Theoretical Study of Photochromic Compounds: Part 3. Prediction of Thermal Stability by Patel, Pansy D, Masunov, Artëm E

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Mechanistic insights for enhancing activity and stability of Nb-incorporated silicates for selective ethylene epoxidation by Yan, Wenjuan, Ramanathan, Anand, Patel, Pansy D., Maiti, Swarup K., Laird, Brian B., Thompson, Ward H., Subramaniam, Bala

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Theoretical Study of Photochromic Compounds. 1. Bond Length Alternation and Absorption Spectra for the Open and Closed Forms of 29 Diarylethene Derivatives by Patel, Pansy D, Masunov, Artëm E

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A density functional theory study of ethylene epoxidation catalyzed by niobium-doped silica by Patel, Pansy D., Laird, Brian B., Thompson, Ward H.

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Roadmap on methods and software for electronic structure based simulations in chemistry and materials by Blum, Volker, Asahi, Ryoji, Autschbach, Jochen, Bannwarth, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Burns, Lori, Crawford, T. Daniel, Dawson, William, de Jong, Wibe Albert, Draxl, Claudia, Filippi, Claudia, Genovese, Luigi, Giannozzi, Paolo, Govind, Niranjan, Hammes-Schiffer, Sharon, Hammond, Jeff, Hourahine, Benjamin, Jain, Anubhav, Kanai, Yosuke, Kent, Paul, Larsen, Ask Hjorth, Lehtola, Susi, Li, Xiaosong, Lindh, Roland, Maeda, Satoshi, Makri, Nancy, Moussa, Jonathan, Nakajima, Takahito, Nash, Jessica, Oliveira, Micael, Patel, Pansy, Pizzi, Giovanni, Pourtois, Geoffrey, Pritchard, Benjamin, Rabani, Eran, Reiher, Markus, Reining, Lucia, Ren, Xinguo, Rossi, Mariana, Schlegel, H. Bernhard, Seriani, Nicola, Slipchenko, Lyudmila, Thom, Alexander, Valeev, Edward, van Troeye, Benoit, Visscher, Lucas, Vlcek, Vojtech, Werner, Hans-Joachim, Williams-Young, David, Windus, Theresa

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Theoretical study of photochromic compounds, part 2: Thermal mechanism for byproduct formation and fatigue resistance of diarylethenes used as data storage materials by Patel, Pansy D., Mikhailov, Ivan A., Belfield, Kevin D., Masunov, Artëm E.

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Roadmap on methods and software for electronic structure based simulations in chemistry and materials by Blum, Volker, Asahi, Ryoji, Autschbach, Jochen, Bannwarth, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Burns, Lori A., Crawford, T. Daniel, Dawson, William, de Jong, Wibe Albert, Draxl, Claudia, Filippi, Claudia, Genovese, Luigi, Giannozzi, Paolo, Govind, Niranjan, Hammes-Schiffer, Sharon, Hammond, Jeff R., Hourahine, Benjamin, Jain, Anubhav, Kanai, Yosuke, Kent, Paul R. C., Larsen, Ask Hjorth, Lehtola, Susi, Li, Xiaosong, Lindh, Roland, Maeda, Satoshi, Makri, Nancy, Moussa, Jonathan, Nakajima, Takahito, Nash, Jessica A., Oliveira, Micael T., Patel, Pansy D., Pizzi, Giovanni, Pourtois, Geoffrey, Pritchard, Benjamin P., Rabani, Eran, Reiher, Markus, Reining, Lucia, Ren, Xinguo, Rossi, Mariana, Schlegel, H. Bernhard, Seriani, Nicola, Slipchenko, Lyudmila V., Thom, Alexander, Valeev, Edward F., Van Troeye, Benoit, Visscher, Lucas, Vlcek, Vojtech, Werner, Hans-Joachim, Williams-Young, David B., Windus, Theresa

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Pharmacophoric Features of Biguanide Derivatives:  An Electronic and Structural Analysis by Bharatam, Prasad V, Patel, Dhilon S, Iqbal, Pansy

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Ab initio study on N,N′,N″-triaminoguanidine by Iqbal, Pansy, Patel, Dhilon S., Bharatam, Prasad V.

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