Materials Square

📢 분자 DFT 계산 기초부터 실습까지 ONE DAY 워크숍(8/26)
실험 결과에 계산 데이터를 더해보고 싶으셨나요?

GAMESS를 활용한 분자 DFT 계산 ONE DAY 워크숍에서 모델링부터 BDE, IR/Raman, ESP 분석까지 직접 실습해보세요.

✔ 별도 프로그램 설치 없이 웹에서 실습
✔ 계산 경험이 없어도 참여 가능
✔ 4시간 집중 실습 과정

📅 8월 26일(수) 13:30 – 17:30 | 서울 성동구 성수동
⏰ 8/24(월) 신청 마감

👉 신청하기: https://www.virtuallab.co.kr/education/courses/gamess-%ea%b3%84%ec%82%b0-%ea%b8%b0%ec%b4%88%eb%b6%80%ed%84%b0-%ec%8b%a4%ec%8a%b5%ea%b9%8c%ec%a7%80-one-day-%ec%9b%8c%ed%81%ac%ec%88%8d/

[Research Highlight] One dopant that works across the entire pH range⚡
👥 Research by Prof. Dong-Wan Kim's group (Korea University)

Ruthenium (Ru) is a promising Pt alternative, but its performance splits by pH — hydrogen binds too strongly in acid, while water dissociation is sluggish in alkali. This study used phosphorus (P) doping to reconstruct the electric double layer (EDL) and interfacial field of Ru/TiO₂, achieving ultralow overpotentials in both media (53 mV / 9 mV @ 10 mA cm-2).

🔬 Mechanism revealed with Materials Square
The team used the Quantum ESPRESSO (DFT) feature on Materials Square to compute the P-doping effect at the atomic scale:
✔ Modeled the real catalyst by placing Ru and P atoms on a rutile TiO2(110) surface with an oxygen vacancy
✔ PDOS & Bader charge analyses showed P redistributes the Ru d-states and enriches Ru with electrons
✔ Gibbs free energy calculations revealed that both the hydrogen spillover barrier (0.89 → 0.36 eV) and the OH⁻ desorption barrier (1.18 → 0.43 eV) were lowered simultaneously

By making complex DFT calculations easy to run in the cloud, Materials Square provided the theoretical backbone for the experimentally observed pH-universal performance.

📑 Applied Catalysis B: Environment and Energy 393 (2026) 126767
🔗 Read more: https://www.materialssquare.com/blog/research_highlight_2026_08_en

[Research Highlight] Phosphorus-Induced Interfacial Electric Field Reconstruction: Designing pH-Universal Hydrogen Evolution Catalysts - Materials Square A P-doped Ru/TiO₂ catalyst achieves pH-universal HER by tuning hydrogen spill

📢 New Feature: ESP Map Now Available in the GAMESS Module

Materials Square now supports ESP (Electrostatic Potential) map visualization with GAMESS. Visualize the electrostatic potential around a molecule and identify electron-rich and electron-deficient regions directly from your calculation results. Learn how to calculate and interpret ESP maps in our latest MatSQ Tip!

🔗 Learn more: https://www.materialssquare.com/blog/ESPmap-en
👉 Visit Materials Square: https://www.matsq.com

[MatSQ Tip] GAMESS : How to Calculate and Interpret an ESP Map (Visualizing the Electrostatic Potential) - Materials Square How to calculate and read an ESP map in the GAMESS module on Materials Square

[Simulation Tip of the Month] GAMESS Essentials Series

Explore our latest three-part GAMESS series covering the fundamentals of molecular simulations—from selecting an appropriate basis set, to comparing DFT functionals, and computing CHELPG atomic charges. These practical guides will help you make better choices and obtain more reliable simulation results. Explore our blog series to get started!

Part 1 explains the types of basis sets the GAMESS module offers and their characteristics, and how to choose the right one for your situation.
👉 Learn more: https://www.materialssquare.com/blog/gamess_basis-en
Part 2 explains the DFT Type setting in the GAMESS module — that is, which Functional to use.
👉 Learn more: https://www.materialssquare.com/blog/gamess_functional-en
Part 3 covers the approach that defines charges from the electrostatic potential the molecule produces.
👉 Learn more: https://www.materialssquare.com/blog/gamess_chelpg-en

[MatSQ Tip] GAMESS: Types of Basis Sets and How to Choose One (Comparing Basis Functions) - Materials Square basis set convergence of PC

[What’s New] Materials Square Hands-on Tutorial at MMM12
Materials Square will host a three-hour hands-on tutorial at MMM12, the 12th International Conference on Multiscale Materials Modeling, in Jeju, Korea this November.

This tutorial is built for researchers and graduate students who already understand density functional theory (DFT) but are using MatSQ for the first time. Instead of re-deriving the theory, it focuses on how to actually get work done on the platform: building structures, configuring and submitting calculations on proven engines such as Quantum ESPRESSO, and interpreting the results. By the end, participants will be able to take a material from an initial structure all the way to a meaningful, computed property.

We look forward to seeing you at MMM12!

📅 November 8–13, 2026 | Sheraton Jeju Hotel, Korea
📍 Instructor: Minkyu Park, Vice President of Virtual Lab, Inc.
👉 Learn more about MMM12: https://www.mmm12.org/

[Event Recap] DFT ONE DAY Workshop #4

We successfully wrapped up the 4th DFT ONE DAY Workshop using Quantum ESPRESSO on Materials Square.

This session was prepared for researchers who are starting their journey with DFT calculations, with a focus on understanding the full simulation workflow through hands-on practice.

During the workshop, participants practiced:

✔️ Structure Modeling and Calculation Setup
✔️ Energy Calculations and Structural Optimization
✔️ Electronic Structure Analysis (Band Structure & DOS)
✔️ Surface and Adsorption Modeling with Hands-on Practice

Using Materials Square, participants followed the workflow from model preparation to calculation and result analysis in a web-based environment.

Thank you to everyone who joined us and shared thoughtful questions and feedback.
We look forward to meeting more researchers in future workshops.

👉 Visit Materials Square: https://www.materialssquare.com/

📢 DFT 계산 기초부터 실습까지 ONE DAY 워크숍
: 모델링부터 계산, 결과 확인까지 직접 실행해보는 기초 실습 중심 교육

이번 교육은 재료과학 및 물리 기반 지식을 바탕으로,
Quantum ESPRESSO를 이용해 DFT 계산을 처음 시작하려는 연구자를 위한 기초 실습 과정입니다.

📅 6월 30일(화) 10:30–17:30
📍 서울 성동구 성수동

👉 상세 안내 링크: https://stib.ee/Xi6M
👉 신청 링크: https://forms.gle/m6ALVdvoAJ9R6oQaA

📸 DFT ONE DAY Workshop #3 Successfully Completed!

Our 3rd ONE DAY DFT Workshop using Quantum ESPRESSO has been successfully completed.

This hands-on workshop was designed for researchers who are new to DFT calculations and covered:

✔️ Structure Modeling and Calculation Setup
✔️ Energy Calculations and Structural Optimization
✔️ Electronic Structure Analysis (Band Structure & DOS)
✔️ Surface and Adsorption Modeling with Hands-on Practice

Participants explored the complete workflow from model preparation to calculation and result analysis using Materials Square.

Thank you to everyone who joined us and shared valuable feedback. We look forward to supporting more researchers through future workshops.

👉 Visit Materials Square: https://www.matsq.com

[Event Recap] ONE DAY DFT Workshop: From Theory to Hands-on

Our ONE DAY workshop on DFT — from basic concepts to hands-on practice — has been successfully completed. Throughout the day, participants explored how to apply simulation to their research, from theory to real practice.

Thank you to everyone who joined us! :)

—
버추얼랩에서 진행된 DFT 원데이 워크숍이 성공적으로 마무리되었습니다. 함께해주신 모든 분들께 감사드립니다!😊

👉 Visit Materials Square: https://www.matsq.com

We attended TMS 2026!

Thank you to everyone who visited the Materials Square booth.
It was exciting to meet so many researchers and talk about DFT, MD, and CALPHAD simulations,
and to see the strong interest in cloud-based research platforms.

We’re looking forward to bringing even better platforms to support your research!

👉 Visit Materials Square: https://www.matsq.com