Theoretical Investigations of <i>Para</i>-Methoxystyrene/Styrene Polymerization Catalyzed by Cationic Methyl- and Dibenzobarrelene-Based <i>α</i>-Diimine Palladium Complexes by Ling Zhu, Yi Luo, Xin Wen, Wenzhen Zhang, Guangli Zhou

Subjects: “…density functional theory…”
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Reactions of Hydrogen-Passivated Silicon Vacancies in <i>α</i>-Quartz with Electron Holes and Hydrogen by Teofilo Cobos Freire, Jack Strand, Alexander L. Shluger

Subjects: “…density functional theory…”
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Theoretical insights into the role of defects in the optimization of the electrochemical capacitance of graphene by Alex Aziz, Wei Yu, Rui Tang, Rachel Crespo-Otero, Devis Di Tommaso, Hirotomo Nishihara

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Molecular structures and optical properties of Schiff bases derived from pyrrole alkyl ketones and 1-aminophethalazine: DFT calculations by Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Jaber Jahanbin Sardroodi

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Study of photosensitizer dyes for high-performance dye-sensitized solar cells application: A computational investigation by M. Ashraful Hasan, Ismail M.M. Rahman, Jamal Uddin, Faisal Islam Chowdhury

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Modification of a ReaxFF potential at short range for energetic materials by Weiyi Li, Tao Wang, Wenhua Li, Jintao Wang, Wanxiao Guo, Zexin Jiang, Yilin Fang, Xiyao Yun, Ning Gao

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Using high pressure to understand the behavior of organic molecular crystals by María Guadalupe Vasquez-Ríos

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Evaluation of machine learning models for the accelerated prediction of density functional theory calculated 19F chemical shifts based on local atomic environments by Sophia Li, Emma Wang, Leia Pei, Sourodeep Deb, Prashanth Prabhala, Sai Hruday Reddy Nara, Raina Panda, Shiven Eltepu, Marx Akl, Larry McMahan, Edward Njoo

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Boosting oxygen evolution performance over synergistic tiara nickel clusters and thin layered double hydroxides by Xinrui Gu, Song Guo, Yifei Zhang, Jingjing Zhang, Piracha Sanwal, Liangliang Xu, Zhen Zhao, Rongchao Jin, Gao Li

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Unravelling Lithium Interactions in Non-Flammable Gel Polymer Electrolytes: A Density Functional Theory and Molecular Dynamics Study by Nasser AL-Hamdani, Paula V. Saravia, Javier Luque Di Salvo, Sergio A. Paz, Giorgio De Luca

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Control of sensitivity in metal oxide electrolyte gated field-effect transistor-based glucose sensor by electronegativity modulation by Aeran Song, Min Jung Kim, Dong-Joon Yi, Soyeong Kwon, Dong-Wook Kim, Seunghwan Kim, Jee-Hwan Bae, Soohyung Park, You Seung Rim, Kwang-Sik Jeong, Kwun-Bum Chung

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Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation by Arda Erbasan, Hande Ustunel, Daniele Toffoli

Subjects: “…density functional theory…”
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Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications by A. Qadoos, Muhammad Rashid, M.N. Naeem, Zhenyi Jiang, Muhammad Moin, Mehrunisa Babar

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Revealing the electron driven mechanism in metal catalyzed Kumada cross coupling reaction by Noriyuki Takai, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, Takao Tsuneda

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Theoretical Investigation of W(CO)6 and CO Selenization Process by Nadire Nayir

Subjects: “…density functional theory…”
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Optical properties of Gd3+ doped bismuth silicate crystals based on first principles by Yan Huang, Xuefeng Xiao, Yan Zhang, Jiashun Si, Shuaijie Liang, Qingyan Xu, Huan Zhang, Lingling Ma, Cui Yang, Xuefeng Zhang, Jiayue Xu, Tian Tian, Hui Shen

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A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

Subjects: “…density functional theory…”
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Synthesis, spectral analysis, and DFT studies of the novel pyrano[3,2-c] quinoline-based 1,3,4-thiadiazole for enhanced solar cell performance by Ibtisam Alali, Magdy A. Ibrahim, N. Roushdy, Al-Shimaa Badran, Alaa Muqbil Alsirhani, A.A.M. Farag

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Machine-learned interatomic potentials for accurate analysis of the mechanical properties of boron nitride sheets by Vijay Choyal, Mahesh Patil, Nitin Luhadiya, S I Kundalwal

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Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties by Helena Butkiewicz, Michał Chodkiewicz, Anders Ø. Madsen, Anna A. Hoser

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