Structure and reactivity in aqueous solution

por Cramer, Christopher J, Truhlar, Donald G
Publicado 1994

Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H(2)GaNH(2)](3), [H(2)BNH(2)](3) and [H(2)GeCH(2)](3)

por Gladfelter, Wayne L., Cramer, Christopher J.
Publicado 2019

Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies

por Chamberlin, Adam C., Cramer, Christopher J., Truhlar, Donald G.
Publicado 2008

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

por Ghosh, Soumen, Cramer, Christopher J., Truhlar, Donald G., Gagliardi, Laura
Publicado 2017

Hypervalent Iodine(III) Compounds as Biaxial Halogen Bond Donors

por Heinen, Flemming, Engelage, Elric, Cramer, Christopher J., Huber, Stefan M.
Publicado 2020

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

por Bernales, Varinia, Ortuño, Manuel A., Truhlar, Donald G., Cramer, Christopher J., Gagliardi, Laura
Publicado 2017

Mechanism of the Reactions of Alcohols with o-Benzynes

por Willoughby, Patrick H., Niu, Dawen, Wang, Tao, Haj, Moriana K., Cramer, Christopher J., Hoye, Thomas R.
Publicado 2014

Facile Conversion of syn‐[Fe(IV)(O)(TMC)](2+) into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism

por Prakash, Jai, Sheng, Yuan, Draksharapu, Apparao, Klein, Johannes E. M. N., Cramer, Christopher J., Que, Lawrence
Publicado 2019

Stereoregular functionalized polysaccharides via cationic ring-opening polymerization of biomass-derived levoglucosan

por Porwal, Mayuri K., Reddi, Yernaidu, Saxon, Derek J., Cramer, Christopher J., Ellison, Christopher J., Reineke, Theresa M.
Publicado 2022

Radical ring-opening polymerization of sustainably-derived thionoisochromanone

por Prebihalo, Emily A., Luke, Anna M., Reddi, Yernaidu, LaSalle, Christopher J., Shah, Vijay M., Cramer, Christopher J., Reineke, Theresa M.
Publicado 2023

Correction: Radical ring-opening polymerization of sustainably-derived thionoisochromanone

por Prebihalo, Emily A., Luke, Anna M., Reddi, Yernaidu, LaSalle, Christopher J., Shah, Vijay M., Cramer, Christopher J., Reineke, Theresa M.
Publicado 2023

Copper-catalysed benzylic C–H coupling with alcohols via radical relay enabled by redox buffering

por Hu, Huayou, Chen, Si-Jie, Mandal, Mukunda, Pratik, Saied Md, Buss, Joshua A., Krska, Shane W., Cramer, Christopher J., Stahl, Shannon S.
Publicado 2020

Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis

por Halvagar, Mohammad Reza, Solntsev, Pavlo V., Lim, Hyeongtaek, Hedman, Britt, Hodgson, Keith O., Solomon, Edward I., Cramer, Christopher J., Tolman, William B.
Publicado 2014

A porous, electrically conductive hexa-zirconium(iv) metal–organic framework

por Goswami, Subhadip, Ray, Debmalya, Otake, Ken-ichi, Kung, Chung-Wei, Garibay, Sergio J., Islamoglu, Timur, Atilgan, Ahmet, Cui, Yuexing, Cramer, Christopher J., Farha, Omar K., Hupp, Joseph T.
Publicado 2018

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO(2) to methanol

por Zhu, Yifeng, Zheng, Jian, Ye, Jingyun, Cui, Yanran, Koh, Katherine, Kovarik, Libor, Camaioni, Donald M., Fulton, John L., Truhlar, Donald G., Neurock, Matthew, Cramer, Christopher J., Gutiérrez, Oliver Y., Lercher, Johannes A.
Publicado 2020

Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations

por Marlier, Elodie E., Macaranas, Joahanna A., Marell, Daniel J., Dunbar, Christine R., Johnson, Michelle A., DePorre, Yvonne, Miranda, Maria O., Neisen, Benjamin D., Cramer, Christopher J., Hillmyer, Marc A., Tolman, William B.
Publicado 2016

Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

por Li, Zhanyong, Peters, Aaron W., Bernales, Varinia, Ortuño, Manuel A., Schweitzer, Neil M., DeStefano, Matthew R., Gallington, Leighanne C., Platero-Prats, Ana E., Chapman, Karena W., Cramer, Christopher J., Gagliardi, Laura, Hupp, Joseph T., Farha, Omar K.
Publicado 2016

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

por 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.
Publicado 2021