계산화학 | Computational Chemistry

Chair: 강성구, 울산대학교 (Sung Gu Kang, Univ. of Ulsan)

09:00 [Keynote Lecture] Design of selective gas adsorbents using first-principles thermodynamics

        이훈경, 건국대학교

09:30 [Keynote Lecture] Static and dynamic properties of supercritical fluids: Machine learning and topological analysis

        이원보, 서울대학교

10:00 Coffee break

10:10 Accelerating high-throughput virtual screening of heterogeneous catalysts

        백서인, 서강대학교

10:30 Pt-skinned Pt-M 합금촉매(M = 전이금속)에 의한 향상된 산소환원반응: DFT와 클러스터 전개법 활용 연구

        임동희, 충북대학교 

10:50 Mechanistic DFT study on the paradox of thiourea as a false-positive and promoter for electrochemical nitrogen reduction on nickel sulfide catalysts

        김민철, 성균관대학교

11:10 Coffee break

11:20 Sulfur-deficient mackinawite (FeS) catalyst promotes electrochemical reduction of CO2 to C1 and C2 products:  A first-principle study

         Senthamaraikannan Thillai Govindaraja, 충북대학교

11:40 Enhanced oxygen evolution reaction at the interfacial active sites of Ag decorated LaNiO3 perovskites

        Kishore Ashwin, 서울시립대학교

외 학생 구두 발표 12편, 포스터 발표 33편