Search Results - Density functionals

Mathematical modeling for the potential energy of the aminophenol derivative azomethine molecule via Bezier surfaces and fuzzy inference system. by Ermiş, Temel

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Coherent Transport through Spin-Crossover Single Molecules. by Aravena, Daniel, Ruiz, Eliseo

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Mixed-Metal Pt Monolayer Electrocatalysts with Improved CO Tolerance. by Nilekar, Anand Udaykumar, Sasaki, Kotaro, Farberow, Carrie A., Adzic, Radoslav R., Mavrikakis, Manos

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Correlating the Crystal Structure of A Thiol-Protected Au Cluster and Optical Properties. by Manzhou Zhu, Aikens, Christine M., Hollander, Frederick J., Schatz, George C., Jin, Rongchao

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Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring. by Yan Zhao, Truhlar, Donald G.

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Surface-Controlled Mono/Diselective ortho C-H Bond Activation. by Qing Li, Biao Yang, Haiping Lin, Nabi Aghdassi, Kangjian Miao, Junjie Zhang, Haiming Zhang, Youyong Li, Steffen Duhm, Jian Fan, Lifeng Chi

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Assessment of the Electronic Factors Determining the Thermodynamics of "Oxidative Addition" of C-H and N-H Bonds to Ir(I) Complexes. by Wang, David Y., Choliy, Yuriy, Haibac, Michael C., Hartwig, John F., Krogh-Jespersen, Karsten, Goldman, Alan S.

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Ultraporous, Water Stable, and Breathing Zirconium-Based Metal-Organic Frameworks with ftw Topology. by Deria, Pravas, Gómez-Gualdrón, Diego A., Bury, Wojciech, Schaef, Herbert T., Wang, Timothy C., Thallapally, Praveen K., Sarjeant, Amy A., Snurr, Randall Q., Hupp, Joseph T., Farha, Omar K.

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Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies. by Majeed, Arshia, Hussain, Waqar, Yasmin, Farkhanda, Akhtar, Ammara, Rasool, Nouman

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Efficient remediation of cadmium and lead contaminated soil in coal mining areas by MICP application in hydrothermal carbon-based bacterial agents: Nucleation pathways and minerali... by Zhou, Gang, Jia, Xianchao, Xu, Yixin, Gao, Xiao, Zhao, Ziyi, Li, Lin

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Common and distinct global functional connectivity density alterations in patients with bipolar disorder with and without auditory verbal hallucination during major depressive epis... by Qiu, Lixue, Ye, Jaen, Ji, Feng, Li, Gang, Li, Gongying, Ma, Xiaoyan, Li, Ranli, Tian, Hongjun, Wang, Lina, Chen, Guangdong, Xu, Yong, Wang, Wenqiang, Jiang, Deguo, Pan, Jianshe, Zhuo, Chuanjun

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Longitudinal associations between amygdala reactivity and cannabis use in a large sample of adolescents. by Spechler, Philip A., Chaarani, Bader, Orr, Catherine, Albaugh, Matthew D., Fontaine, Nicholas R., Higgins, Stephen T., Banaschewski, Tobias, Bokde, Arun L. W., Quinlan, Erin Burke, Desrivières, Sylvane, Flor, Herta, Grigis, Antoine, Gowland, Penny, Heinz, Andreas, Ittermann, Bernd, Artiges, Eric, Martinot, Marie-Laure Paillère, Nees, Frauke, Orfanos, Dimitri Papadopoulos, Paus, Tomáš

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Quantification of axonal ingrowth and functional recovery in a myocutaneous flap model in rats with strong clinical implications. by Xie, Yun, Fang, Fang, Su, Ping, Xiao, Jiting, Zheng, Haibo, Zhuang, Yuehong

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Influence of Backbone Fluorination in Regioregular Poly(3-alkyl-4-fluoro)thiophenes. by Zhuping Fei, Boufflet, Pierre, Wood, Sebastian, Wade, Jessica, Moriarty, John, Gann, Eliot, Ratcliff, Erin L., McNeill, Christopher R., Sirringhaus, Henning, Ji-Seon Kim, Heeney, Martin

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Catalytic Enantioselective Intermolecular Desymmetrization of Azetidines. by Zhaobin Wang, Fu Kit Sheong, Sung, Herman H. Y., Williams, Ian D., Zhenyang Lin, Jianwei Sun

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Electronic and Spectroscopic Properties of Avobenzone Derivatives Attached to Mo Quadruple Bonds: Suppression of the Photochemical Enol-to-Keto Transformation. by Chisholm, Malcolm H., Durr, Christopher B., Gustafson, Terry L., Render, William T., Spilker, Thomas F., Young, Philip J.

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DFT Studies of Single Lithium Adsorption on Coronene. by Harismah, Kun, Mirzaei, Mahmoud, Moradi, Reza

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Mechanistic insights into KOH-regulated biochar derived from waste Myriophyllum aquaticum biomass for 1O2-mediated degradation of 2,4,6-trichlorophenol. by Zhou, Guangya, Zhang, Dong, Lou, Zhengzheng, Zhao, Miaomiao, Wu, Dihua, Zhang, Suling, Pan, Ying, Lü, Ting, Zhao, Hongting, Lin, Jun, Lu, Li, Zhang, Ming

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Development of a Concise Synthesis of (+)-lngenol. by McKerrall, Steven J., Jørgensen, Lars, Kuttruff, Christian A., Ungeheuer, Felix, Baran, Phil S.

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Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2-Amino-2'-hydroxy-1,1'-biaryls and Mechanism by DFT Calculations. by Hongyin Gao, Ess, Daniel H., Yousufuddin, Muhammed, Kürti, László

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