Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga 2 O 3

(2022) Yong Pan   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Pressure-induced elastic, mechanical and opto-electronic response of RbCdF3: A comprehensive computational approach

(2022) Iqra Ilyas et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Investigation of the electronic, structural, optical and thermoelectric properties of ternary chalcopyrite ACuS2(A=Al, Ga and In): Ab initio study

(2022) I. Ghazal et al.   OPTIK

First-principles calculations to investigate structural, elastic, electronic and optical properties of A2OsH6 for storage hydrogen and optoelectronic devices

(2022) Sarra Menakh et al.   Computational Condensed Matter

A comprehensive review of the prospects for future hydrogen storage in materials‐application and outstanding issues

(2022) Sheetal Kumar Dewangan et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

New insight into the structural and physical properties of AlH 3

(2022) Yong Pan et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Structural, electronics, magnetic, optical, mechanical and hydrogen storage properties of Ga‐based hydride‐perovskites X GaH 3 ( X  = K, Li)

(2022) Muhammad Usman et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Theoretical prediction of structure, electronic and optical properties of VH2 hydrogen storage material

(2022) Yong Pan et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

First-principles investigation of structural stability, electronic and optical properties of suboxide (Zr3O)

(2022) Yong Pan   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Mechanism of interlayer spacing on catalytic properties of MoS2 from ab-initio calculation

(2022) Shuang Chen et al.   APPLIED SURFACE SCIENCE

Structural, thermodynamic, electronic, and optical properties of β-BeO phase ZnO under negative pressure: a first-principles study

(2022) Muhammad Adnan Kamboh et al.   JOURNAL OF MATERIALS SCIENCE

Hydrogen storage methods: Review and current status

(2022) Muhammad R. Usman   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Exploring the hydrogen evolution catalytic activity of the orthorhombic and hexagonal borophene as the hydrogen storage material

(2022) Ende Yu et al.   ELECTROCHIMICA ACTA

First-principles calculations to investigate electronic, optical, and thermoelectric properties of Na2GeX3 (X = S, Se, Te) for energy applications

(2022) Zeesham Abbas et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

(2021) Yong Pan   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Exploring pressure induced thermoelectric properties of LiAeH3 (Ae = Ca, Sr, Ba) perovskite hydrides along with optoelectronic features

(2021) M. Abdul Hadi Shah et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

The influence of Ag and Cu on the electronic and optical properties of ZrO from first-principles calculations

(2021) Yong Pan   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Improving desorption temperature and kinetic properties in MgH2 by vacancy defects: DFT study

(2020) Soufiane Bahou et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Spin effect on electronic, magnetic and optical properties of spinel CoFe2O4: A DFT study

(2020) A. Hossain et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation

(2020) Akari Narayama Sosa et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

First‐principle investigation of XSrH 3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage

(2020) Hafiz Hamid Raza et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Physical properties of lead-free double perovskites A2SnI6 (A= Cs, Rb) using ab-initio calculations for solar cell applications

(2020) Muniba Huma et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Alteration impact of electronic properties of c-SrTiO3 on optical response due to Ca inclusion: A DFT study

(2020) Muhammad Rizwan et al.   PHYSICA B-CONDENSED MATTER

Optoelectronic and thermal properties of LiXH3(X =Ba, Sr and Cs) for hydrogen storage materials: A first principle study

(2019) Hafiz Hamid Raza et al.   SOLID STATE COMMUNICATIONS

Structural, electronic, magnetic, optical and thermoelectric response of half-metallic AMnTe2 (A = Li, Na, K): An ab-initio calculations

(2019) N. Yaqoob et al.   PHYSICA B-CONDENSED MATTER

An evolving energy solution: Intermediate hydrogen storage

(2018) Mudita Nagpal et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH 3 (X = Fe, Co) for hydrogen storage

(2018) Abdullah Candan et al.   SOLID STATE COMMUNICATIONS

Theoretical investigations of elastic and thermodynamic properties of LiXH4 compounds for hydrogen storage

(2018) Selgin Al   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Toward the design of interstitial nonmetals co-doping for Mg-based hydrides as hydrogen storage material

(2018) Zhen Wu et al.   JOURNAL OF MATERIALS RESEARCH

First-principles insights into influencing mechanisms of metalloid B on Mg-based hydrides

(2017) Zhen Wu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Thermodynamic description of hydrogen storage materials Cr–Ti–Zr and Fe–Ti–Zr

(2017) Wojciech Gierlotka et al.   JOURNAL OF MATERIALS RESEARCH

Mesoporous silica beads encapsulated with functionalized palladium nanocrystallites: Novel catalyst for selective hydrogen evolution

(2017) Prem Chandra Pandey et al.   JOURNAL OF MATERIALS RESEARCH

Effect of trace Na additions on the hydrogen absorption kinetics of Mg2Ni

(2016) Xuan Quy Tran et al.   JOURNAL OF MATERIALS RESEARCH

Improved hydrogen storage properties of Ti-doped Mg95Ni5 powder produced by hydriding combustion synthesis

(2015) Yajun Tan et al.   JOURNAL OF MATERIALS RESEARCH

Combination of nanosizing and interfacial effect: Future perspective for designing Mg-based nanomaterials for hydrogen storage

(2015) Yi Jia et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

First principle calculations for improving desorption temperature in Mg16H32 doped with Ca, Sr and Ba elements

(2014) M BHIHI et al.   BULLETIN OF MATERIALS SCIENCE

Transition metal doping of Mg2FeH6 – a DFT insight into synthesis and electronic structure

(2014) Katarina Batalović et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor

(2013) V. Kumar et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Magnetic, electronic and optical properties of lanthanide hydrides, GdH2 and GdH3

(2013) Bo Kong et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Hydrogen storage of Mg1−xMxH2(M= Ti, V, Fe) studied using first-principles calculations

(2012) M. Bhihi et al.   Chinese Physics B

Simulation of hydrogen storage in porous carbons

(2012) Julio Alfonso Alonso et al.   JOURNAL OF MATERIALS RESEARCH

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Hydrogen sorption performance of MgH2 doped with mesoporous nickel- and cobalt-based oxides

(2011) Moisés Cabo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation

(2011) A. Otero-de-la-Roza et al.   PHYSICAL REVIEW B

Solid-state Materials and Methods for Hydrogen Storage: A Critical Review

(2010) K. L. Lim et al.   CHEMICAL ENGINEERING & TECHNOLOGY

First-principles study of structural, elastic, electronic and optical properties of perovskites hydrides XLiH3(X = Ba and Sr) under pressure

(2010) B. Ghebouli et al.   EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS

Transition metal doped MgH2: A material to potentially combine fuel-cell and battery technologies

(2010) M. Ramzan et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Electronic structure and stability of new FCC magnesium hydrides Mg7MH16 and Mg6MH16 (M = Ti, V, Nb): An ab initio study

(2010) M.G. Shelyapina et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Electron diffraction ofABX3perovskites with both layered ordering ofAcations and tilting ofBX6octahedra

(2009) Kyosuke Kishida et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

The synthesis and hydrogen storage properties of Mg2Ni substituted with Cu, Co

(2009) Yu’an Chen et al.   JOURNAL OF MATERIALS RESEARCH

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Preparation and hydrogen storage properties of nanostructured Mg–Ni BCC alloys

(2008) Huaiyu Shao et al.   JOURNAL OF ALLOYS AND COMPOUNDS