Classification of the Crystal Structures of Orthosilicate Cathode Materials for Li-Ion Batteries by Artificial Neural Networks by Mookala Premasudha, Bhumi Reddy Srinivasulu Reddy, Kwon-Koo Cho, Ahn Hyo-Jun, Jae-Kyung Sung, Nagireddy Gari Subba Reddy

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

Cooperative twinning behavior leads to superior mechanical properties in a coherently precipitated high-entropy alloy by Shuai Yuan, Xinghao Du, Dezheng liu, Chenxi Yuan, Zeyu Xing, Jinyu Zhang, Hechuan Ma, Shijun Zhao, Wanpeng Li, Baolin Wu, Jun Sun

Subjects: Get full text

Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains by Nusrat Jahan, Farah B.H. Pritu, Md Rasidul Islam, Budrun Neher, M Mahbubur Rahman, Farid Ahmed

Subjects: Get full text

Theoretical Study of CO, NO, NO₂, Cl₂, and H₂S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications by Piumantha Samaranayake, Azeez Ahamed, Visal de Silva, Nadeesha Manohari Wickramage, Muhammad Raziq Rahimi Kooh, Roshan Thotagamuge

Subjects: Get full text

Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT approach by G. Sneha, R. D. Eithiraj

Subjects: Get full text

The effect of uniaxial compressive and tensile strains on the structural, dynamical, electronic, and optical properties of ZrCl2 monolayer: Ab-initio calculations by Hind Alqurashi, Bothina Hamad, M.O. Manasreh

Subjects: “…Density functional theory (DFT)…”
Get full text

Comparative analysis of antioxidant activity and content of (poly)phenolic compounds in cabernet sauvignon and merlot wines of Slovenian and Serbian vineyards by Elvira Mavric-Scholze, Dušica Simijonović, Edina Avdović, Dejan Milenković, Sabina Šaćirović, Andrija Ćirić, Zoran Marković

Subjects: Get full text

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…”
Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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…”
Get full text

CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation by Youssef Miyah, Mohammed Benjelloun, Fatiha Mejbar, Salma Ssouni, Mohamed El-Habacha, Soulaiman Iaich, Noureddine El Messaoudi, Marouane Zerrouq, Mohammed Souilah, Anissa Lahrichi, Farid Zerrouq

Subjects: Get full text

Machine learning configuration-dependent friction tensors in Langevin heatbaths by Matthias Sachs, Wojciech G Stark, Reinhard J Maurer, Christoph Ortner

Subjects: Get full text

The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity by Modrić, Marina, Božičević, Marin, Odak, Ilijana, Talić, Stanislava, Barić, Danijela, Mlakić, Milena, Raspudić, Anamarija, Škorić, Irena

Subjects: Get full text

The impact of ion beams and thermal annealing on the structure and electrophysical properties of individual multi-walled carbon nanotubes and their ensembles by E. V. Knyazev, K. E. Ivlev, V. E. Kan

Subjects: Get full text

Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study by Ricardo D. Páez-López, Miguel Á. Gómez-Soto, Héctor F. Cortés-Hernández, Alejandro Solano-Peralta, Miguel Castro, Peter M. H. Kroneck, Martha E. Sosa-Torres

Subjects: Get full text

Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe₂ and NiTe₂: A Comparative Study for Spintronic and Nanoscale Applications by Yasaman Fazeli, Zahra Nourbakhsh, Shahram Yalameha, Daryoosh Vashaee

Subjects: Get full text

Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting by Seong Chan Cho, Jun Ho Seok, Hung Ngo Manh, Jae Hun Seol, Chi Ho Lee, Sang Uck Lee

Subjects: Get full text

Sulfur-vulcanized CoFe2O4 with high-efficiency photo-to-thermal conversion for enhanced CO2 reduction and mechanistic insights into selectivity by Xiaoke Chen, Ming Cai, Pengwei Huo, Yan Yan, Yue Zhang, Pengxin Li, Zhi Zhu

Subjects: Get full text

Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study by Souraya Goumri-Said, Rachida Rahmani, Abdelkader Chouaih, Mohammed Benali Kanoun

Subjects: Get full text