Unveiling the electronic, optical, and thermoelectrical properties of bulk and monolayer AlSiTe3 by first principles

Solar-to-hydrogen efficiency of more than 9% in photocatalytic water splitting

(2023) Peng Zhou et al.   NATURE

DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN

(2023) G. Uğur et al.   THEORETICAL CHEMISTRY ACCOUNTS

Investigating the Magnetic, Mechanical, Electronic, Optical, and Anisotropic Properties of ZrCoFeX (X = Si, Ge) Quaternary Heusler Alloys via First Principles

(2022) H. Baaziz et al.   Journal of Superconductivity and Novel Magnetism

The superior photocatalytic performance and DFT insights of S-scheme CuO@TiO2 heterojunction composites for simultaneous degradation of organics

(2022) Hesham Hamad et al.   Scientific Reports

Density Functional Theory Study and Photocatalytic Activity of ZnO/N-Doped TiO2 Heterojunctions

(2022) Wanda Navarra et al.   Journal of Physical Chemistry C

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

(2022) Mukesh Jakhar et al.   Materials

Analyzing the electronic and optical properties of bulk, unstrained, and strained monolayers of SrS2 by DFT

(2022) Ş. Uğur et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Elastic, mechanical, anisotropic, optical and magnetic properties of V2NiSb Heusler alloy

(2021) M Güler et al.   PHYSICA SCRIPTA

Metal-Free Photocatalysis: Two-Dimensional Nanomaterial Connection toward Advanced Organic Synthesis

(2021) Cristian Rosso et al.   ACS Nano

First principles study of the electronic, optical, elastic and thermoelectric properties of Nb2WNi alloy

(2021) M. Güler et al.   MOLECULAR PHYSICS

Recent progress of the computational 2D materials database (C2DB)

(2021) Morten Niklas Gjerding et al.   2D Materials

DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites

(2021) E. Güler et al.   PHILOSOPHICAL MAGAZINE

Elastic, mechanical, optical and magnetic properties of Ru2MnX (X = Nb, Ta, V) Heusler alloys

(2020) Ş. Uğur et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

2D Nanomaterials for Photocatalytic Hydrogen Production

(2019) Priyanka Ganguly et al.   ACS Energy Letters

Data-Driven Systematic Search of Promising Photocatalysts for Water Splitting under Visible Light

(2019) Hao Jin et al.   Journal of Physical Chemistry Letters

BoltzTraP2 , a program for interpolating band structures and calculating semi-classical transport coefficients

(2018) Georg K.H. Madsen et al.   COMPUTER PHYSICS COMMUNICATIONS

Recent advances in 2D materials for photocatalysis

(2016) Bin Luo et al.   Nanoscale

Computational Screening of 2D Materials for Photocatalysis

(2015) Arunima K. Singh et al.   Journal of Physical Chemistry Letters

Embedded Atom Method-Based Geometry Optimization Aspects of Body-Centered Cubic Metals

(2013) M. Güler et al.   CHINESE PHYSICS LETTERS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials