Mechanisms for interactions of H2S and Hg0 with oxygen carrier LaMnO3 during chemical looping combustion: a DFT study by Zhongze Bai, Kai H. Luo

Subjects: Get full text

Investigation of Configurations of \begin{document}${ \left[{\bf{UO}}_{\bf{2}}({\bf{OH}})_{\boldsymbol{m}}({\bf{H}}_{\bf{2}}{\bf{O}})_{\boldsymbol{n}}\right]^{{\bf{2}}-{\boldsymbol... by Xiu-lin ZENG, Meng-ke TIAN, Shuang-ling TANG, Xue-hai JU

Subjects: Get full text

Role of Oxygen Functional Groups in Electrochemical Sodium Ion Intercalation into Oxygen-Functionalized Graphitic Carbon Materials by Junichi INAMOTO, Akane INOO, Rika MATSUMOTO, Yoshiaki MATSUO

Subjects: Get full text

Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system by Areeg Sajjad, Sehrish Sarfaraz, Malai Haniti Sheikh Abdul Hamid, Natasha A. Keasberry, Ahmed Lakhani, Nadeem S. Sheikh, Khurshid Ayub

Subjects: Get full text

Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys by Fengkai Lu, Jianguo Tang, Wenbin Tu, Huijin Tao, Lingying Ye, Shengdan Liu, Xin Zhan, Lehang Ma, Xiyan Hu, Chenlu Yu

Subjects: Get full text

Comparative DFT Study of K₂AgSbBr₆ and K₂NaScBr₆: Exploring the Role of B^′B^″ Cation Substitution on Material Prope... by Abdelkebir Ejjabli, Mohamed Karouchi, Hamza Errahoui, Abdelmounaim Laassouli, Aymane El haji, Youssef Lachtioui, Omar Bajjou

Subjects: Get full text

Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins by Anannya Kalita, Rabu Ranjan Changmai, Manabendra Sarma, Monali Dutta Saikia

Subjects: Get full text

DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug by Kaynat Akhtar, Sehrish Sarfaraz, Muhammad Yar, Malai Haniti Sheikh Abdul Hamid, Nadeem S. Sheikh, Khurshid Ayub

Subjects: Get full text

Transition metal dopants modulate the band gap and electronic structure of corrugated graphitic carbon nitride by Edgar Clyde R. Lopez

Subjects: “…Density functional theory…”
Get full text

Virtual screening of n-type organic semiconductors using exhaustive band structure calculations by Tomoharu Okada, Wataru Fujiwara, Hiroshi Katagiri, Hiroyuki Matsui

Subjects: Get full text

Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode by Mansoure Ilkhani, Reza Faghih Mirzaee, Shadi Sadeghian

Subjects: Get full text

A study on the interaction of N–acetylneyramic acid with monosaccharides adsorpbted on ultrafine silica surface by L. M. Ushakova, E. M. Demianenko, M. I. Terets, V. V. Lobanov, N. T. Kartel

Subjects: Get full text

Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT) by John Henry Rakini Chanderasekaran, Subramanian Nithiyanantham

Subjects: Get full text

Engineering the coordination environment of Ni and Pd dual active sites for promoting the oxygen reduction reaction by Lei Li, Xiaoxia Wu, Ruotong Zhang, Narsu Bai, Min Zhang, Yuhua Wen

Subjects: Get full text

Tailoring the properties of the 2D ferromagnet CrSBr by lanthanide doping by Sourav Dey, Dorye L Esteras, José J Baldoví

Subjects: Get full text

Exploring alkylpyrazine stability across aggregation states: a DFT perspective by Manjeet Bhatia

Subjects: Get full text

Fermi Arcs Dominating the Electronic Surface Properties of Trigonal PtBi2 by Sven Hoffmann, Sebastian Schimmel, Riccardo Vocaturo, Joaquin Puig, Grigory Shipunov, Oleg Janson, Saicharan Aswartham, Danny Baumann, Bernd Büchner, Jeroen van den Brink, Yanina Fasano, Jorge I. Facio, Christian Hess

Subjects: “…density functional theory…”
Get full text

Structural, Electronic, and Optical Properties of Zinc Oxide Nanosheets in the Presence of Cadmium Impurities by Razieh Beiranvand

Subjects: “…density functional theory (dft)…”
Get full text

Calculation of the electronic absorption spectrum of a nanocluster (TiO2)15 doped with a nitrogen atom by G.P. Mikhailov

Subjects: Get full text

Single p-block atom doped boron nitride monolayer: versatile catalysts for nitrate reduction beyond transition metals by Md Tarikal Nasir, Qingchao Fang, Hanqing Yin, Dimuthu Wijethunge, Xiuwen Zhou, Anthony P O’Mullane, Aijun Du

Subjects: Get full text