Resultados de búsqueda - Density functionals

The fate of diclofenac in anaerobic fermentation of waste activated sludge. por Yang, Jingnan, Duan, Abing, Wang, Jianwu, Yang, Xianli, Liu, Xuran, Xiao, Fengjiao, Qin, Fanzhi, Yu, Yali, Wang, Dongbo

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A broad assessment of Eremurus spectabilis M. Bieb: chemical and elemental composition, total phenolic and antimicrobial activity analysis, and quantum chemical calculations of rad... por Tegin, İbrahim, Hallaç, Bülent, Sabancı, Nazmiye, Sadik, Betül, Fidan, Mehmet, Yabalak, Erdal

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Estimation of Nonparametric Models With Simultaneity. por Matzkin, Rosa L.

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Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene. por Yu, Peiyuan, Chen, Tiffany Q., Yang, Zhongyue, He, Cyndi Qixin, Patel, Ashay, Lam, Yu-hong, Liu, Ching-Yang, Houk, K. N.

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Water-Ice Analog ues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu (111). por Liriano, Melissa L., Gattinoni, Chiara, Lewis, Emily A., Murphy, Colin J., Sykes, E. Charles H., Michaelides, Angelos

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Cleaving Dihydrogen with Tetra(o-tolyl)diborane(4). por Tsukahara, Nana, Hiroki Asakawa, Ka-Ho Lee, Zhenyang Lin, Makoto Yamashita

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Positional Variance in NMR Crystallography. por Hofstetter, Albert, Emsley, Lyndon

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First Principle DFT Study of Electric Field Effects on the Characteristics of Bilayer Graphene. por Sabzyan, Hassan, Sadeghpour, Narges

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An In Silico Design Tool for Fe(ll) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes. por Deeth, Robert J., Anastasi, Anna E., Wilcockson, Martin J.

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Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure—Charge Transport Relationships. por Vura-Weis, Josh, Ratner, Mark A., Wasielewski, Michael A.

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Uncovering the Role of Oxygen Atom Transfer in Ru-Based Catalytic Water Oxidation. por Moonshiram, Dooshaye, Pineda-Galvan, Yuliana, Erdman, Darren, Palenik, Mark, Zong, Ruifa, Thummel, Randolph, Pushkar, Yulia

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Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity. por Leto, Domenick F., Massie, Allyssa A., Rice, Derek B., Jackson, Timothy A.

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HIV-1 Capsid Function Is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD. por Huilan Zhang, Guangjin Hou, Manman Lu, Polenova, Tatyana, Jinwoo Ahn, Byeon, In-Ja L., Gronenborn, Angela M., Langmead, Christopher J., Perilla, Juan R., Schulten, Klaus, Ivan Hung, Gor'kov, Peter L., Zhehong Gan, Brey, William W., Case, David A.

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Stable 3,6-Linked Fluorenyl Radical Oligomers with Intramolecular Antiferromagnetic Coupling and Polyradical Characters. por Xuefeng Lu, Sangsu Lee, Jun Oh Kim, Gopalakrishna, Tullimilli Y., Hoa Phan, Tun Seng Herng, Zhenglong Lim, Zebing Zeng, Jun Ding, Dongho Kim, Jishan Wu

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An Energetic Comparison of Different Models for the Oxygen Evolving Complex of Photosystem II. por Siegbahn, Per E. M.

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Heavier Group 2 Metals and Intermolecular Hydroamination: A Computational and Synthetic Assessment. por Barrett, Anthony G. M., Brinkmann, Christine, Crimmin, Mark R., Hill, Michael S., Hunt, Patricia, Procopiou, Panayiotis A.

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Theoretical Investigation of Water Exchange on the Nanometer-Sized Polyoxocation AlOAl(OH)(HO) (Keggin-Al) in Aqueous Solution. por Zhaosheng Qian, Hui Feng, Wenjing Yang, Shuping Bi

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Is Osmium Diboride An Ultra-Hard Material? por Jun Yang, Hong Sun, Changfeng Chen

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Imido Exchange in Bis(imido) Uranium(Vl) Complexes with Aryl Isocyanates. por Spencer, Liam P., Ping Yang, Scott, Brian L., Batista, Enrique R., Boncella, James M.

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Dramatic Differences between the Energy Landscapes of SiO and SiS Zeotype Materials. por Zwijnenburg, Martijn A., Corà, Furio, Bell, Robert G.

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