Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Yuxuan Fan, Xiangrui Meng, Xiaojing Liu, Jiang Wu, Yingjie Bai, Yucheng Wang, Hao Wang, Chuman He, Mengcheng Tao, Jiafu Chen Continue reading Performance optimization of all-inorganic CsGeI<sub>3</sub> solar cells: SCAPS simulation and DFT calculation
Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Yajie Wang, Xiaoyan Gan, Wei Zheng, Liling Guo, Hanxing Liu Continue reading Effectively tuning the band gap of double perovskite Cs<sub>2</sub>Ag(B<sub>x</sub>Bi<sub>1-x</sub>)Br<sub>6</sub> (B = Sb<sup>3+</sup>, In<sup>3+</sup>) thin films
Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Keita Ikeue, Yuka Miyamoto, Erika Ando Continue reading Metal-substituted layered Fe-based oxides as a solid base catalyst
Publication date: 16 November 2023Source: Chemical Physics Letters, Volume 831Author(s): Rodrigo Gester, Marcelo Siqueira, Antonio R. Cunha, Raiane S. Araújo, Patricio F. Provasi, Sylvio Canuto Continue reading Assessing the dipolar-octupolar NLO behavior of substituted thiosemicarbazone assemblies
Publication date: 16 November 2023Source: Chemical Physics Letters, Volume 831Author(s): Yan Chen, Xiangkun Wu, Tongpo Yu, Xiaoguo Zhou, Bing Yan, Shilin Liu Continue reading Theoretical re-investigation on the N–N bond breaking of N<sub>2</sub>O<sup>+</sup> cations in the A<sup>2</sup>Σ<sup>+</sup> and B<sup>2</sup>Π states at the CASPT2 level
Publication date: 16 November 2023Source: Chemical Physics Letters, Volume 831Author(s): Ngo Thi Lan, Nguyen Thi Mai, Duong Duc La, Son Tung Ngo, Nguyen Minh Tam, Nguyen Van Dang, Nguyen Thanh Tung Continue reading Exploring hydrogen adsorption on nanocluster systems: Insights from DFT calculations of Au<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si194.svg” display=”inline” id=”d1e1300″ class=”math”><mrow><msub><mrow></mrow><mrow><mn>9</mn></mrow></msub><msup><mrow><mi>M</mi></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></mrow></math> (<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si54.svg” display=”inline” id=”d1e1319″ class=”math”><mi>M</mi></math> = Sc-Ni)
Publication date: 16 November 2023Source: Chemical Physics Letters, Volume 831Author(s): Xiaoyue Yang, Shuang Xu, Lisheng Liu, Zhihong Chen, Jili Liu Continue reading Atomistic simulation on the nano-scale oxidation of Fe-Cr alloy surfaces and the diffusion behavior of oxygen
Publication date: 16 November 2023Source: Chemical Physics Letters, Volume 831Author(s): Aline de Oliveira, Sabrina Grigoletto, Larissa Fernanda Menezes Alves Vieira, Sarah Júlia Fernandes Amorim, Heitor Avelino De Abreu Continue reading Unveiling the adsorption mechanism of arsenic species in the MOF-74 through an <em>in-silico</em> approach targeting the development of adsorbents for polluted water treatment
Publication date: 16 November 2023Source: Chemical Physics Letters, Volume 831Author(s): Rafaela M. D-S. Freitas, Clebio S. Nascimento, Camilla F. Silva Continue reading Nitenpyram-imprinted polymer: A theoretical investigation
Publication date: 16 November 2023Source: Chemical Physics Letters, Volume 831Author(s): Haixia Li, Zhihui Li, Leying Jin, Yun Zhang, Anchao Zhang, Zhijun Sun Continue reading Effect of Mn content in Mn<sub>2−2y</sub>Co<sub>y</sub>Cr<sub>y</sub>O<sub>x</sub> catalyst on catalytic performance for SCR at low temperature
