Research

Computational Chemistry and AI for Novel Materials Discovery and Reaction Interpretation

Our group develops computational chemistry and AI-based frameworks to understand how atomic-scale interactions, local environments, and dynamic structural changes govern chemical reactions and materials performance. By integrating first-principles simulations, multiscale kinetics, machine learning, and hybrid modeling, we aim to build physically interpretable and predictive models that reveal reaction pathways, identify active sites and key descriptors, quantify interfacial and environmental effects, and track kinetic evolution across multiple time and length scales. These approaches are further used to explore broad chemical spaces and accelerate the discovery and rational design of novel catalysts, battery and energy materials, functional materials, and molecular systems.

Our Research Journey

Six connected research streams

Choose a stream to focus the atlas.

Research threads & the works behind them

Go to matching works
2017202020232026
Through 2026

87 listed works · 80 published · 7 under review / submitted

Select a node to explore related works. Lines connect research streams and topics shared by the same studies; counts overlap.

87 works in this map · Through 2026

Swipe sideways to explore the full map.

CMDS Lab publication research map87 works in this map through 2026. Select a research-stream or topic node to read related publications. Connections and counts overlap.Catalysis & electrochemistry · Carbon materials: 10 shared worksCatalysis & electrochemistry · Metals & alloys: 14 shared worksCatalysis & electrochemistry · Oxides & perovskites: 8 shared worksCatalysis & electrochemistry · 2D & layered materials: 5 shared worksCatalysis & electrochemistry · Chalcogenides: 3 shared worksCatalysis & electrochemistry · Porous frameworks: 4 shared worksCatalysis & electrochemistry · Battery & ionic materials: 10 shared worksCatalysis & electrochemistry · Molecules & polymers: 5 shared worksCatalysis & electrochemistry · Hydrogen evolution: 14 shared worksCatalysis & electrochemistry · Oxygen redox: 24 shared worksCatalysis & electrochemistry · Nitrogen reduction: 5 shared worksCatalysis & electrochemistry · CO₂ conversion: 3 shared worksCatalysis & electrochemistry · Chemical conversion: 6 shared worksCatalysis & electrochemistry · Sensing & bioactivity: 1 shared worksCatalysis & electrochemistry · Optics & electronics: 1 shared worksCatalysis & electrochemistry · Active sites & reaction pathways: 23 shared worksCatalysis & electrochemistry · Interfaces & coupling: 7 shared worksCatalysis & electrochemistry · Structural evolution: 6 shared worksCatalysis & electrochemistry · Electronic structure: 6 shared worksCatalysis & electrochemistry · Stability & degradation: 7 shared worksCatalysis & electrochemistry · DFT & electronic structure calculations: 34 shared worksCatalysis & electrochemistry · kMC & reaction kinetics: 5 shared worksCatalysis & electrochemistry · Machine learning: 2 shared worksCatalysis & electrochemistry · Physics + AI hybrid modeling: 2 shared worksCatalysis & electrochemistry · Process modeling & control: 1 shared worksCatalysis & electrochemistry · Electronic transport: 1 shared worksCatalysis & electrochemistry · LSTM & kinetic learning: 1 shared worksEnergy storage · Carbon materials: 7 shared worksEnergy storage · Metals & alloys: 1 shared worksEnergy storage · Oxides & perovskites: 4 shared worksEnergy storage · 2D & layered materials: 5 shared worksEnergy storage · Chalcogenides: 1 shared worksEnergy storage · Porous frameworks: 3 shared worksEnergy storage · Battery & ionic materials: 24 shared worksEnergy storage · Molecules & polymers: 3 shared worksEnergy storage · Oxygen redox: 10 shared worksEnergy storage · Active sites & reaction pathways: 2 shared worksEnergy storage · Interfaces & coupling: 1 shared worksEnergy storage · Structural evolution: 7 shared worksEnergy storage · Diffusion & transport: 7 shared worksEnergy storage · Electronic structure: 5 shared worksEnergy storage · Stability & degradation: 4 shared worksEnergy storage · DFT & electronic structure calculations: 19 shared worksEnergy storage · MD & Monte Carlo: 3 shared worksEnergy storage · kMC & reaction kinetics: 1 shared worksFunctional materials · Carbon materials: 3 shared worksFunctional materials · Metals & alloys: 5 shared worksFunctional materials · Oxides & perovskites: 3 shared worksFunctional materials · 2D & layered materials: 6 shared worksFunctional materials · Chalcogenides: 5 shared worksFunctional materials · Porous frameworks: 1 shared worksFunctional materials · Molecules & polymers: 6 shared worksFunctional materials · Semiconductors: 3 shared worksFunctional materials · Oxygen redox: 1 shared worksFunctional materials · Chemical conversion: 1 shared worksFunctional materials · Separation & capture: 1 shared worksFunctional materials · Sensing & bioactivity: 4 shared worksFunctional materials · Optics & electronics: 4 shared worksFunctional materials · Active sites & reaction pathways: 5 shared worksFunctional materials · Interfaces & coupling: 7 shared worksFunctional materials · Structural evolution: 5 shared worksFunctional materials · Diffusion & transport: 1 shared worksFunctional materials · Electronic structure: 4 shared worksFunctional materials · Molecular interactions: 4 shared worksFunctional materials · Stability & degradation: 5 shared worksFunctional materials · DFT & electronic structure calculations: 11 shared worksFunctional materials · MD & Monte Carlo: 1 shared worksFunctional materials · Machine learning: 1 shared worksFunctional materials · Electronic transport: 3 shared worksFunctional materials · Machine-learned potentials: 1 shared worksMolecular discovery · Metals & alloys: 2 shared worksMolecular discovery · Oxides & perovskites: 1 shared worksMolecular discovery · Porous frameworks: 1 shared worksMolecular discovery · Molecules & polymers: 14 shared worksMolecular discovery · Chemical conversion: 1 shared worksMolecular discovery · Separation & capture: 3 shared worksMolecular discovery · Drug screening: 2 shared worksMolecular discovery · Sensing & bioactivity: 1 shared worksMolecular discovery · Optics & electronics: 1 shared worksMolecular discovery · Active sites & reaction pathways: 2 shared worksMolecular discovery · Interfaces & coupling: 2 shared worksMolecular discovery · Structural evolution: 4 shared worksMolecular discovery · Molecular interactions: 3 shared worksMolecular discovery · Stability & degradation: 1 shared worksMolecular discovery · Crystal growth: 2 shared worksMolecular discovery · DFT & electronic structure calculations: 5 shared worksMolecular discovery · MD & Monte Carlo: 4 shared worksMolecular discovery · kMC & reaction kinetics: 2 shared worksMolecular discovery · Machine learning: 5 shared worksMolecular discovery · Transformers: 5 shared worksMolecular discovery · Physics + AI hybrid modeling: 1 shared worksMolecular discovery · Process modeling & control: 1 shared worksComputational methods · Carbon materials: 13 shared worksComputational methods · Metals & alloys: 14 shared worksComputational methods · Oxides & perovskites: 12 shared worksComputational methods · 2D & layered materials: 13 shared worksComputational methods · Chalcogenides: 5 shared worksComputational methods · Porous frameworks: 5 shared worksComputational methods · Battery & ionic materials: 20 shared worksComputational methods · Molecules & polymers: 20 shared worksComputational methods · Semiconductors: 3 shared worksComputational methods · Hydrogen evolution: 12 shared worksComputational methods · Oxygen redox: 19 shared worksComputational methods · Nitrogen reduction: 5 shared worksComputational methods · CO₂ conversion: 2 shared worksComputational methods · Chemical conversion: 5 shared worksComputational methods · Separation & capture: 4 shared worksComputational methods · Drug screening: 2 shared worksComputational methods · Sensing & bioactivity: 4 shared worksComputational methods · Optics & electronics: 3 shared worksComputational methods · Active sites & reaction pathways: 21 shared worksComputational methods · Interfaces & coupling: 9 shared worksComputational methods · Structural evolution: 15 shared worksComputational methods · Diffusion & transport: 8 shared worksComputational methods · Electronic structure: 13 shared worksComputational methods · Molecular interactions: 4 shared worksComputational methods · Stability & degradation: 10 shared worksComputational methods · Crystal growth: 3 shared worksComputational methods · DFT & electronic structure calculations: 57 shared worksComputational methods · MD & Monte Carlo: 7 shared worksComputational methods · kMC & reaction kinetics: 8 shared worksComputational methods · Machine learning: 8 shared worksComputational methods · Transformers: 5 shared worksComputational methods · Physics + AI hybrid modeling: 3 shared worksComputational methods · Process modeling & control: 3 shared worksComputational methods · Electronic transport: 4 shared worksComputational methods · LSTM & kinetic learning: 1 shared worksComputational methods · Machine-learned potentials: 1 shared worksAI for materials & molecules · Metals & alloys: 1 shared worksAI for materials & molecules · Oxides & perovskites: 1 shared worksAI for materials & molecules · Molecules & polymers: 5 shared worksAI for materials & molecules · Nitrogen reduction: 1 shared worksAI for materials & molecules · Separation & capture: 1 shared worksAI for materials & molecules · Drug screening: 2 shared worksAI for materials & molecules · Active sites & reaction pathways: 2 shared worksAI for materials & molecules · Structural evolution: 1 shared worksAI for materials & molecules · Stability & degradation: 1 shared worksAI for materials & molecules · Crystal growth: 1 shared worksAI for materials & molecules · DFT & electronic structure calculations: 3 shared worksAI for materials & molecules · kMC & reaction kinetics: 2 shared worksAI for materials & molecules · Machine learning: 8 shared worksAI for materials & molecules · Transformers: 5 shared worksAI for materials & molecules · Physics + AI hybrid modeling: 3 shared worksAI for materials & molecules · LSTM & kinetic learning: 1 shared worksAI for materials & molecules · Machine-learned potentials: 1 shared works15Carbon materials18Metals & alloys14Oxides &perovskites162D & layeredmaterials8Chalcogenides5Porous frameworks24Battery &ionic materials23Molecules &polymers3Semiconductors14Hydrogen evolution24Oxygen redox5Nitrogen reduction4CO₂ conversion7Chemical conversion4Separation & capture2Drug screening5Sensing & bioactivity4Optics &electronics28Active sites &reaction pathways15Interfaces & coupling20Structural evolution8Diffusion & transport13Electronic structure6Molecular interactions14Stability & degradation3Crystal growth57DFT & electronicstructure calculations7MD & Monte Carlo8kMC & reactionkinetics8Machine learning5Transformers3Physics + AIhybrid modeling3Process modeling& control4Electronic transport1LSTM &kinetic learning1Machine-learnedpotentials44Catalysis &electrochemistry24Energystorage19Functionalmaterials15Moleculardiscovery70Computationalmethods8AI for materials& molecules
MaterialsApplicationsPhenomenaMethodsAI
Browse topics as a list

Materials

Reactions & applications

Phenomena

Physical & computational methods

AI & data-driven models

Explore the bibliography

All matching works

87 matching works · 2017–2026

About this map

Based on the Publications list as of 10 October 2026. Topic and AI annotations use titles and available primary-source abstracts. AI technique counts overlap; the same study may use a transformer and a mechanistic hybrid. Connections show shared topics, not citations or similarity distances. Years follow the publication list. The 80 published entries include one IntechOpen entry.

Core Methodological Directions

These three directions form the computational engine of our research, allowing us to understand reactions from atoms to devices and to build predictive, interpretable models.

Physics-based Simulations infographic

Physics-based Simulations

We use DFT, AIMD, kMC, and microkinetic modeling to reveal adsorption, reaction energetics, dynamic surface evolution, and reactor-scale kinetics. This multiscale route helps us interpret reaction mechanisms under realistic chemical environments.

Focus: mechanistic interpretation from atoms to reactions.
Machine Learning and AI infographic

Machine Learning & AI

We develop data-driven models that learn structure–property relationships, predict chemical performance, and explore large chemical spaces efficiently. AI helps us move beyond simple prediction toward smarter discovery.

Focus: data-driven discovery, prediction, and inverse design.
Hybrid Modeling infographic

Hybrid Modeling

We integrate physics-based simulations with AI models to achieve both interpretability and predictive accuracy. This hybrid strategy is especially powerful for uncovering hidden mechanisms and improving generalization in chemically complex systems.

Focus: combining mechanistic insight with predictive power.

Research Areas and Target Systems

We apply our computational and AI-driven methods to problems where understanding mechanisms and designing better materials are equally important.

Catalysis and Electrochemistry infographic

Catalysis & Electrochemistry

We investigate catalytic surfaces and electrochemical interfaces to identify active sites, compare reaction pathways, and explain how solvent, ions, and interfacial structure control selectivity and activity in energy and environmental reactions.

Battery and Energy Materials infographic

Battery & Energy Materials

We study ion transport, interfacial chemistry, and structural evolution in battery materials to understand degradation, improve stability, and guide the design of next-generation energy storage systems.

Semiconductors and Functional Materials infographic

Semiconductors & Functional Materials

We explore how atomic structure, defects, electronic coupling, and interfaces determine the performance of semiconductors and functional materials. The goal is to discover and engineer materials with targeted properties.

Molecular and Drug Development infographic

Molecular & Drug Development

We extend computational chemistry and AI to molecular discovery, virtual screening, and property prediction. By combining mechanistic interpretation with AI-guided design, we seek better functional molecules and candidate compounds.