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Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials
Schmidt, Jonathan, Hoffmann, Noah, Wang, Hai‐Chen, Borlido, Pedro, Carriço, Pedro J. M. A., Cerqueira, Tiago F. T., Botti, Silvana, Marques, Miguel A. L.
Published in Advanced materials (Weinheim) (01.06.2023)
Published in Advanced materials (Weinheim) (01.06.2023)
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Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations
Rooman, Marianne, Wintjens, René
Published in Journal of biomolecular structure & dynamics (03.04.2014)
Published in Journal of biomolecular structure & dynamics (03.04.2014)
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Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without Diagonalization
Liang, Head-Gordon, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.04.2004)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.04.2004)
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N-doped porous carbon-anchored zinc single-atom as an efficient and robust heterogeneous catalyst for glycerol carbonylation with urea
Shi, Jinghui, Cui, Yunzuo, Sun, Hao, Wang, He, Liu, Chunling, Xue, Xiangxin, Li, Chuanbi, Geng, Longlong, Liu, Jingyao, Jia, Mingjun
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.06.2023)
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.06.2023)
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Mechanism of Dibenzofuran Hydrodeoxygenation on the Surface of Pt(111): A DFT Study
Wang, Xing-Bao, Xie, Zi-Zheng, Guo, Liang, Du, Zhen-Yi, Li, Wen-Ying
Published in Catalysis today (15.03.2021)
Published in Catalysis today (15.03.2021)
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Exploring the Binding Interaction Mechanism of Taxol in β‑Tubulin and Bovine Serum Albumin: A Biophysical Approach
Karthikeyan, Subramani, Bharanidharan, Ganesan, Ragavan, Sriram, Kandasamy, Saravanan, Chinnathambi, Shanmugavel, Udayakumar, Kanniyappan, Mangaiyarkarasi, Rajendiran, Suganya, Ramakrishnamurthy, Aruna, Prakasarao, Ganesan, Singaravelu
Published in Molecular pharmaceutics (04.02.2019)
Published in Molecular pharmaceutics (04.02.2019)
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Enhanced photoluminescence quantum yield of MAPbBr3 nanocrystals by passivation using graphene
Park, Youngsin, Jana, Atanu, Myung, Chang Woo, Yoon, Taeseung, Lee, Geungsik, Kocher, Claudius C., Ying, Guanhua, Osokin, Vitaly, Taylor, Robert A., Kim, Kwang S.
Published in Nano research (01.04.2020)
Published in Nano research (01.04.2020)
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The inclusion complexes between [Zn(dmit)2]2− anion and cyclodextrins: studied by induced circular dichroism spectra and density functional theory calculations
Wang, Qi, He, Rui, Cheng, Xian, Lu, Changsheng
Published in Journal of Inclusion Phenomena and Macrocyclic Chemistry (01.02.2011)
Published in Journal of Inclusion Phenomena and Macrocyclic Chemistry (01.02.2011)
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Computational Insights into the Charge Relaying Properties of β-Turn Peptides in Protein Charge Transfers
Zhang, Ru, Liu, Jinxiang, Yang, Hongfang, Wang, Shoushan, Zhang, Meng, Bu, Yuxiang
Published in Chemphyschem (02.02.2015)
Published in Chemphyschem (02.02.2015)
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Atomically dispersed MoNi alloy catalyst for partial oxidation of methane
Ding, Zheyuan, Chen, Sai, Yang, Tingting, Sheng, Zunrong, Zhang, Xianhua, Pei, Chunlei, Fu, Donglong, Zhao, Zhi-Jian, Gong, Jinlong
Published in Nature communications (31.05.2024)
Published in Nature communications (31.05.2024)
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Dynamic Modulation of Keto‐Enol Tautomerism in Electrolytes for Aqueous Zinc Batteries
Song, Li, Yang, Xiaolong, Zheng, Xinhua, Wang, Mingming, Luo, Ruihao, Jiang, Taoli, Zhao, Guili, Shen, Dongyang, Ye, Lyuzhou, Chen, Wei
Published in Angewandte Chemie International Edition (17.06.2025)
Published in Angewandte Chemie International Edition (17.06.2025)
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Strain effects on the work function of an organic semiconductor
Wu, Yanfei, Chew, Annabel R., Rojas, Geoffrey A., Sini, Gjergji, Haugstad, Greg, Belianinov, Alex, Kalinin, Sergei V., Li, Hong, Risko, Chad, Brédas, Jean-Luc, Salleo, Alberto, Frisbie, C. Daniel
Published in Nature communications (01.02.2016)
Published in Nature communications (01.02.2016)
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