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 |
100 | May. 17 (Thu.), 01:30 PM | E6-2. 1st fl. #1323 | Prof. Yong-Baek Kim University of Toronto |
Quantum Spin Liquid in Kitaev Materials
![]() |
99 | May. 3 (Fri), 11:00 AM | E6-2. 2st fl. #2502 | Prof. Changhee Sohn |
Exotic Magnetism
![]() |
98 | May. 8th (Wed), 16:00 | E6 Room(#1323) | Jieun Lee |
Imaging valley dependent electron transport in 2D semiconductors
![]() |
97 | Nov 17th 12:00 PM | Online(Zoom) | Prof. Qiang Lin (Univ. of Rochester, USA) |
Quantum- & Nano-Photonics" 세미나 시리즈
![]() |
96 | 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 |
95 | Nov. 04 (Fri), 3:00 PM | E6-2. #1323(1st fl.) | Dr. Dohun Kim, Department of Physics and Astronomy, SNU | Quantum information experiments using few electron spins in semiconductors |
94 | Nov. 1 (Fri.), 02:30 PM | E6-2. 1st fl. #1323 | Dr. YoungWook Kim |
Squeezing the best out of 2D materials
![]() |
93 | Nov. 1 (Fri.), 04:00 PM | E6-2. 1st fl. #1323 | Dr. Ju-Jin Kim |
Electron transport through weak-bonded contact metal with low dimensional nano-material
![]() |
92 | Nov. 1 (Tue.) 2:30 pm | Seminar Room #1323(E6-2) | Prof. Youngjoon Kwon, Yonsei Univ. | Search for dark sector particles in the B-factory experiments |
91 | Nov. 10th(Thu) 4 p.m. | E6-2. #1323(1st fl.) | Prof. Min Seok Jang, Electrical Engineering, KAIST | Low Dimensional Active Plasmonics and Electron Optics in Graphene |
90 | Nov. 11th (Fri), 4 p.m. | #1323(E6-2. 1st fl.) | Dr. Bohm-Jung Yang, SNU | Dirac fermions in condensed matters |
89 | Nov. 11th(Fri), 1:30 p.m. | #1323(E6-2. 1st fl.) | Dr. Keun Su Kim, POSTECH | Bandgap Engineering of Black Phosphorus |
88 | Nov. 12 (Thu.) 4:00 PM | E6-2 1323 | 김영덕 (Young Duck Kim) 교수 | 2020 가을학기 광학분야 특별세미나 |
87 | Nov. 16 (Wed), 4p.m. | #1323(E6-2. 1st fl.) | Dr. Heung-Sik Kim , University of Toronto | Realizing Haldane Model in Fe-based Honeycomb Ferromagnetic Insulators |
86 | Nov. 18th (Fri) 10:30 a.m. | #5318(5th fl.) | Dr. 최 순 원, Havard University | Non-equilibrium many-body spin dynamics in diamond |
85 | Nov. 1st (Tue), 10:30AM | #1323(E6-2 1st fl.) | Dr. Gadi Eisenstein, Technion | Time scale dependent dynamics in InAs/InP quantum dot gain media |
84 | Nov. 20 (Fri.), 02:30 PM | Online | Dr. Doohee Cho | Lumpy Cooper pairs in an iron-based superconductor |
83 | Nov. 20 (Fri.), 04:00 PM | Online | Dr. Dohun Kim | Coherent control of field gradient induced quantum dot spin qubits |
82 | Nov. 22th (Thur), 15:00 | E6 Room(#1323) | Prof. Suprijadi Haryono |
Experimental and Computational Study on Physical Properties based on Granular System
![]() |
81 | NOV. 23 (Fri), 03:00 PM | E6-2. 2st fl. #2501 | Prof. Sang-Jin Sin |
Entanglement string and Spin Liquid with Holographic duality
![]() |