10 results on '"Paul, Suranjan K."'
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2. 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
- Full Text
- View/download PDF
3. Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion–Water Hydrogen Bonding at the Air/Water Interface
- Author
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Paul, Suranjan K., primary and Herbert, John M., additional
- Published
- 2021
- Full Text
- View/download PDF
4. 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
5. Effect of Reagent Vibration and Rotation on the State-to-State Dynamics of the Hydrogen Exchange Reaction, H + H2 → H2 + H
- Author
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Goswami, Sugata, primary, Sahoo, Jayakrushna, additional, Paul, Suranjan K., additional, Rao, T. Rajagopala, additional, and Mahapatra, S., additional
- Published
- 2020
- Full Text
- View/download PDF
6. How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model
- Author
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Aksu, Huseyin, primary, Paul, Suranjan K., additional, Herbert, John M., additional, and Dunietz, Barry D., additional
- Published
- 2020
- Full Text
- View/download PDF
7. Erratum: “Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface” [J. Chem. Phys. 148, 222834 (2018)]
- Author
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Paul, Suranjan K., primary, Coons, Marc P., additional, and Herbert, John M., additional
- Published
- 2019
- Full Text
- View/download PDF
8. Effect of Reagent Vibration and Rotation on the State-to-State Dynamics of the Hydrogen Exchange Reaction, H + H2→ H2+ H
- Author
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Goswami, Sugata, Sahoo, Jayakrushna, Paul, Suranjan K., Rao, T. Rajagopala, and Mahapatra, S.
- Abstract
State-to-state dynamics of the benchmark hydrogen exchange reaction H + H2(v= 0–4, j= 0–3) → H2(v′, j′) + H is investigated with the aid of the real wave packet approach of Gray and Balint-Kurti (J. Chem. Phys.1998, 108, 950–962) and electronic ground BKMP2 potential energy surface of Boothroyd et al.(J. Chem. Phys.1996, 104, 7139–7152). Initial state-selected and product state-resolved reaction probabilities, integral cross section, and product diatom vibrational and rotational level populations at a few collision energies are reported to elucidate the energy disposal mechanism. State-specific thermal rate constants are also calculated and compared with the available literature results. Coriolis coupling terms of the nuclear Hamiltonian are included, and calculations are parallelized over the helicity quantum number, Ω′. Attempts are made, in particular, to study the effect of reagent vibrational and rotational excitations on the dynamical attributes. It is found that the calculations become computationally expensive with reagent vibrational and rotational excitation. Reagent vibrational excitation is found to enhance the reactivity and has significant impact on the energy disposal to the vibrational and rotational degrees of freedom of the product. The interplay of reagent translational and vibrational energy on the product vibrational distribution unfolds an important aspect of the energy disposal mechanism. The effect of reagent rotation on the state-to-state dynamics is found not to be very significant, and the weak effect turns out to be specific to v′.
- Published
- 2020
- Full Text
- View/download PDF
9. 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
10. Effect of Reagent Vibration and Rotation on the State-to-State Dynamics of the Hydrogen Exchange Reaction, H + H 2 → H 2 + H.
- Author
-
Goswami S, Sahoo J, Paul SK, Rao TR, and Mahapatra S
- Abstract
State-to-state dynamics of the benchmark hydrogen exchange reaction H + H
2 ( v = 0-4, j = 0-3) → H2 ( v ', j ') + H is investigated with the aid of the real wave packet approach of Gray and Balint-Kurti ( J. Chem. Phys. 1998, 108 , 950-962) and electronic ground BKMP2 potential energy surface of Boothroyd et al. ( J. Chem. Phys. 1996, 104 , 7139-7152). Initial state-selected and product state-resolved reaction probabilities, integral cross section, and product diatom vibrational and rotational level populations at a few collision energies are reported to elucidate the energy disposal mechanism. State-specific thermal rate constants are also calculated and compared with the available literature results. Coriolis coupling terms of the nuclear Hamiltonian are included, and calculations are parallelized over the helicity quantum number, Ω'. Attempts are made, in particular, to study the effect of reagent vibrational and rotational excitations on the dynamical attributes. It is found that the calculations become computationally expensive with reagent vibrational and rotational excitation. Reagent vibrational excitation is found to enhance the reactivity and has significant impact on the energy disposal to the vibrational and rotational degrees of freedom of the product. The interplay of reagent translational and vibrational energy on the product vibrational distribution unfolds an important aspect of the energy disposal mechanism. The effect of reagent rotation on the state-to-state dynamics is found not to be very significant, and the weak effect turns out to be specific to v '.- Published
- 2020
- Full Text
- View/download PDF
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