End-group engineering of non-fused benzothiadiazol derivatives with thiophene rings based small donor molecules for tuning the photovoltaic properties via DFT approach

Publication date: February 2023Source: Computational and Theoretical Chemistry, Volume 1220Author(s): Ehsan Ullah Rashid, Nabil Al-Zaqri, Ahmed Boshaala, Ismail Warad, Javed Iqbal, Muhammad Ans, Muhammad Rizwan, Mahmoud A.A. Ibrahim, Rasheed Ahmad Khera

Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study

Publication date: February 2023Source: Computational and Theoretical Chemistry, Volume 1220Author(s): Sonia Iqbal, Khursheed Ahmed, Khurshid Ayub, Muhammad Hamid Butt, Ahmad Nauman Shah Saqib, Ahmed Lakhani, Ch. Muhammad Fahim Ayaz, Muhammad Ali Hashmi

Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO<sub>3</sub> (X=Ag, Cs, Hf) perovskites

Publication date: February 2023Source: Computational and Theoretical Chemistry, Volume 1220Author(s): Goodness J. Ogunwale, Hitler Louis, Ismail O. Amodu, Destiny E. Charlie, Immaculata J. Ikot, Praise O. Olagoke, Adedapo S. Adeyinka