Search Results - "Bao, Jie J."

Multiconfiguration Pair-Density Functional Theory by Sharma, Prachi, Bao, Jie J, Truhlar, Donald G, Gagliardi, Laura

“…Kohn-Sham density functional theory with the available exchange-correlation functionals is less accurate for strongly correlated systems, which require a…”
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Compressed-State Multistate Pair-Density Functional Theory by Bao, Jie J, Zhou, Chen, Truhlar, Donald G

“…Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference method that can be used to calculate excited states. However, MC-PDFT potential…”
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Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree–Fock Orbitals by Bao, Jie J, Truhlar, Donald G

“…Multireference perturbation theory (MR-PT2, e.g., MS-CASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) use a multiconfigurational wave…”
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OpenMolcas: From Source Code to Insight by Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

“…In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already…”
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Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT by Bao, Jie J, Dong, Sijia S, Gagliardi, Laura, Truhlar, Donald G

“…Multireference methods such as multistate complete active space second-order perturbation theory (MS-CASPT2) and multiconfiguration pair-density functional…”
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Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory by Wu, Dihua, Zhou, Chen, Bao, Jie J, Gagliardi, Laura, Truhlar, Donald G

“…Zero-field splitting (ZFS) is a fundamental molecular property that is especially relevant for single-molecule magnets (SMMs), electron paramagnetic resonance…”
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Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory by Bao, Jie J, Gagliardi, Laura, Truhlar, Donald G

“…Alkaline earth dimers have small bond energies (less than 5 kcal/mol) that provide a difficult challenge for electronic structure calculations. They are…”
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Application of Multiconfiguration Pair-Density Functional Theory to the Diels–Alder Reaction by Mitchell, Erica C., Scott, Thais R., Bao, Jie J., Truhlar, Donald G.

“…Transition states for Diels–Alder reactions are strongly correlated, as evidenced by high-to-very-high M diagnostics, and therefore they require treatment by…”
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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory by Calio, Paul B., Hermes, Matthew R., Bao, Jie J., Galván, Ignacio Fdez, Lindh, Roland, Truhlar, Donald G., Gagliardi, Laura

“…Compressed multistate pair-density functional theory (CMS-PDFT) is a multistate version of multiconfiguration pair-density functional theory that can capture…”
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Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory by Zhou, Chen, Hermes, Matthew R, Wu, Dihua, Bao, Jie J, Pandharkar, Riddhish, King, Daniel S, Zhang, Dayou, Scott, Thais R, Lykhin, Aleksandr O, Gagliardi, Laura, Truhlar, Donald G

“…Strong electron correlation plays an important role in transition-metal and heavy-metal chemistry, magnetic molecules, bond breaking, biradicals, excited…”
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Analytic gradients for compressed multistate pair-density functional theory by Bao, Jie J., Hermes, Matthew R., Scott, Thais R., Sand, Andrew M., Lindh, Roland, Gagliardi, Laura, Truhlar, Donald G.

“…Photochemical reactions often involve states that are closely coupled due to near degeneracies, for example by proximity to conical intersections. Therefore, a…”
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Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P 4 to Two P 2 by Oakley, Meagan S, Bao, Jie J, Klobukowski, Mariusz, Truhlar, Donald G, Gagliardi, Laura

“…The potential energy surface for the thermal decomposition of P → 2P was computed along the C reaction trajectory. Single-reference methods were not suitable…”
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Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2 by Oakley, Meagan S, Bao, Jie J, Klobukowski, Mariusz, Truhlar, Donald G, Gagliardi, Laura

“…The potential energy surface for the thermal decomposition of P4 → 2P2 was computed along the C 2v reaction trajectory. Single-reference methods were not…”
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry by Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Olivucci, Massimo, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

“…The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible…”
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Multi-State Pair-Density Functional Theory by Bao, Jie J, Zhou, Chen, Varga, Zoltan, Kanchanakungwankul, Siriluk, Gagliardi, Laura, Truhlar, Donald G

“…Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations…”
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Gigacycle Fatigue Behavior of 1 800 MPa Grade High Strength Spring Steel for Automobile Lightweight by Ji-ming ZHANG Ling-kang JI Dong-jie BAO Yao-rong FENG Shou-xin LI Yu-qing WENG

“…Gigacycle fatigue behavior of 60Si2CrVA high strength spring steel was investigated by ultrasonic fatigue test machine. Fatigue fractography was observed by…”
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