Search Results - Density functionals

Associations between social network characteristics and suicidal thoughts among refugees in the Southwest U.S. by Um, Mee Young, Maleku, Arati, Kim, Youn Kyoung, Baccam, Zoe, Raut, Shambika, Abdullah, Sabaa, Shahin, Jamil, Hesswany, Aiman, Sheikh, Muktar, Taknan, Tom, Assumani, Martin, Pariyar, Tek

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Theoretical Investigations Into the Variability of the 15N Solid-State NMR Parameters Within an Antimicrobial Peptide Ampullosporin A. by CZERNEK, J., BRUS, J.

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Functional connectivity density mapping: comparing multiband and conventional EPI protocols. by Cohen, Alexander D., Tomasi, Dardo, Shokri-Kojori, Ehsan, Nencka, Andrew S., Wang, Yang

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Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study. by Jingxiang Zhao, Zhongfang Chen

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Positioning the Water Oxidation Reaction Sites in Plasmonic Photocatalysts. by Shengyang Wang, Yuying Gao, Shu Miao, Taifeng Liu, Linchao Mu, Rengui Li, Fengtao Fan, Can Li

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A-Site and B-Site Charge Orderings in an s-d Level Controlled Perovskite Oxide PbCoO. by Yuki Sakai, Junye Yang, Runze Yu, Hajime Hojo, Ikuya Yamada, Ping Miao, Sanghyun Lee, Shuki Torii, Takashi Kamiyama, Marjana Lezaić, Gustav Bihlmayer, Masaichiro Mizumaki, Komiyama, Jun, Takashi Mizokawa, Hajime Yamamoto, Takumi Nishikubo, Yuichiro Hattori, Kengo Oka, Yunyu Yin, Jianhong Dai

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Dynamic Stabilization of Metal Oxide-Water Interfaces. by Mcbriarty, Martin E., Von Rudorff, Guido Falk, Stubbs, Joanne E., Eng, Peter J., Blumberger, Jochen, Rosso, Kevin M.

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Identification of Dimeric Methylalumina Surface Species during Atomic Layer Deposition Using Operando Surface-Enhanced Raman Spectroscopy. by Hackler, Ryan A., McAnally, Michael O., Schatz, George C., Stair, Peter C., Van Duyne, Richard P.

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Chemical Insights into the Design and Development of Face-Centered Cubic Ruthenium Catalysts for Fischer-Tropsch Synthesis. by Wei-Zhen Li, Jin-Xun Liu, Jun Gu, Wu Zhou, Si-Yu Yao, Rui Si, Yu Guo, Hai-Yan Su, Chun-Hua Yan, Wei-Xue Li, Ya-Wen Zhang, Ding Ma

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Disrupted functional connectivity density in irritable bowel syndrome patients. by Weng, Yifei, Qi, Rongfeng, Liu, Chang, Ke, Jun, Xu, Qiang, Wang, Fangyu, Zhang, Long, Lu, Guang, Zhang, Long Jiang, Lu, Guang Ming

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Atomic scale insight into the adsorption mechanism of aspartic acid on Ti-6Al-4V dental implants: a combination of DFT and AIMD. by Yang, Yang, Wang, Jiu-Ning, Hu, Li-Xia, Qasim, Qasim, Liu, Xue-Cheng, Xu, Wei

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Investigations of Physical Properties of XTiH and Implications for Solid State Hydrogen Storage. by AL, Selgin

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Preliminary evaluation of green terpolymer of nano poly (methyl methacrylate/dimethylaminoethyl methacrylate/acrylamide) for the consolidation of bone artifacts. by Abdel-Maksoud, Gomaa, Fahim, Asmaa M., Sobh, Rokaya A.

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Recyclization Rate of a Photocleaved Peptide from Multiscale Simulation. by Nieber, Harald, Hellweg, Arnim, Dottsinis, Nikos L.

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Frustrated Rotations in Single-Molecule Junctions. by Young S. Park, Widawsky, Jonathan A., Kamenetska, Maria, Steigerwald, Michael L., Hybertsen, Mark S., NuckohIs, Cohn, Venkataraman, Latha

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Carborane-Based Pincers: Synthesis and Structure of SeBSe and SBS Pd(ll) Complexes. by Spokoyny, Alexander M., Reuter, Matthew G., Stern, Charlotte L., Ratner, Mark A., Seideman, Tamar, Mirkin, Chad A.

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A Stable Hyponitrite-Bridged Iron Porphyrin Complex. by Xu, Nan, Campbell, Adam L. O., Powell, Douglas R., Khandogin, Jana, Richter-Addo, George B.

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Theoretical Insights into the Origin of Photoluminescence of Au(SR) Nanoparticles. by Weerawardene, K. L. Dimuthu M., Aikens, Christine M.

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Following the Reduction of Oxygen on TiO Anatase (101) Step by Step. by Setvin, Martin, Aschauer, Ulrich, Hulva, Jan, Simschitz, Thomas, Daniel, Benjamin, Schmid, Michael, Selloni, Annabella, Diebold, Ulrike

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Modeling Ti/Ge Distribution in LiTiGe(PO) NASICON Series by P MAS NMR and First-Principles DFT Calculations. by Diez-Gómez, Virginia, Arbi, Kamel, Sanz, Jesús

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