Superconductivity, quantum capacitance, and electronic structure investigation of transition metals (X = Y, Zr, Nb, Mo) encapsulated silicon nanoclusters (Si59X): Intuition from Quantum and Molecular Mechanics

Theoretical and experimental investigations on the phase stability and fabrication of high-entropy monoborides

(2023) Pengbo Zhao et al.   JOURNAL OF THE EUROPEAN CERAMIC SOCIETY

Comparative study of the micro-mechanism of charge redistribution at metal-semiconductor and semimetal-semiconductor interfaces: Pt(Ni)-MoS2 and Bi-MoS2(WSe2) as the prototype

(2023) Shuai Li et al.   APPLIED SURFACE SCIENCE

Molecular engineering of biomimetic donor-acceptor conjugated microporous polymers with full-spectrum response and an unusual electronic shuttle for enhanced uranium(VI) photoreduction

(2023) Fengtao Yu et al.   CHEMICAL ENGINEERING JOURNAL

Recent advances of cathode materials for zinc-ion hybrid capacitors

(2023) Yuan Liu et al.   Nano Energy

Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

(2023) Ernest C. Agwamba et al.   Chemical Physics Impact

Three-dimensional nitrogen-doped rGO-siloxene nanocomposite anode for Li-ion storage

(2023) Suaad A. Alomari et al.   APPLIED SURFACE SCIENCE

Boosted hydrogen evolution reaction for a nitrogen-rich azo-bridged metallated porphyrin network

(2023) Yuqin Dou et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

(2023) Rawlings A. Timothy et al.   JOURNAL OF MOLECULAR LIQUIDS

Hexafluoroisopropanol based silk fibroin coatings on AZ31 biometals with enhanced adhesion, corrosion resistance and biocompatibility

(2023) Haotong Li et al.   PROGRESS IN ORGANIC COATINGS

Two Birds One Stone: Graphene Assisted Reaction Kinetics and Ionic Conductivity in Phthalocyanine‐Based Covalent Organic Framework Anodes for Lithium‐ion Batteries

(2023) Jianjun Zhao et al.   Small

Honeycomb carbon obtained from coal liquefaction residual asphaltene for high-performance supercapacitors in ionic and organic liquid-based electrolytes

(2023) Baolin Liu et al.   Journal of Energy Storage

High Birefringence D-Shaped Germanium-Doped Photonic Crystal Fiber Sensor

(2022) Qianhe Zhao et al.   Micromachines

Directly Printed Embedded Metal Mesh for Flexible Transparent Electrode via Liquid Substrate Electric‐Field‐Driven Jet

(2022) Zhenghao Li et al.   Advanced Science

High performance Li-ion capacitor based on novel carbon-coated chalcogenide anode

(2022) A.C. Lokhande et al.   Journal of Energy Storage

Effect of boron on the structural stability, mechanical properties, and electronic structures of γ′-Ni3Al in TLP joints of nickel-based single-crystal alloys

(2022) Yuanhang Wu et al.   Materials Today Communications

Mg gas infiltration for the fabrication of MgB2 pellets using nanosized and microsized B powders

(2022) Wanli Zhao et al.   JOURNAL OF THE EUROPEAN CERAMIC SOCIETY

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

(2022) Uzitem J. Undiandeye et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Grinding and lapping induced surface integrity of silicon wafers and its effect on chemical mechanical polishing

(2022) Shang Gao et al.   APPLIED SURFACE SCIENCE

An unexpected single crystal structure of nickel(II) complex: Spectral, DFT, NLO, magnetic and molecular docking studies

(2022) Wassila Derafa et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach

(2022) Wilfred Emori et al.   POLYCYCLIC AROMATIC COMPOUNDS

Jointing of CFRP/5083 Aluminum Alloy by Induction Brazing: Processing, Connecting Mechanism, and Fatigue Performance

(2022) Kang Guo et al.   Coatings

Effect of vacancy defects and co-doping on the quantum capacitance of silicene-based electrode materials

(2022) Xue Si et al.   APPLIED SURFACE SCIENCE

DFT study on the adsorption of CO, NO2, SO2 and NH3 by Te vacancy and metal atom doped MoTe2 monolayers

(2022) Long Lin et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Molecular level manipulation of charge density for solid-liquid TENG system by proton irradiation

(2022) Dayin Wang et al.   Nano Energy

Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

(2022) Hitler Louis et al.   ACS Omega

Pd/Cu-Free Cobalt-Catalyzed Suzuki and Heck Using Green Bio-Magnetic Hybrid and DFT-Based Theoretical Study

(2021) Abdol R. Hajipour et al.   CATALYSIS LETTERS

Nanoscale Strategies to Enhance the Energy Storage Capacity of Polymeric Dielectric Capacitors: Review of Recent Advances

(2021) Maninderjeet Singh et al.   Polymer Reviews

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

(2021) Bohayra Mortazavi et al.   ADVANCED MATERIALS

Towards high-performance all-solid-state asymmetric supercapacitors: A hierarchical doughnut-like Ni3S2@PPy core−shell heterostructure on nickel foam electrode and density functional theory calculations

(2021) Jun Ren et al.   JOURNAL OF POWER SOURCES

Competitive coadsorption of ammonia with water and sulfur dioxide on metal-organic frameworks at low pressure

(2021) Ruiqing Chen et al.   BUILDING AND ENVIRONMENT

Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

(2021) Shashi Janeoo et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural insights on Vitamin D receptor and screening of new potent agonist molecules: Structure and ligand-based approach

(2020) John Marshal Jayaraj et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Uptake of formaldehyde onto doped phosphorene nanosheets: A cluster DFT study of single and co-adsorption states

(2020) Sasha Gazzari et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Exploring the performance of pristine and defective silicene and silicene-like XSi3 (X= Al, B, C, N, P) sheets as supercapacitor electrodes: A density functional theory calculation of quantum capacitance

(2020) Mohammad Jafar Momeni et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Theoretical study of a recently synthesized azo dyes useful for OLEDs

(2020) Rodrigo Gester et al.   MATERIALS LETTERS

Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles

(2020) Bohayra Mortazavi et al.   Nano Energy

Recent progress in theoretical and experimental studies of metal-doped silicon clusters: Trend among elements of periodic table

(2019) Umar Farooq et al.   COORDINATION CHEMISTRY REVIEWS

DFT modelling of ethanol on BaTiO 3 (0 0 1) surface

(2018) Frank Maldonado et al.   APPLIED SURFACE SCIENCE

Influence of K 3 Fe(CN) 6 on the electrochemical performance of carbon derived from waste tyres by K 2 CO 3 activation

(2018) A. Bello et al.   MATERIALS CHEMISTRY AND PHYSICS

Reversible calcium alloying enables a practical room-temperature rechargeable calcium-ion battery with a high discharge voltage

(2018) Meng Wang et al.   Nature Chemistry

The effect of nitrogen-containing functional groups on SO 2 adsorption on carbon surface: Enhanced physical adsorption interactions

(2018) Zhibin Qu et al.   SURFACE SCIENCE

Application of the thermodynamic extremal principle to diffusion-controlled phase transformations in Fe-C-X alloys: Modeling and applications

(2018) Wangwang Kuang et al.   ACTA MATERIALIA

Phase-field simulation for the evolution of solid/liquid interface front in directional solidification process

(2018) Yuhong Zhao et al.   JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

Advances in Molecular Electronics: A Brief Review

(2018) Paven Thomas Mathew et al.   Engineering

Ameliorated longitudinal critically refracted—Attenuation velocity method for welding residual stress measurement

(2017) Qimeng Zhu et al.   JOURNAL OF MATERIALS PROCESSING TECHNOLOGY

Adsorption properties of SO 2 and O 3 molecules on Pt-decorated graphene: A theoretical study

(2016) Ali Shokuhi Rad et al.   VACUUM

A Novel Aluminum-Graphite Dual-Ion Battery

(2016) Xiaolong Zhang et al.   Advanced Energy Materials

The ‘partial resonance’ of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO–LUMO and MESP mapping

(2012) J. Binoy et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes

(2009) Yue Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A