Quantum chemistry group

Welcome to the Quantum Chemistry (QC) Group at Chungbuk National University (CBNU)!

충북대학교 화학과 양자화학연구실에서는 양자화학 전자구조 방법론을 개발하고, 이를 중심으로 한 컴퓨터화학을 통해서 금속효소 등의 생화학적 시스템에서의 반응 기작을 이론적으로 밝혀내고, 이러한 이해로부터 새로운 효소 / 촉매를 디자인하는 연구를 하고자 합니다.

컴퓨터를 이용한 화학/생물계의 연구에 관심있는 학부생이나 대학원 지망생들을 상시 모집 중입니다: 박재우 교수에게 연락 주시기 바랍니다. (연락처 바로가기) 감사합니다!

We uncover new things (Nova Aperio). We develop quantum chemical electronic structure methods. We reveal reaction mechanisms in chemical systems (e.g., metalloenzymes) using computational methods. In particular, we use quantum chemical methodologies and statistical mechanical methods. We aim to design novel catalysts and enzymes using insights from naturally occurring systems.

If you are interested by any chance, please do not hesitate to contact Jae Woo Park. Thank you!

News

May 17, 2025

New paper! "Analytical Gradient Theory for Density-Fitted Exact Two-Component Hartree-Fock, State-Specific Complete Active Space Self-Consistent Field, and Second-Order Møller-Plesset Perturbation Theories" accepted in J. Chem. Theory Comput.

May 3, 2025

We are delighted to announce that Kyeong Su's first original work, "Second-Order Complete Active Space Perturbation Theory (CASPT2) and N-Electron Valence State Perturbation Theory (NEVPT2) Based on Adaptive Sampling Configuration Interaction Self-Consistent Field (ASCI-SCF)," is just accepted in J. Chem. Theory Comput.! Thank you so much for your hard work, Kyeong Su! 

양자화학 연구실 석박사통합과정 민경수 의 첫 1저자 논문이 이론화학분야 최고 수준의 학술지인 J. Chem. Theory Comput. 에 게재수리되었습니다. 진심으로 축하합니다! 민경수 학생은 이 외에도 여러 과학적으로 흥미로운 주제를 연구중에 있습니다. 이 성과를 발판삼아 학생 개인도, 연구실 전체도 더욱 발전하길 기대합니다.

Nov 29, 2024

We have been swamped doing research these days, so we have not been able to update our news for a while. However, we are delighted to announce that Sang Uk successfully defended his M. Sc. thesis (committee chair: Prof. Mino Yang)!! He will stay in our group as a Ph. D. candidate to finish his creative work. Congratulations!

Dec 6, 2023

So Yeon successfully defended her M. Sc. thesis (committee chair: Prof. Mino Yang). She will be continuing her research at KAIST as a Ph. D. candidate. Congratulations and Good luck! 

Sep 6, 2023

We are pleased to announce that we have the first original work published by QC group graduate student! "Approximate excited state geometry optimization with the state-averaged adaptive sampling configuration interaction algorithm with large active spaces" accepted in J. Chem. Theory Comput. Thank you so much for your hard work, So Yeon! 

양자화학 (양자생화학) 연구실 대학원생 (김소연) 의 첫 1저자 논문이 이론화학분야 최고 수준의 학술지인 J. Chem. Theory Comput. 에 게재수리되었습니다. 진심으로 축하하고 이 성과를 시작으로 학생 개인도, 연구실 전체도 더욱 탐스러운 과실을 얻기를 기대해 봅니다.

Aug 9, 2023

New paper! "Dynamical Correlation on the Adaptive Sampling Configuration Interaction (ASCI) Reference Function: ASCI-DSRG-MRPT2" accepted in J. Chem. Theory Comput. 

Jul 10, 2023

We have a new web address: qchem.cbnu.ac.kr!

Jun 12, 2023

Our first graduate student, Woo Joo successfully defended his M. Sc. thesis (committee chair: Prof. Mino Yang). Congratulations and thank you so much for your hard work!

Mar 1, 2023

Sang Uk officially joined the QBC Group as graduate student. Welcome aboard!

Sep 30, 2022

Sang Uk and Donguk are selected for the undergraduate research opportunity program (UROP) supported by CBNU. Congratulations!

Sep 1, 2022

We are very excited that our first intra-department collaboration work, with Prof. Cheoljae Kim and Prof. Min Kim, is just accepted for publication in Polym. Chem. Congratulations, Woo Joo! 

Sep 1, 2022

Jae Woo is promoted to Associate Professor.

Aug 20, 2022

Yurim got her B. Sc. degree from CBNU. She will be joining KRICT as a research graduate student (advisor: Dr. Saemee Song). Congratulations and good luck!!

Feb 17, 2022

So Yeon and Kyeong Su got their B. Sc. degrees from CBNU and officially joined the QBC Group as graduate students! Naeun also got her B. Sc. degree. Congratulations and good luck!!

Feb 14, 2022

New Paper! "Analytical Gradient Theory for Spin-Free State-Averaged Second-Order Driven Similarity Renormalization Group Perturbation Theory (SA-DSRG-MRPT2) and Its Applications for Conical Intersection Optimization" accepted in J. Chem. Theory Comput. 

Sep 12, 2021

New paper! "Analytical Gradient Theory for Resolvent-Fitted Second-Order Extended Multiconfiguration Perturbation Theory (XMCQDPT2)" accepted in J. Chem. Theory Comput.