visual
visual

세미나

  • HOME
  • >
  • 소식
  • >
  • 세미나
날짜 2016-04-18 15:30 
연사  
장소 KI빌딩(E4), 강의실 B501 (5F) 

1. 일시: 418(), 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 

번호 날짜 연사 제목
공지 2025-02-24 16:00    2025년 봄학기 콜로키움 안내
공지 2025-02-27 16:00    2025년 봄 물리학과 특별세미나 (광학/응집물리 분야)
525 2015-09-14 14:00    Ultrafast X-ray Studies on Dynamics Matter in Extreme Conditions
524 2016-09-22 15:30    Polarized 3He, Polarized Neutrons and New Interactions beyond the Standard Model
523 2016-09-22 15:30    Polarized 3He, Polarized Neutrons and New Interactions beyond the Standard Model
522 2024-06-03 11:00    New high Tc superconductivity and symmetric pseudogap metal in the bilayer nickelate La3Ni2O7-Part1 file
521 2024-06-12 16:00    New high Tc superconductivity and symmetric pseudogap metal in the bilayer nickelate La3Ni2O7-Part2 file
520 2024-05-29 16:00    [High Energy Theory Seminar] Amplitudes Meet Cosmology: From Inflation to the Large-Scale Structure
519 2016-05-19 16:00    Nonlinear/quantum optical effect in silicon nano-photonics
518 2021-04-02 16:00    Van der Waals heterostructures for orbital gating-based phototransistors and electronic spectroscopy
517 2015-10-23 15:00    Development of a Rogowski Coil as a new beam position monitor
516 2019-06-24 11:00    Topological photonic anomalies file
515 2016-09-21 16:00    Entanglement probe of two-impurity Kondo physics
514 2019-01-09 16:00    Molecular Mott state in the deficient spinel GaV4S8 file
513 2016-11-16 16:00    Realizing Haldane Model in Fe-based Honeycomb Ferromagnetic Insulators
512 2024-07-18 11:00    Acousto-electric non-local detection of magnon-phonon coupling
511 2016-05-13 16:00    Graphene analogue in (111)- BaBiO3 bilayer heterostructures for topological electronics
510 2021-12-03 16:00    Nonequilibrium Heat Transport in Elemental Metals Probed by an Ultrathin Magnetic Thermometer file
509 2018-07-27 15:00    Muon g-2 in the 2HDM and MSSM: comprehensive numerical analysis and absolute maxima file
508 2018-07-27 15:00    Muon g-2 in the 2HDM and MSSM: comprehensive numerical analysis and absolute maxima file
507 2023-11-16 16:00    Electric-field control of emergent phenomena in correlated oxide thin films
506 2022-07-14 14:15    Hund and electronic correlations in ruthenium-based systems