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 |
---|---|---|---|---|
320 | 2016/09/05-12/12 4PM | Natual Scien Bldg.(E6)m #1501 | Yeong Kwan Kim 외 |
Physics Colloquium : 2016 Fall
![]() |
319 | May 19, 2016 (Thur.) 3PM | May 19, 2016 (Thur.) 3PM, | Dr. Michael Betz, CERN | The CERN Resonant WISP Search: Development, Results and Lesson-Learned |
318 | 2017.1.9(Mon), 4PM | Lecture Hall, College of Natural Sciences [#1501,E6-2] | Prof. John Michael Kosterlitz, Brown University |
Topological Defects and Phase Transitions"
![]() |
» | 4월 18일(월), 15:30~ | KI빌딩(E4), 강의실 B501 (5F) | Prof. Robert A. DiStasio Jr. (Cornell University) |
First Principles Approaches for Intermolecular Interactions: From Gas-Phase Dimers to Liquid Water and Molecular Crystal Polymorphism
![]() |
316 | 2014/05/28, PM5 | KI Building, Matrix Hall | 이웅범 대표이사(LG이노텍) | 부품소재산업이 미래다 |
315 | Aug. 9 (Tue), 14:00 PM | KI building (E4), Lecture Room Red (B501) | Dr. YoungChan Kim (Quantum Biophotonics Group, University of Surrey, UK) |
Quantum biology in fluorescent protein: a new model system to study quantum effects in biology
![]() |
314 | Jan. 18(Tue), 2pm-3pm | KI bldg. 5th fl. Room B501 & Zoom | YoungJu Jo (Stanford University) |
Data-driven interrogation of biological dynamics: from subcellular interactions to neuronal networks in vivo
![]() |
313 | Aug. 4, 2016 (Thu.), 2:30 pm | KAIST Natural Science Building (E6-5), EDU 3.0 Room(1st fl.) | Prof. Argyris Nicolaidis | Relational Logic (with applications to Quantum Mechanics, String Theory, Cosmology, Neutrino Oscillations, Statistical Mechanics) |
312 | April 4, 2016 (Mon) - April 8, 2016 (Fri) | KAIST Natural Science Building (E6-2), RM #4314 | Dr. Fritz Caspers (CERN) | Radio frequency engineering |
311 | 2015/10/14, 6PM | KAIST Munji Campus Supex Hall | 이창환 교수 (부산대학교 물리학과) |
인터스텔라 영화 속의 물리
![]() |
310 | #1323(E6-2. 1st fl.) | Jul. 10th (Mon), 4pm | Dr. Duk Young Kim Los Alamos National Laboratory |
“Intertwined Orders in a Heavy-fermion metal”
![]() |
309 | April 6, 2017 (Thu), 4:00 pm | IBS CAPP seminar room, Creation Hall (3F), KAIST Munji Campus | Prof. Youngjoon Kwon (Yonsei University) | For whom the Belle tolls |
308 | Oct. 16 (Fri.), 04:00 PM | https://kaist.zoom.us/j/89198078609 | Dr. Daesu Lee |
Hidden room-temperature ferroelectricity in CaTiO3 revealed by a metastable octahedral rotation pattern
![]() |
307 | Oct. 16 (Fri.), 02:30 PM | https://kaist.zoom.us/j/89198078609 | Dr. Chulki Kim |
Nanoscale magnetic resonance detection towards nano MRI
![]() |
306 | Oct 9 (Fri), 09:00 AM | https://kaist.zoom.us/j/85161896513?pwd=U3pwWFFZaWVRamxDZUR5REhNeVk0UT09 | Prof. Tim Hsieh (Perimeter Institute) |
Quantum Many-Body Simulation
![]() |
305 | October 15, 5:00pm | https://bit.ly/3ndIiJn | Dr. Samuli Autti |
Time crystals, quasicrystals, and time crystal dynamics in the superfluid universe
![]() |
304 | May 13 (Fri.), 1:30 PM | E6. #1501(1st fl.) | Dr. Young-Woo Son, Dept. of Physics, KIAS | Aperiodic crystals in low dimensions |
303 | May 13 (Fri.) 4 PM | E6. #1501(1st fl.) | Dr. Hosub Jin, Dept. of Physics, UNIST | Graphene analogue in (111)- BaBiO3 bilayer heterostructures for topological electronics |
302 | 2018. 6. 22 10:00am ~ 11:50am | E6-6, Lecture Room 119 (1F) | Prof. Sang Bok Lee, Dept. of Chemistry and Biochemistry, Univ. of Maryland |
Success in Research Career
![]() |
301 | February 13th (Thur.), 16:30 PM | E6-6, #119 | Dr. Seyoon Kim(University of Wisconsin-Madison) |
Enhanced Light-Matter Interactions in Graphene with Noble Metal Plasmonic Structures
![]() |