First Principles Approaches for Intermolecular Interactions: From Gas-Phase Dimers to Liquid Water and Molecular Crystal Polymorphism
2016.04.14 17:40
장소 | KI빌딩(E4), 강의실 B501 (5F) |
---|---|
일시 | 4월 18일(월), 15:30~ |
연사 | Prof. Robert A. DiStasio Jr. (Cornell University) |
1. 일시: 4월 18일(월), 15:30~
2. 장소: KI빌딩(E4), 강의실 B501 (5F)
3. 주제: First Principles Approaches for Intermolecular Interactions: From Gas-Phase Dimers to Liquid Water and Molecular Crystal Polymorphism
4. 문의: 이수현(suehyun@kaist.ac.kr, 내선 1752)
5. 주관: 정유성 교수님 (내선 1712)
6. Abstract:
Long-range van der Waals (vdW) or dispersion interactions are crucial in determining the structure, stability, and function of many systems throughout the fields of biology, chemistry, physics, and materials science. In this work, I will discuss several first-principles based approaches that have been recently developed for obtaining an accurate theoretical description of vdW interactions in molecules and materials. Particular focus will be placed on the many-body dispersion (MBD) model, which includes both long-range Coulomb electrodynamic response screening effects as well as a treatment of the many-body vdW energy to infinite order. To demonstrate the increasingly important role played by many-body vdW interactions in large, structurally complex molecular systems, this method will be used to investigate several pertinent molecular properties, such as binding energies/affinities in gas-phase molecular dimers and supramolecular complexes, relative conformational energetics in small polypeptides and DNA helices, anomalous structural and density signatures of liquid water, and thermodynamic stabilities among competing molecular crystal polymorphs.
* 첨부. Abstract
댓글 0
번호 | 일시 | 장소 | 연사 | 제목 |
---|---|---|---|---|
공지 | 2019/09/18 - 12/5 | Seminar Room #1323 | Prof. David Schuster and etc. | Fall 2019: Physics Seminar Serises |
공지 | 2019/09/02 - 12/09 | Seminar Room 1501 | 이호성 박사 (한국표준과학연구원) and etc. | Fall 2019: Physics Colloquium |
86 | October 19 (Fri.), 10:00 AM | #1323, E6-2 | Dr. Jongsoo Yoo |
Energy conversion processes during magnetic reconnection in a laboratory plasma
![]() |
85 | Nov. 04 (Fri), 1:30 PM | E6-2. #1323(1st fl.) | Dr. Jonghyun Song, Department of Physics, Chungnam National University | Exotic phenomena at oxide LaAlO3/SrTiO3 hetero-interface and their applications |
84 | 2015/08/03,10:30AM | E6-2, #1323 (Seminar Room) | Dr. Jonghee Yoo (Fermi National Accelerator Laboratory, USA ) | Axion Search |
83 | Apr. 01 (Fri.) 4:15 PM | E6-2. 1st fl. #1501 | Dr. JONG SOO LIM, KIAS | Cotunneling drag effect in Coulomb-coupled quantum dots |
82 | December 3 (Tue.), 4:00 PM | #1323, E6-2 | Dr. Jong Mok Ok |
Toward Quantum Materials with Correlated Oxides
![]() |
81 | Mar. 2nd (Thu), 4:00 p.m | #1323(E6-2. 1st fl.) | Dr. Jonathan Denlinger, Lawrence Berkeley National Lab | “Progress in the comparison of ARPES to DMFT for d and f strongly correlated electron systems” |
80 | Dec. 8(Thu) 4p.m. | #1323(E6-2. 1st fl.) | Dr. Jinhyoung Lee, Hanyang University | Dynamical Resonance between Two Optical Cavities via Optomechanical Oscillator |
79 | Mar. 16 (Fri.), 02:30 PM | E6-2. 1st fl. #1323 | Dr. JinHee Kim |
산화물 다층박막에서의 다양한 물리현상
![]() |
78 | Sep. 27 (Fri.), 04:00 PM | E6-2. 1st fl. #1323 | Dr. Jindong Song |
0D/1D/2D/3D III-V materials grown by MBE for Optelectronics
![]() |
77 | Apr.19 (Fri.), 11:00 AM | #1323, E6-2 | Dr. Ji-Sang Park |
First-principles studies of semiconductors for solar cell applications
![]() |
76 | 2015/12/11, 3:45PM | E6-2, #1323 | Dr. Ji Hun Sim (POSTECH) | Dynamical mean field theory studies on heavy fermion system |
75 | Apr. 28 (Fri.), 02:30 PM | E6-2. 1st fl. #1323 | Dr. JeongYoung Park Graduate School of EEWS, KAIST | Hot electron generation at surfaces and its impact to catalysis and renewable energy conversion |
74 | Apr. 12 (Tue.), 4 PM | E6-2. 1st fl. #1323 | Dr. Jeehoon Kim, POSTECH | Confinement of Superconducting Vortices in Magnetic Force Microscopy |
73 | 2015/09/07, 3PM | E6-2. 1st fl. #1318 | Dr. Jasbinder Sanghera (U.S. Naval Research Laboratory (NRL)) | Advanced Optical Materials and Devices at NRL |
72 | Nov. 24(Thu) 4p.m. | #1323(E6-2. 1st fl.) | Dr. Jai-Min Choi, Chonbuk National Univiersity | Harmonic oscillator physics with single atoms in a state-selective optical potential |
71 | October 16 (Wed), 4:00pm | #1323 (E6-2, 1st fl.) | Dr. Jaewon Song |
Emergent black holes and monopoles from quantum fields
![]() |
70 | Dec. 9(Fri), 1:30 p.m. | #1323(E6-2. 1st fl.) | Dr. Jae Yoon Cho, POSTECH | Entanglement area law in strongly-correlated systems |
69 | Thursday, July 12, 2018 at 17:00 | Room 5318, KAIST Natural Sciences Lecture Hall(E6) | Dr. Jae Hyeok Yoo (University of California, Santa Barbara, Department of Physics) | The MilliQan Experiment: Search for Milli-Charged Particles at the LHC |
68 | July 31(Wed.)/ 16:00 | E6-2, #1323 | Dr. Ivan Borzenets |
Features of ballistic superconducting graphene
![]() |
67 | Dec. 26 (Wed.), 04:00 PM | E6-2. 1st fl. #1323 | Dr. Isaac H. Kim |
Brane-like defect in 3D toric code
![]() |