Quantum Chemical Calculations

Quantum Chemical Calculations

밀도범함수 이론(DFT) 및 ab initio 방법 등 고전적 양자화학 계산 기법을 활용하여 화학 반응성, 분자 특성 및 반응 메커니즘을 예측하는 연구를 수행하고 있습니다. 복잡한 분자 시스템의 전자 구조와 에너지론에 대한 근본적인 이해를 제공하며, 실험 연구를 보완하고 새로운 화학 소재의 합리적 설계를 지원합니다.

We employ classical quantum chemical calculation methods—including density functional theory (DFT) and ab initio approaches—to predict chemical reactivity, molecular properties, and reaction mechanisms. Our computational studies provide fundamental insights into electronic structures and energetics of complex molecular systems, complementing experimental efforts and guiding the rational design of new chemical materials.

<최근 논문>

 - Heterogeneous Bifunctional Ni Single-Atom Catalyst on Carbon Nitride for Selective C(sp2)–C(sp3) Coupling

Minjoon Kwak, Youngran Seo, Junhyeok Heo, Jinsol Bok, Sumin Kim, Hyunwoo Choi, Hyeonjeong Son, Ahyun Jeon, Byoung-Hoon Lee, Keunhong Jeong*, Taeghwan Hyeon*, Dongwon Yoo*

ACS Nano, 19 (32), 29627-29636 (2025)

 - Density functional theory-spectroscopy integrated identification method encompassing experimental and theoretical analyses for designer drug stimulants

Keunhong Jeong*ǂ, Youngjoon Jeonǂ, Sein Min, Tae In Ryu, Young Wook Yoon, Yoonjae Cho, Seung-Ryul Hwang, Hye Jin Jeong, and Sung Soo Kim

Advanced Intelligent Systems, 2500111 (2025)

 - Advancing electrocatalysis through density functional theory: From reaction mechanisms to machine learning integration

Unghwi Yoon, Keunhong Jeong*, Sang Hoon Kim*

Journal of CO2 Utilization, 101, 103192 (2025)