, additional, Pokhilko, Pavel, additional, White, Alec F., additional, Coons, Marc P., additional, Dempwolff, Adrian L., additional, Gan, Zhengting, additional, Hait, Diptarka, additional, Horn, Paul R., additional, Jacobson, Leif D., additional, Kaliman, Ilya, additional, Kussmann, Jörg, additional, Lange, Adrian W., additional, Lao, Ka Un, additional, Levine, Daniel S., additional, Liu, Jie, additional, McKenzie, Simon C., additional, Morrison, Adrian F., additional, Nanda, Kaushik D., additional, Plasser, Felix, additional, Rehn, Dirk R., additional, Vidal, Marta L., additional, You, Zhi-Qiang, additional, Zhu, Ying, additional, Alam, Bushra, additional, Albrecht, Benjamin J., additional, Aldossary, Abdulrahman, additional, Alguire, Ethan, additional, Andersen, Josefine H., additional, Athavale, Vishikh, additional, Barton, Dennis, additional, Begam, Khadiza, additional, Behn, Andrew, additional, Bellonzi, Nicole, additional, Bernard, Yves A., additional, Berquist, Eric J., additional, Burton, Hugh G. A., additional, Carreras, Abel, additional, Carter-Fenk, Kevin, additional, Chakraborty, Romit, additional, Chien, Alan D., additional, Closser, Kristina D., additional, Cofer-Shabica, Vale, additional, Dasgupta, Saswata, additional, de Wergifosse, Marc, additional, Deng, Jia, additional, Diedenhofen, Michael, additional, Do, Hainam, additional, Ehlert, Sebastian, additional, Fang, Po-Tung, additional, Fatehi, Shervin, additional, Feng, Qingguo, additional, Friedhoff, Triet, additional, Gayvert, James, additional, Ge, Qinghui, additional, Gidofalvi, Gergely, additional, Goldey, Matthew, additional, Gomes, Joe, additional, González-Espinoza, Cristina E., additional, Gulania, Sahil, additional, Gunina, Anastasia O., additional, Hanson-Heine, Magnus W. D., additional, Harbach, Phillip H. P., additional, Hauser, Andreas, additional, Herbst, Michael F., additional, Hernández Vera, Mario, additional, Hodecker, Manuel, additional, Holden, Zachary C., additional, Houck, Shannon, additional, Huang, Xunkun, additional, Hui, Kerwin, additional, Huynh, Bang C., additional, Ivanov, Maxim, additional, Jász, Ádám, additional, Ji, Hyunjun, additional, Jiang, Hanjie, additional, Kaduk, Benjamin, additional, Kähler, Sven, additional, Khistyaev, Kirill, additional, Kim, Jaehoon, additional, Kis, Gergely, additional, Klunzinger, Phil, additional, Koczor-Benda, Zsuzsanna, additional, Koh, Joong Hoon, additional, Kosenkov, Dimitri, additional, Koulias, Laura, additional, Kowalczyk, Tim, additional, Krauter, Caroline M., additional, Kue, Karl, additional, Kunitsa, Alexander, additional, Kus, Thomas, additional, Ladjánszki, István, additional, Landau, Arie, additional, Lawler, Keith V., additional, Lefrancois, Daniel, additional, Lehtola, Susi, additional, Li, Run R., additional, Li, Yi-Pei, additional, Liang, Jiashu, additional, Liebenthal, Marcus, additional, Lin, Hung-Hsuan, additional, Lin, You-Sheng, additional, Liu, Fenglai, additional, Liu, Kuan-Yu, additional, Loipersberger, Matthias, additional, Luenser, Arne, additional, Manjanath, Aaditya, additional, Manohar, Prashant, additional, Mansoor, Erum, additional, Manzer, Sam F., additional, Mao, Shan-Ping, additional, Marenich, Aleksandr V., additional, Markovich, Thomas, additional, Mason, Stephen, additional, Maurer, Simon A., additional, McLaughlin, Peter F., additional, Menger, Maximilian F. S. J., additional, Mewes, Jan-Michael, additional, Mewes, Stefanie A., additional, Morgante, Pierpaolo, additional, Mullinax, J. Wayne, additional, Oosterbaan, Katherine J., additional, Paran, Garrette, additional, Paul, Alexander C., additional, Paul, Suranjan K., additional, Pavošević, Fabijan, additional, Pei, Zheng, additional, Prager, Stefan, additional, Proynov, Emil I., additional, Rák, Ádám, additional, Ramos-Cordoba, Eloy, additional, Rana, Bhaskar, additional, Rask, Alan E., additional, Rettig, Adam, additional, Richard, Ryan M., additional, Rob, Fazle, additional, Rossomme, Elliot, additional, Scheele, Tarek, additional, Scheurer, Maximilian, additional, Schneider, Matthias, additional, Sergueev, Nickolai, additional, Sharada, Shaama M., additional, Skomorowski, Wojciech, additional, Small, David W., additional, Stein, Christopher J., additional, Su, Yu-Chuan, additional, Sundstrom, Eric J., additional, Tao, Zhen, additional, Thirman, Jonathan, additional, Tornai, Gábor J., additional, Tsuchimochi, Takashi, additional, Tubman, Norm M., additional, Veccham, Srimukh Prasad, additional, Vydrov, Oleg, additional, Wenzel, Jan, additional, Witte, Jon, additional, Yamada, Atsushi, additional, Yao, Kun, additional, Yeganeh, Sina, additional, Yost, Shane R., additional, Zech, Alexander, additional, Zhang, Igor Ying, additional, Zhang, Xing, additional, Zhang, Yu, additional, Zuev, Dmitry, additional, Aspuru-Guzik, Alán, additional, Bell, Alexis T., additional, Besley, Nicholas A., additional, Bravaya, Ksenia B., additional, Brooks, Bernard R., additional, Casanova, David, additional, Chai, Jeng-Da, additional, Coriani, Sonia, additional, Cramer, Christopher J., additional, Cserey, György, additional, DePrince, A. Eugene, additional, DiStasio, Robert A., additional, Dreuw, Andreas, additional, Dunietz, Barry D., additional, Furlani, Thomas R., additional, Goddard, William A., additional, Hammes-Schiffer, Sharon, additional, Head-Gordon, Teresa, additional, Hehre, Warren J., additional, Hsu, Chao-Ping, additional, Jagau, Thomas-C., additional, Jung, Yousung, additional, Klamt, Andreas, additional, Kong, Jing, additional, Lambrecht, Daniel S., additional, Liang, WanZhen, additional, Mayhall, Nicholas J., additional, McCurdy, C. William, additional, Neaton, Jeffrey B., additional, Ochsenfeld, Christian, additional, Parkhill, John A., additional, Peverati, Roberto, additional, Rassolov, Vitaly A., additional, Shao, Yihan, additional, Slipchenko, Lyudmila V., additional, Stauch, Tim, additional, Steele, Ryan P., additional, Subotnik, Joseph E., additional, Thom, Alex J. W., additional, Tkatchenko, Alexandre, additional, Truhlar, Donald G., additional, Van Voorhis, Troy, additional, Wesolowski, Tomasz A., additional, Whaley, K. Birgitta, additional, Woodcock, H. Lee, additional, Zimmerman, Paul M., additional, Faraji, Shirin, additional, Gill, Peter M. W., additional, Head-Gordon, Martin, additional, Herbert, John M., additional, and Krylov, Anna I., additional

Published
2021
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14. Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes.

Author

Kowalczyk, Tim, Yost, Shane R., and Voorhis, Troy Van

Subjects
*DENSITY functionals, *ELECTRONIC excitation, *ORGANIC dyes, *SELF-consistent field theory, *APPROXIMATION theory, *SOLAR cells, *SIMULATION methods & models
Abstract

This paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 chromophores, surprisingly similar accuracy is observed for time-dependent density functional theory and for ΔSCF density functional theory. In light of this performance, we reconsider the ad hoc ΔSCF prescription and demonstrate that it formally obtains the exact stationary density within the adiabatic approximation, partially justifying its use. The relative merits and future prospects of ΔSCF for simulating individual excited states are discussed. [ABSTRACT FROM AUTHOR]

Published
2011
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15. Charge transfer state versus hot exciton dissociation in polymer-fullerene blended solar cells

Author

Jiye Lee, Vandewal, Koen, Yost, Shane R., Bahlke, Matthias E., Goris, Ludwig, Baldo, Marc A., Manca, Jean V., and Van Voorhis, Troy

Subjects
Charge transfer -- Analysis, Exciton theory -- Research, Quantum chemistry -- Analysis, Solar batteries -- Composition, Solar cells -- Composition, Chemistry
Abstract

The mechanisms involved in the hot exciton dissociation taking place in the different polymer-fullerene blended solar cells are discussed. The analyzed dissociation is shown to have no significant impact on the internal quantum yield of the cells.

Published
2010

16. Electronic properties of disordered organic semiconductors via QM/MM simulations

Author

Difley, Seth, Lee-Ping Wang, Yeganeh, Sina, Yost, Shane R., and Van Voorhis, Troy

Subjects
Aluminum -- Chemical properties, Aluminum -- Electric properties, Density functionals -- Usage, Nanotechnology -- Research, Organic semiconductors -- Structure, Organic semiconductors -- Chemical properties, Organic semiconductors -- Electric properties, Organometallic compounds -- Structure, Organometallic compounds -- Chemical properties, Organometallic compounds -- Electric properties, Quantum theory -- Usage, Chemistry, Science and technology
Published
2010

17. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Author

Shao, Yihan, primary, Gan, Zhengting, additional, Epifanovsky, Evgeny, additional, Gilbert, Andrew T.B., additional, Wormit, Michael, additional, Kussmann, Joerg, additional, Lange, Adrian W., additional, Behn, Andrew, additional, Deng, Jia, additional, Feng, Xintian, additional, Ghosh, Debashree, additional, Goldey, Matthew, additional, Horn, Paul R., additional, Jacobson, Leif D., additional, Kaliman, Ilya, additional, Khaliullin, Rustam Z., additional, Kuś, Tomasz, additional, Landau, Arie, additional, Liu, Jie, additional, Proynov, Emil I., additional, Rhee, Young Min, additional, Richard, Ryan M., additional, Rohrdanz, Mary A., additional, Steele, Ryan P., additional, Sundstrom, Eric J., additional, Woodcock, H. Lee, additional, Zimmerman, Paul M., additional, Zuev, Dmitry, additional, Albrecht, Ben, additional, Alguire, Ethan, additional, Austin, Brian, additional, Beran, Gregory J. O., additional, Bernard, Yves A., additional, Berquist, Eric, additional, Brandhorst, Kai, additional, Bravaya, Ksenia B., additional, Brown, Shawn T., additional, Casanova, David, additional, Chang, Chun-Min, additional, Chen, Yunqing, additional, Chien, Siu Hung, additional, Closser, Kristina D., additional, Crittenden, Deborah L., additional, Diedenhofen, Michael, additional, DiStasio, Robert A., additional, Do, Hainam, additional, Dutoi, Anthony D., additional, Edgar, Richard G., additional, Fatehi, Shervin, additional, Fusti-Molnar, Laszlo, additional, Ghysels, An, additional, Golubeva-Zadorozhnaya, Anna, additional, Gomes, Joseph, additional, Hanson-Heine, Magnus W.D., additional, Harbach, Philipp H.P., additional, Hauser, Andreas W., additional, Hohenstein, Edward G., additional, Holden, Zachary C., additional, Jagau, Thomas-C., additional, Ji, Hyunjun, additional, Kaduk, Benjamin, additional, Khistyaev, Kirill, additional, Kim, Jaehoon, additional, Kim, Jihan, additional, King, Rollin A., additional, Klunzinger, Phil, additional, Kosenkov, Dmytro, additional, Kowalczyk, Tim, additional, Krauter, Caroline M., additional, Lao, Ka Un, additional, Laurent, Adèle D., additional, Lawler, Keith V., additional, Levchenko, Sergey V., additional, Lin, Ching Yeh, additional, Liu, Fenglai, additional, Livshits, Ester, additional, Lochan, Rohini C., additional, Luenser, Arne, additional, Manohar, Prashant, additional, Manzer, Samuel F., additional, Mao, Shan-Ping, additional, Mardirossian, Narbe, additional, Marenich, Aleksandr V., additional, Maurer, Simon A., additional, Mayhall, Nicholas J., additional, Neuscamman, Eric, additional, Oana, C. Melania, additional, Olivares-Amaya, Roberto, additional, O’Neill, Darragh P., additional, Parkhill, John A., additional, Perrine, Trilisa M., additional, Peverati, Roberto, additional, Prociuk, Alexander, additional, Rehn, Dirk R., additional, Rosta, Edina, additional, Russ, Nicholas J., additional, Sharada, Shaama M., additional, Sharma, Sandeep, additional, Small, David W., additional, Sodt, Alexander, additional, Stein, Tamar, additional, Stück, David, additional, Su, Yu-Chuan, additional, Thom, Alex J.W., additional, Tsuchimochi, Takashi, additional, Vanovschi, Vitalii, additional, Vogt, Leslie, additional, Vydrov, Oleg, additional, Wang, Tao, additional, Watson, Mark A., additional, Wenzel, Jan, additional, White, Alec, additional, Williams, Christopher F., additional, Yang, Jun, additional, Yeganeh, Sina, additional, Yost, Shane R., additional, You, Zhi-Qiang, additional, Zhang, Igor Ying, additional, Zhang, Xing, additional, Zhao, Yan, additional, Brooks, Bernard R., additional, Chan, Garnet K.L., additional, Chipman, Daniel M., additional, Cramer, Christopher J., additional, Goddard, William A., additional, Gordon, Mark S., additional, Hehre, Warren J., additional, Klamt, Andreas, additional, Schaefer, Henry F., additional, Schmidt, Michael W., additional, Sherrill, C. David, additional, Truhlar, Donald G., additional, Warshel, Arieh, additional, Xu, Xin, additional, Aspuru-Guzik, Alán, additional, Baer, Roi, additional, Bell, Alexis T., additional, Besley, Nicholas A., additional, Chai, Jeng-Da, additional, Dreuw, Andreas, additional, Dunietz, Barry D., additional, Furlani, Thomas R., additional, Gwaltney, Steven R., additional, Hsu, Chao-Ping, additional, Jung, Yousung, additional, Kong, Jing, additional, Lambrecht, Daniel S., additional, Liang, WanZhen, additional, Ochsenfeld, Christian, additional, Rassolov, Vitaly A., additional, Slipchenko, Lyudmila V., additional, Subotnik, Joseph E., additional, Van Voorhis, Troy, additional, Herbert, John M., additional, Krylov, Anna I., additional, Gill, Peter M.W., additional, and Head-Gordon, Martin, additional

Published
2014
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18. Erratum: Corrigendum: A transferable model for singlet-fission kinetics

Author

Yost, Shane R., primary, Lee, Jiye, additional, Wilson, Mark W. B., additional, Wu, Tony, additional, McMahon, David P., additional, Parkhurst, Rebecca R., additional, Thompson, Nicholas J., additional, Congreve, Daniel N., additional, Rao, Akshay, additional, Johnson, Kerr, additional, Sfeir, Matthew Y., additional, Bawendi, Moungi G., additional, Swager, Timothy M., additional, Friend, Richard H., additional, Baldo, Marc A., additional, and Van Voorhis, Troy, additional

Published
2014
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20. A transferable model for singlet-fission kinetics

Author

Yost, Shane R., primary, Lee, Jiye, additional, Wilson, Mark W. B., additional, Wu, Tony, additional, McMahon, David P., additional, Parkhurst, Rebecca R., additional, Thompson, Nicholas J., additional, Congreve, Daniel N., additional, Rao, Akshay, additional, Johnson, Kerr, additional, Sfeir, Matthew Y., additional, Bawendi, Moungi G., additional, Swager, Timothy M., additional, Friend, Richard H., additional, Baldo, Marc A., additional, and Van Voorhis, Troy, additional

Published
2014
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22. Metal-Free OLED Triplet Emitters by Side-Stepping Kasha’s Rule

Author

Chaudhuri, Debangshu, primary, Sigmund, Eva, additional, Meyer, Annemarie, additional, Röck, Lisa, additional, Klemm, Philippe, additional, Lautenschlager, Sebastian, additional, Schmid, Agnes, additional, Yost, Shane R., additional, Van Voorhis, Troy, additional, Bange, Sebastian, additional, Höger, Sigurd, additional, and Lupton, John M., additional

Published
2013
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24. Singlet Exciton Fission Photovoltaics

Author

Lee, Jiye, primary, Jadhav, Priya, additional, Reusswig, Philip D., additional, Yost, Shane R., additional, Thompson, Nicholas J., additional, Congreve, Daniel N., additional, Hontz, Eric, additional, Van Voorhis, Troy, additional, and Baldo, Marc A., additional

Published
2013
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27. Triplet Exciton Dissociation in Singlet Exciton Fission Photovoltaics

Author

Jadhav, Priya J., primary, Brown, Patrick R., additional, Thompson, Nicholas, additional, Wunsch, Benjamin, additional, Mohanty, Aseema, additional, Yost, Shane R., additional, Hontz, Eric, additional, Van Voorhis, Troy, additional, Bawendi, Moungi G., additional, Bulović, Vladimir, additional, and Baldo, Marc A., additional

Published
2012
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31. Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., and Krylov, Anna I.

Subjects
3. Good health
Abstract

The journal of chemical physics 155(8), 084801 (2021). doi:10.1063/5.0055522, Published by American Institute of Physics, Melville, NY

32. Corrigendum: A transferable model for singlet-fission kinetics.

Author

Yost, Shane R., Lee, Jiye, Wilson, Mark W. B., Wu, Tony, McMahon, David P., Parkhurst, Rebecca R., Thompson, Nicholas J., Congreve, Daniel N., Rao, Akshay, Johnson, Kerr, Sfeir, Matthew Y., Bawendi, Moungi G., Swager, Timothy M., Friend, Richard H., Baldo, Marc A., and Van Voorhis, Troy

Subjects
*JOURNALISTIC errors
Abstract

A correction to the article "A transferable model for singlet-fission kinetics" that was published in the 2014 issue is presented.

Published
2014
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33. Photochemical reactions of a diamidocarbene: cyclopropanation of bromonaphthalene, addition to pyridine, and activation of sp 3 C-H bonds.

Author

Perera TA, Taylor WV, Gildner MB, Reinheimer EW, Ito S, Nelson A, Yost SR, and Hudnall TW

Abstract

We report unprecedented photochemistry for the diamidocarbene 1. Described within are the double cyclopropanation of 1-bromonaphthalene, the double addition to pyridine, and remarkably, the insertion into the unactivated sp 3 C-H bonds of cyclohexane, tetramethylsilane, and n -pentane to give compounds 2-6, respectively. All compounds have been fully characterized, and the solid state structure of 4 was obtained using single crystal electron diffraction., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

Published
2023
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34. Charge transfer state versus hot exciton dissociation in polymer-fullerene blended solar cells.

Author

Lee J, Vandewal K, Yost SR, Bahlke ME, Goris L, Baldo MA, Manca JV, and Van Voorhis T

Subjects
Models, Molecular, Quantum Theory, Temperature, Electric Power Supplies, Fullerenes chemistry, Polymers chemistry
Abstract

We examine the significance of hot exciton dissociation in two archetypical polymer-fullerene blend solar cells. Rather than evolving through a bound charge transfer state, hot processes are proposed to convert excitons directly into free charges. But we find that the internal quantum yields of carrier photogeneration are similar for both excitons and direct excitation of charge transfer states. The internal quantum yield, together with the temperature dependence of the current-voltage characteristics, is consistent with negligible impact from hot exciton dissociation.

Published
2010
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