Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA2Π1/2⇔KHeB2Σ1/2 von Belcher, Lachlan T., Lewis, Charlton D., Kedziora, Gary S., Weeks, David E.

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High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI a... von LISCHKA, Hans, SHEPARD, Ron, ZHIYONG ZHANG, PITZER, Russell M, SHAVITT, Isaiah, DALLOS, Michal, MÜLLER, Thomas, SZALAY, Péter G, SETH, Michael, KEDZIORA, Gary S, YABUSHITA, Satoshi

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Bond breaking in epoxy systems: A combined QM/MM approach von Barr, Stephen A., Kedziora, Gary S., Ecker, Allison M., Moller, James C., Berry, Rajiv J., Breitzman, Tim D.

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Atomistic prediction of plane stress behavior of glassy thermosets von Moller, James C., Kedziora, Gary S., Barr, Stephen A., Breitzman, Timothy D., Berry, Rajiv J.

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The Effect of Water on Electron Transfer through Conductive Oligo(phenylene vinylene) Quinones von Lebedev, Nikolai, Griva, Igor, Kedziora, Gary S, Blom, Anders, Schnur, Joel M

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On the Role of Oxygen in the Formation of Electron Transmission Channels in Oligo(Phenylene Vinylene) Quinone Molecular Conductance von Lebedev, Nikolai, Griva, Igor, Trammell, Scott A, Kedziora, Gary S, Tender, Leonard M, Schnur, Joel

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Efficiency and Mechanism of Catalytic Siloxane Exchange in Vitrimer Polymers: Modeling and Density Functional Theory Investigations von Islam, Md. Sherajul, Kedziora, Gary, Lee, Jonghoon, Stafford, Alex, Varshney, Vikas, Nepal, Dhriti, Baldwin, Luke A., Roy, Ajit K.

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Counter charge cluster formation in molecular doping of molybdenum disulfide von Lee, Jonghoon, Kedziora, Gary, Glavin, Nicholas, Roy, Ajit K.

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Bond breaking in stretched molecules: multi-reference methods versus density functional theory von Kedziora, Gary S., Barr, Stephen A., Berry, Rajiv, Moller, James C., Breitzman, Timothy D.

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Hierarchical Assembly of Gold Nanoparticles on Graphene Nanoplatelets by Spontaneous Reduction: Implications for Smart Composites and Biosensing von Ren, Yixin, Rao, Rahul, Bhusal, Shusil, Varshney, Vikas, Kedziora, Gary, Wheeler, Robert, Kang, Youngjong, Roy, Ajit, Nepal, Dhriti

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Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration von Erxleben, Nathan D., Kedziora, Gary S., Urban, Joseph J.

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Q-Chem 2.0: a high-performance ab initio electronic structure program package von Kong, Jing, White, Christopher A., Krylov, Anna I., Sherrill, David, Adamson, Ross D., Furlani, Thomas R., Lee, Michael S., Lee, Aaron M., Gwaltney, Steven R., Adams, Terry R., Ochsenfeld, Christian, Gilbert, Andrew T. B., Kedziora, Gary S., Rassolov, Vitaly A., Maurice, David R., Nair, Nikhil, Shao, Yihan, Besley, Nicholas A., Maslen, Paul E., Dombroski, Jeremy P., Daschel, Holger, Zhang, Weimin, Korambath, Prakashan P., Baker, Jon, Byrd, Edward F. C., Van Voorhis, Troy, Oumi, Manabu, Hirata, So, Hsu, Chao-Ping, Ishikawa, Naoto, Florian, Jan, Warshel, Arieh, Johnson, Benny G., Gill, Peter M. W., Head-Gordon, Martin, Pople, John A.

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Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities von Kedziora, Gary S., Shavitt, Isaiah

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The accuracy of molecular bond lengths computed by multireference electronic structure methods von Shepard, Ron, Kedziora, Gary S., Lischka, Hans, Shavitt, Isaiah, Müller, Thomas, Szalay, Péter G., Kállay, Mihály, Seth, Michael

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A systematic ab initio investigation of the open and ring structures of ozone von Müller, Thomas, Xantheas, Sotiris S., Dachsel, Holger, Harrison, Robert J., Nieplocha, Jaroslaw, Shepard, Ron, Kedziora, Gary S., Lischka, Hans

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The relativistic Dirac–Coulomb–Fock effect on atomization energies von Kedziora, Gary S., Pople, John A., Rassolov, Vitaly A., Ratner, Mark A., Redfern, Paul C., Curtiss, Larry A.

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Calculating dipole and quadrupole polarizabilities relevant to surface enhanced Raman spectroscopy von Kedziora, Gary S., Schatz, George C.

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Scalar relativistic effects on energies of molecules containing atoms from hydrogen through argon von Kedziora, Gary S., Pople, John A., Ratner, Mark A., Redfern, Paul C., Curtiss, Larry A.

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry von Hans Lischka, Ron Shepard, Thomas Müller, Péter G Szalay, Russell M Pitzer, Adelia JA Aquino, Mayzza M Araújo do Nascimento, Mario Barbatti, Lachlan T Belcher, Jean-Philippe Blaudeau, Itamar Borges, Scott R Brozell, Emily A Carter, Anita Das, Gergely Gidofalvi, Leticia González, William L Hase, Gary Kedziora, Miklos Kertesz, Fábris Kossoski, Francisco BC Machado, Spiridoula Matsika, Silmar A do Monte, Dana Nachtigallová, Reed Nieman, Markus Oppel, Carol A Parish, Felix Plasser, Rene FK Spada, Eric A Stahlberg, Elizete Ventura, David R Yarkony, Zhiyong Zhang

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Q-Chem 2.0: a high-performanceab initio electronic structure program package von Kong, Jing, White, Christopher A., Krylov, Anna I., Sherrill, David, Adamson, Ross D., Furlani, Thomas R., Lee, Michael S., Lee, Aaron M., Gwaltney, Steven R., Adams, Terry R., Ochsenfeld, Christian, Gilbert, Andrew T. B., Kedziora, Gary S., Rassolov, Vitaly A., Maurice, David R., Nair, Nikhil, Shao, Yihan, Besley, Nicholas A., Maslen, Paul E., Dombroski, Jeremy P., Daschel, Holger, Zhang, Weimin, Korambath, Prakashan P., Baker, Jon, Byrd, Edward F. C., Van Voorhis, Troy, Oumi, Manabu, Hirata, So, Hsu, Chao-Ping, Ishikawa, Naoto, Florian, Jan, Warshel, Arieh, Johnson, Benny G., Gill, Peter M. W., Head-Gordon, Martin, Pople, John A.

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