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The Computational Chemistry Lab (JJC-Farm) is a part of the Department of Chemical Engineering at the National Taiwan University of Science and Technology (NTUST). Our study aims to better understand the mechanisms of catalytic reactions and design innovative materials for energy storage devices. We are one of the leading groups in computational chemistry and contribute extensively to the materials science. Our applied areas interest are in catalytic conversion of methane, gas capture & storage, gas sensors, and energy storage systems such as lithium-ion (LIB), lithium-Sulphur (Li-S) batteries.  

NEWS !

  • 2026.05.10

Our paper entitled 'Origins of Li2S‐Rich Layer Formation at Li6PS5Cl|Li Interface: Insights from First‐Principles Simulations' was published in Batteries & Supercaps

  • 2026.02.03

Our paper entitled 'Unlocking the potential of Ni-rich NCM811 cathodes: chlorine substitution as a pathway to prevent oxygen release and transition-metal dissolution' was published in Journal of Materials Chemistry A

 

  • 2026.04.13

Our paper entitled 'Interfacial reactivity in lithium metal batteries: Anion-Dominated solvation and Li-Al alloy stabilization' was published in Journal of Power Sources

  • 2026.02.03

Our paper entitled 'Understanding the role of residual water in poly(ethylene oxide)-based electrolytes at the anode interface through atomistic modeling' was published in Journal of Energy Storage

 
 

  • 2026.01.06

Our paper entitled 'Probing entropic control of stacking phase preference in layered oxide cathodes for sodium-ion batteries via machine-learning potentials' was published in npj Computational Materials

  • 2025.12.10

Our paper entitled 'Prediction of Structural Stability of Layered Oxide Cathode Materials: Combination of Machine Learning and Ab Initio Thermodynamics' was published in Advanced Energy Materials

 

  • 2025.12.10

Our paper entitled 'Ceramic-Induced Polymer Reconstruction to Promote Li+ Migration in Electrolyte and Interphase Layers of Solid-State Lithium Batteries' was published in Advanced Functional Materials

 

  • 2025.12.05

Our paper entitled 'Design of Interpenetrating-Polymer Network Electrolytes for Speedy Li+ Transport and Uniform Li-Deposition in Solid-State Lithium Batteries' was published in Energy Storage Materials

 

  • 2025.12.05

Our paper entitled 'Infrared-driven high-entropy perovskites for efficient nitrate-to-ammonia conversion via B-site engineering' was published in Materials today

  • 2025.11.28

Our paper entitled 'Unraveling the nitrogen fixation and electrochemical reduction to ammonia on IrO2 (1 1 0): DFT, ESM-RISM, and microkinetic simulation' was published in Journal of Catalysis

  • 2025.11.28

Our paper entitled 'Crystallographic direction effects in MoSe2 for highly selective SO3 sensing: An integrated DFT and NEGF study' was published in Surfaces and Interfaces

  • 2025.10.13

Our paper entitled 'Facet-specific nitrogen vacancy engineering in BaMO2N (M = Ta, Nb) for enhanced electrochemical ammonia production: Insights from first-principles calculations' was published in Materials Today Catalysis

  • 2025.10.13

Our paper entitled 'Surface-Decoupled Altitudinal and Azimuthal Triptycene-Fused Tetrapodal Molecular Motors' was published in Angewandte Chemie.

 

  • 2025.09.05

Our paper entitled 'Interfacial degradation of PEO-based polymer electrolytes on the NMC cathode and CEI components prediction' was published in The Journal of Chemical Physics

  • 2025.09.05

Our paper entitled 'Designing highly selective NO2 and SO3 sensors via doped and substituted polythiophene: a DFT, NEGF, and microkinetic study' was published in Journal of Materials Chemistry A

  • 2025.08.07

Our paper entitled 'Deciphering hydrogen bonds and liquid structures in the N-methylurea/choline chloride deep eutectic solvent through ab initio molecular dynamics simulations and Raman spectroscopy' was published in Journal of Molecular Liquids

  • 2025.07.05

Our paper entitled 'Automated phase diagram construction for multi-component electrolytes in Li-metal batteries using combined DFT and COSMO-RS approaches' was published in Electrochimica Acta

  • 2025.06.16

Our paper entitled 'Multifunctional Zwitterionic Self-Healing Polymer Electrolytes for Anode-Free Lithium-Metal Batteries: a Computational Perspective' was published in Small

  • 2025.06.16

Our paper entitled 'Radical chain reaction of methyltrichlorosilane with hydrogen and its role in chemical vapor deposition of stoichiometric SiC films' was published in Chemical Engineering Journal Advances

  • 2025.05.15

Our paper entitled 'Exploring the synergistic effects of CO2 in N2 gliding arc plasma for enhanced green ammonia synthesis' was published in Fuel

  • 2025.05.15

Our paper entitled 'Combined machine learning and computational protocols to predict electrolyte behavior and SEI formation in Li-metal batteries' was published in Chemical Engineering Journal

  • 2025.05.15

Our paper entitled 'Tunable CO2 capture in N-ethylethylenediamine functionalized Mg2-MOF-74: unraveling the role of diamine basicity in reactivity and adsorption capacity' was published in Chemical Engineering Journal

  • 2025.05.13

Our paper entitled 'Mn and Br co-substitution CsPbI3 perovskite quantum dots used for white light-emitting diodes' was published in Journal of the Taiwan Institute of Chemical Engineers

  • 2025.05.13

Our paper entitled 'Intrinsically-ductile argyrodite solid electrolytes to improve the performance of all-solid-state lithium batteries' was published in Chemical Engineering Journal

  • 2025.05.13

Our paper entitled 'Enhancing Anode-Free Battery Performance with Self-Healing Single-Ion Conducting PAMPS-co-PBA Copolymer Interfaces' was published in ACS Applied Materials & Interfaces

  • 2025.03.17

Our paper entitled 'Reactivity of Carbonyl-Containing Solid Polymer Electrolytes in Lithium–Metal Batteries from First-Principles Molecular Dynamics' was published in ACS Applied Polymer Materials

  • 2025.03.12

Our paper entitled 'Electronic structure engineering of nickel single-atom catalyst by phosphorous for efficient electrocatalytic CO2 reduction reaction in a proton-rich microenvironment' was published in Chemical Engineering Journal

  • 2025.03.12

Our paper entitled 'Radical chain reaction of methyltrichlorosilane with hydrogen and its role in chemical vapor deposition of stoichiometric SiC films' was published in Chemical Engineering Journal Advances

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