S. Assa Aravindh

Adjunct professor and researcher at University of Oulu, expert in materials modelling and simulations, catalytic materials, water splitting, hydrogen, energy materials, battery materials

Research Expertise

Materials

DFT

Ab initio MD

Electrical and Electronic Engineering

Renewable Energy, Sustainability and the Environment

Electronic, Optical and Magnetic Materials

Physical and Theoretical Chemistry

Surfaces, Coatings and Films

Biomaterials

Biotechnology

Mechanical Engineering

Mechanics of Materials

Metals and Alloys

Materials Chemistry

Electrochemistry

Energy Engineering and Power Technology

Atomic and Molecular Physics, and Optics

Cell Biology

Condensed Matter Physics

Surfaces and Interfaces

Fuel Technology

Polymers and Plastics

Industrial and Manufacturing Engineering

Environmental Chemistry

Inorganic Chemistry

Biochemistry

Bioengineering

Instrumentation

Legacy Map

Publications

High-performance solar-blind flexible deep-UV photodetectors based on quantum dots synthesized by femtosecond-laser ablation

Critical Fluctuations and Anharmonicity in Lead Iodide Perovskites from Molecular Dynamics Supercell Simulations

The Journal of Physical Chemistry C

Enhanced Performance of MoS₂ Photodetectors by Inserting an ALD‐Processed TiO₂ Interlayer

Ferromagnetism in Gd doped ZnO nanowires: A first principles study

Journal of Applied Physics

Homogeneous vertical ZnO nanorod arrays with high conductivity on an in situ Gd nanolayer

A close examination of the structure and dynamics of HC(NH₂)₂PbI₃ by MD simulations and group theory

Physical Chemistry Chemical Physics

Perovskite multifunctional logic gates via bipolar photoresponse of single photodetector

Nature Communications

Defect induced d ferromagnetism in a ZnO grain boundary

The Journal of Chemical Physics

The origin of room temperature ferromagnetism mediated by Co–V_Zn complexes in the ZnO grain boundary

Half-metallic ferromagnetism and thermoelectric properties of double perovskites Rb2Z(Cl/Br)6 (Z = Ta, W, Re)

Journal of Alloys and Compounds

Luminescence and vacuum ultraviolet excitation spectroscopy of samarium doped SrB4O7

Journal of Alloys and Compounds

Highly Stable and Ultrafast Hydrogen Gas Sensor Based on 15 nm Nanogaps Switching in a Palladium–Gold Nanoribbons Array

Advanced Materials Interfaces

Tuning Palladium Nickel Phosphide toward Efficient Oxygen Evolution Performance

ACS Applied Energy Materials

Boosting Water Oxidation Performance of BiVO4 Photoanode by Vertically Stacked NiO Nanosheets Coupled with Atomically Dispersed Iridium Sites

Nature of low dimensional structural modulations and relative phase stability in RexMo(W)1-xS2 transition metal dichalcogenide alloys

Journal of Applied Physics

Repurposing N-Doped Grape Marc for the Fabrication of Supercapacitors with Theoretical and Machine Learning Models

Compositional variation of magnetic moment, magnetic anisotropy energy and coercivity in Fe(1−x)M x (M = Co/Ni) nanowires: an ab initio study

Applied Nanoscience

Ab initio study of hydrogen sensing in Pd and Pt functionalized GaN [0 0 0 1] nanowires

Applied Surface Science

Enhanced Photoresponse of WS₂ Photodetectors through Interfacial Defect Engineering Using a TiO₂ Interlayer

ACS Applied Electronic Materials

SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?

Solid State Communications

GaN and InGaN nanowires prepared by metal-assisted electroless etching: Experimental and theoretical studies

Results in Physics

Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd

Defect-impurity complex induced long-range ferromagnetism in GaN nanowires

Materials Research Express

Improved H2 detection performance of GaN sensor with Pt/Sulfide treatment of porous active layer prepared by metal electroless etching

International Journal of Hydrogen Energy

Optical Properties and First-Principles Study of CH₃NH₃PbBr₃ Perovskite Structures

Can mixed anion transition metal dichalcogenide electrodes enhance the performance of electrochemical energy storage devices? The case of MoS2xSe2(1-x)

Chemical Engineering Journal

Alkaline Formate Oxidation with Colloidal Palladium–Tin Alloy Nanocrystals

ACS Applied Energy Materials

Incorporation of Si atoms into CrCoNiFe high-entropy alloy: a DFT study

Journal of Physics: Condensed Matter

Synergistic effect of Ni–Ag–rutile TiO₂ ternary nanocomposite for efficient visible-light-driven photocatalytic activity

Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

The European Physical Journal D

Super-porous Pt/CuO/Pt hybrid platform for ultra-sensitive and selective H2O2 detection

Applied Surface Science

Structural Features and HER activity of Cadmium Phosphohalides

Angewandte Chemie

Unveiling interactions of non-metallic inclusions within advanced ultra-high-strength steel: A spectro-microscopic determination and first-principles elucidation

Scripta Materialia

Properties of Metal Oxides: Insights from First Principles Calculations

Chemically Deposited Nanocrystalline Metal Oxide Thin Films

Meso-Zn(ii)porphyrins of tailored functional groups for intensifying the photoacoustic signal

Journal of Materials Chemistry C

First principles studies of Fe/Co superlattices and multilayers with bcc (001) and (110) orientations

Superlattices and Microstructures

Emergence of metallic states at 2D MoSSe/GaAs Janus interface: a DFT study

Journal of Physics: Condensed Matter

Sulfonic acid (SO3H) functionalized two-dimensional MoS2 nanosheets for electrocatalytic hydrogen generation

Applied Surface Science

From Termination Dependent Chemical Sensitivity of Spin Orientation in All-bcc Fe/Co Magnetic Superlattices toward the Concept of an Artificial Surface of a Ferromagnet

The Journal of Physical Chemistry Letters

Regulating the charge carrier transport rate via bridging ternary heterojunctions to enable CdS nanorods’ solar-driven hydrogen evolution

Dalton Transactions

Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes

Journal of Cluster Science

Novel Metalless Chalcogen-Based Janus Layers: A Density Functional Theory Study

The Journal of Physical Chemistry C

Self-supported copper selenide nanosheets for electrochemical carbon dioxide conversion to syngas with a broad H2-to-CO ratio

Electrochimica Acta

Re-examining the giant magnetization density in α′′-Fe₁₆N₂ with the SCAN+U method

Physical Chemistry Chemical Physics

Effect of Mn²⁺ substitution on the structure, properties and HER activity of cadmium phosphochlorides

First principles studies of Fe m Ir n (2 ≤ m + n ≤ 4) nano clusters

Applied Nanoscience

Polygonal gold nanocrystal induced efficient phase transition in 2D-MoS₂ for enhancing photo-electrocatalytic hydrogen generation

Effective tailoring of the MoS₂ layer number on the surface of CdS nanorods for boosting hydrogen production rate

Dalton Transactions

First Principles Calculations of the Optical Response of LiNiO2

Condensed Matter

The role of AgNPs in selective oxidation of benzyl alcohol in vapor phase using morphologically tailored MnO2 nanorods in the presence of air

Chemical Engineering Journal

A combined 3D-atomic/nanoscale comprehension and ab initio computation of iron carbide structures tailored in Q&P steels via Si alloying

Modified HSE06 functional applied to anatase TiO₂: influence of exchange fraction on the quasiparticle electronic structure and optical response

Electronic Structure

The Multiphase Micro- and Nanostructures of 0.2 and 0.4 C Direct-Quenched and Partitioned Steels

Materials Science Forum

Adsorption of CO₂on the ω-Fe (0001) surface: insights from density functional theory

Magnetic Properties of Gadolinium-Doped ZnO Films and Nanostructures

Magnetic Materials

Ultra-sensitive H2O2 sensing with 3-D porous Au/CuO/Pt hybrid framework

Sensors and Actuators B: Chemical

Ab initio insights on the ultrafast strong-field dynamics of anatase TiO2

Physical Review B

Electronic properties of two dimensional PtSSe/SrTiO₃ Janus Van der Waals heterostructures

Electronic Structure

Transport phenomena of TiCoSb: defect induced modification in the structure and density of states

Materials Advances

Graphene/carbon nanotubes-based biosensors for glucose, cholesterol, and dopamine detection

Sensors for Next-Generation Electronic Systems and Technologies

Tailoring the Electronic Properties of Tio2 Monolayers for Solar Driven Catalysis Through Transition Metal Doping

Three-dimensional porous metal phosphide cathode electrodes prepared via electroless galvanic modification for alkaline water electrolysis

Sustainable Energy & Fuels

An Introduction to Density Functional Theory ( DFT ) and Derivatives

Calculations and Simulations of Low‐Dimensional Materials

Correction to: Embrittlement Analysis of Σ5[210]/(-1-20) FeAl Grain Boundary in Presence of Defects: An Ab Initio Study

Metallurgical and Materials Transactions A

Evidence from renal proximal tubules that \documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy}\usepackage{mathrsfs}\setlength{\oddsidemargin}{-69pt}\begin{document}\begin{equation*}{\mathrm{HCO}}_{3}^{-}\end{equation*}\end{document} and solute reabsorption are acutely regulated not by pH but by basolateral \documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy}\usepackage{mathrsfs}\setlength{\oddsidemargin}{-69pt}\begin{document}\begin{equation*}{\mathrm{HCO}}_{3}^{-}\end{equation*}\end{document} and CO₂

Proceedings of the National Academy of Sciences

Effects of Alloying Elements on the Stability of <i>ω-</i>Fe Phase in Steel: A Density Functional Theory Study

Materials Science Forum

Optical Properties and First Principles Study of CH3NH3PbBr3 Perovskite Structures for Solar Cell Application

Lecture Notes in Electrical Engineering

Density functional theory study of ω phase in steel with varied alloying elements

International Journal of Quantum Chemistry

Density functional theory study of ω-phase in steel with varied alloying elements

Structural, magnetic and electronic properties of two dimensional NdN: an ab initio study

Preprint repository arXiv achieves milestone million uploads

Compositional variation of magnetic moments in Fe(1-x)Mx (M=Co/Ni) nanowires: Ab initio study

AIP Conference Proceedings

Electronic Transport Across The Bcc Fe(001) Interface

AIP Conference Proceedings

Experience

King Abdullah University of Science and Technology

Post Doctoral Fellow / 2013 — Present

Institute of Mathematical Sciences

Post Doctoral Fellow / 2012 — 2013

Indira Gandhi Centre for Atomic Research

Research Scholar - research lead to PhD from Uty of Madras, Chennai / 2006 — 2012

University of OUlu

Researcher and adjunct professor / December, 2018 — Present

Research, teaching and supervision duties. Research areas include catalytic materials, energy, battery, hydrogen, overall water splitting, 2D materials

Links & Social Media

Research Web Site

Research Web Site

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