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11 results on '"Bravaya, Ksenia B."'

1. 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., Krylov, Anna I., 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.

Abstract

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.

Published
2021

2. Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

Author

Tazhigulov, Ruslan N., Provazza, Justin, Coker, David F., Bravaya, Ksenia B., Tazhigulov, Ruslan N., Provazza, Justin, Coker, David F., and Bravaya, Ksenia B.

Abstract

Growing experimental and theoretical evidence points to the key role of cryptochrome proteins in magnetoreception by migratory birds and insects. Cryptochrome photoactivation is achieved through a cascade of electron transfer events leading to formation of a long-lived spin-correlated radical pair. The electron transfer cascade is initiated by photoexcitation of the FAD cofactor and subsequent electron transfer through three conserved tryptophan residues, the so-called tryptophan triad. Presence of ATP was shown to increase the yield of the semireduced form of FAD. While electron transfer through the tryptophan triad is well characterized by both theoretical and experimental methods, the effects of ATP binding are still not well understood. The present work aims to unravel the mechanism of ultrafast photoinduced electron transfer in a cryptochrome protein with a focus on effects of ATP on the FAD photoreduction process. Photoinduced electron transfer is described by means of state-of-the-art theoretical methods: a hybrid quantum-classical polarizable embedding scheme is utilized to accurately parameterize a generalized local excited/charge transfer state system-bath model Hamiltonian and the photoinduced electron transfer process is described by a semiclassical path integral-based dynamics method. The results draw attention to the crucial role of the intramolecular electron transfer from adenine to the flavin moiety of the FAD cofactor for formation of the semireduced form of FAD, providing an explanation for the increased yield of the semireduced form in the presence of the cellular metabolites in vitro and in vivo.

Published
2020

5. The effect of pi-stacking, h-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

Author

Bravaya, Ksenia B., Bravaya, Ksenia B., Bravaya, Ksenia B., and Bravaya, Ksenia B.

Abstract

A combined theoretical and experimental study of the ionized dimers of thymine and adenine, TT, AA, and AT, is presented. Adiabatic and vertical ionization energies (IEs) for monomers and dimers as well as thresholds for the appearance of the protonated species are reported and analyzed. Non-covalent interactions strongly affect the observed IEs. The magnitude and the nature of the effect is different for different isomers of the dimers. The computations reveal that for TT, the largest changes in vertical IEs (0.4 eV) occur in asymmetric h-bonded and symmetric pi- stacked isomers, whereas in the lowest-energy symmetric h-bonded dimer the shift in IEs is much smaller (0.1 eV). The origin of the shift and the character of the ionized states is different in asymmetric h-bonded and symmetric stacked isomers. In the former, the initial hole is localized on one of the fragments, and the shift is due to the electrostatic stabilization of the positive charge of the ionized fragment by the dipole moment of the neutral fragment. In the latter, the hole is delocalized, and the change in IE is proportional to the overlap of the fragments' MOs. The shifts in AA are much smaller due to a less effcient overlap and a smaller dipole moment. The ionization of the h-bonded dimers results in barrierless (or nearly barrierless) proton transfer, whereas the pi-stacked dimers relax to structures with the hole stabilized by the delocalization or electrostatic interactions.

Published
2009

6. The effect of pi-stacking, h-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

Author

Bravaya, Ksenia B., Bravaya, Ksenia B., Bravaya, Ksenia B., and Bravaya, Ksenia B.

Abstract

A combined theoretical and experimental study of the ionized dimers of thymine and adenine, TT, AA, and AT, is presented. Adiabatic and vertical ionization energies (IEs) for monomers and dimers as well as thresholds for the appearance of the protonated species are reported and analyzed. Non-covalent interactions strongly affect the observed IEs. The magnitude and the nature of the effect is different for different isomers of the dimers. The computations reveal that for TT, the largest changes in vertical IEs (0.4 eV) occur in asymmetric h-bonded and symmetric pi- stacked isomers, whereas in the lowest-energy symmetric h-bonded dimer the shift in IEs is much smaller (0.1 eV). The origin of the shift and the character of the ionized states is different in asymmetric h-bonded and symmetric stacked isomers. In the former, the initial hole is localized on one of the fragments, and the shift is due to the electrostatic stabilization of the positive charge of the ionized fragment by the dipole moment of the neutral fragment. In the latter, the hole is delocalized, and the change in IE is proportional to the overlap of the fragments' MOs. The shifts in AA are much smaller due to a less effcient overlap and a smaller dipole moment. The ionization of the h-bonded dimers results in barrierless (or nearly barrierless) proton transfer, whereas the pi-stacked dimers relax to structures with the hole stabilized by the delocalization or electrostatic interactions.

Published
2009

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

Author

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

Abstract

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

Published
2015

10. Gas Phase Absorption Studies of Photoactive Yellow Protein Chromophore Derivatives

Author

Rocha-Rinza, Tomas, Christiansen, Ove, Rajput, Jyoti, Gopolan, Aravind, Rahbek, Dennis B., Andersen, Lars H., Bochenkova, Anastasia V., Granovsky, Alexander A., Bravaya, Ksenia B., Nemukhin, Alexander V., Christiansen, Kasper Lincke, Nielsen, Mogens Brøndsted, Rocha-Rinza, Tomas, Christiansen, Ove, Rajput, Jyoti, Gopolan, Aravind, Rahbek, Dennis B., Andersen, Lars H., Bochenkova, Anastasia V., Granovsky, Alexander A., Bravaya, Ksenia B., Nemukhin, Alexander V., Christiansen, Kasper Lincke, and Nielsen, Mogens Brøndsted

Published
2009

11. Gas Phase Absorption Studies of Photoactive Yellow Protein Chromophore Derivatives

Author

Rocha-Rinza, Tomas, Christiansen, Ove, Rajput, Jyoti, Gopolan, Aravind, Rahbek, Dennis B., Andersen, Lars H., Bochenkova, Anastasia V., Granovsky, Alexander A., Bravaya, Ksenia B., Nemukhin, Alexander V., Christiansen, Kasper Lincke, Nielsen, Mogens Brøndsted, Rocha-Rinza, Tomas, Christiansen, Ove, Rajput, Jyoti, Gopolan, Aravind, Rahbek, Dennis B., Andersen, Lars H., Bochenkova, Anastasia V., Granovsky, Alexander A., Bravaya, Ksenia B., Nemukhin, Alexander V., Christiansen, Kasper Lincke, and Nielsen, Mogens Brøndsted

Published
2009

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