http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
Kim, Jangbae,Han, Tae Hee,Kim, Yong-Il,Park, Ji Sun,Choi, Jungkweon,Churchill, David G.,Kim, Sang Ouk,Ihee, Hyotcherl WILEY-VCH Verlag 2010 Advanced Materials Vol.22 No.5
<B>Graphic Abstract</B> <P>The controllable assembly behavior of diphenylalanine molecules to form nanowires (NWs) and nanotubes (NTs) and their structural details are presented. Hyotcherl Ihee, Sang Ouk Kim and co-workers show on p. 583 that the nanoscale morphologies are closely related to molecular arrangements of diphenylalanine as revealed by Rietveld refinement of powder X-ray diffraction patterns and electron-density distributions in NTs and NWs via the maximum entropy method analysis. <img src='wiley_img/09359648-2010-22-5-ADMA201090007-content.gif' alt='wiley_img/09359648-2010-22-5-ADMA201090007-content'> </P>
Kim, Joonghan,Kim, Jeongho,Ihee, Hyotcherl American Chemical Society 2013 The journal of physical chemistry. A, Molecules, s Vol.117 No.18
<P>We investigate the ground and low-lying excited states of unsaturated chromium carbonyls, Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB>, using multiconfigurational ab initio perturbation theory. Unlike other chromium carbonyls, there are discrepancies between the experiment and theory on the identity of the ground states of Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB>. From multireference ab initio calculations considering the full valence orbitals of Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB>, the differences in the molecular structures of their various electronic states are explained by the electronic structure analysis. On the basis of the result from CASPT2 and MS-CASPT2 calculations, we propose that the ground states of Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB> are the <SUP>5</SUP>Π<SUB>g</SUB> and <SUP>1</SUP>A<SUB>1</SUB> states, respectively, addressing the ambiguity regarding their ground states. In addition, the multiconfigurational ab initio perturbation theory calculations reveal that (1) the energy gaps between the ground and first low-lying excited states of Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB> are quite small and (2) the first low-lying excited states of Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB> have the same spin multiplicities as the ground states of CrCO and Cr(CO)<SUB>2</SUB>, respectively, which are the products of ligand dissociation. As a result, the apparent spin-forbidden dissociation of Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB> into CrCO and Cr(CO)<SUB>2</SUB>, respectively, are likely to be facilitated by thermal excitation of the ground states of Cr(CO)<SUB>2</SUB> and Cr(CO)<SUB>3</SUB> into their first low-lying excited states, which then actually undergoes the spin-allowed dissociation to the ground states of CrCO and Cr(CO)<SUB>2</SUB> with the same spin multiplicities.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2013/jpcafh.2013.117.issue-18/jp401128k/production/images/medium/jp-2013-01128k_0003.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/jp401128k'>ACS Electronic Supporting Info</A></P>
Wan, Shun,Guo, Jia,Kim, Jangbae,Ihee, Hyotcherl,Jiang, Donglin WILEY-VCH Verlag 2009 Angewandte Chemie. international edition Vol.48 No.30
<B>Graphic Abstract</B> <P>On again, off again: A pyrene-based covalent organic framework (see structure: blue pyrene, white B, red O) facilitates exciton migration and carrier transportation, harvests visible-light photons, and responds quickly to irradiation with light to enable the generation of a significant photocurrent. The framework is capable of repetitive photocurrent switching with a large on–off ratio. <img src='wiley_img/14337851-2009-48-30-ANIE200900881-content.gif' alt='wiley_img/14337851-2009-48-30-ANIE200900881-content'> </P>
Density functional and ab initio studies on structures and energies of the ground state of CrCO
Kim, Joonghan,Lee, Yoon Sup,Ihee, Hyotcherl Wiley 2007 International journal of quantum chemistry Vol.107 No.2
<P>CrCO was studied using density functional theory (DFT) and ab initio methods. We obtained the two-dimensional potential energy surface (PES), geometry, and vibrational frequencies for CrCO in a septet state. Two minimum structures were found in the CCSD(T) calculation, including a local minimum that is a weak van der Waals (vdW) complex. All DFT methods yield only one minimum structure. We demonstrate that the bond dissociation energy (0.50 kcal/mol) and vibrational frequency (1981.1 cm<SUP>−1</SUP>) of CrCO calculated using CCSD(T) are in better agreement with experimental values (<1.5 kcal/mol and 1977 cm<SUP>−1</SUP>) than any of the reported theoretical studies. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007</P>
Ultrafast X-Ray Crystallography and Liquidography
Ki, Hosung,Oang, Key Young,Kim, Jeongho,Ihee, Hyotcherl Annual Reviews 2017 Annual review of physical chemistry Vol.68 No.-
<P>Time-resolved X-ray diffraction provides direct information on three-dimensional structures of reacting molecules and thus can be used to elucidate structural dynamics of chemical and biological reactions. In this review, we discuss time-resolved X-ray diffraction on small molecules and proteins with particular emphasis on its application to crystalline (crystallography) and liquid-solution (liquidography) samples. Time-resolved X-ray diffraction has been used to study picosecond and slower dynamics at synchrotrons and can now access even femtosecond dynamics with the recent arrival of X-ray free-electron lasers.</P>
Srinivasan Muniyappan,Seong Ok Kim,Hyotcherl Ihee 한국구조생물학회 2015 Biodesign Vol.3 No.2
Protein structure determination at the atomic level is an essential step for understanding protein functions and developing new drugs. However, growing crystals of sufficient quality and size necessary to obtain good diffraction patterns is a significant bottleneck. The advent of X-ray free electron lasers (XFELs) has made it possible to collect high quality X-ray diffraction patterns from nano- or micro-sized crystals because a typical XFEL pulse is intense enough to provide a diffraction pattern from such small sized crystals and is temporally short (less than 50 femtoseconds) enough to collect the diffraction pattern prior to crystal destruction or significant radiation damage. A combination of this idea and a continuous sample delivery system supplying a fresh crystal for every X-ray pulse provides a nascent field of serial femtosecond crystallography (SFX). The concept of serial crystallography (SX) is also being adapted in conventional micro- and nanofocused synchrotron beamlines, resulting in serial synchrotron crystallography (SSX). In this review, we survey and examine a variety of currently available sample delivery systems in SFX and SSX and discuss their advantages and drawbacks. We also review the protein systems studied by SFX and SSX and various protein crystallization techniques that are particularly useful for membrane proteins in the application with SFX and SSX. Finally, we highlight the applicability of the SFX and SSX methods for time-resolved studies, which offer notable new possibilities for tracking both the reversible and irreversible structural dynamics of proteins at the atomic level in real time. SSX and SFX may revolutionize the field of structural biology.
Choi, Jungkweon,Tachikawa, Takashi,Kim, Youngmin,Fujitsuka, Mamoru,Ihee, Hyotcherl,Majima, Tetsuro The Royal Society of Chemistry 2010 Chemical communications Vol.46 No.48
<p>The study of the structural reorganization and photophysical properties of Zn–Cyt<I>c</I> using the single-molecule and ensemble-averaged spectroscopy shows that the photoblinking behaviors of single-Zn–Cyt<I>c</I> depend on the folded and unfolded structures, whereas the fluorescence dynamics of Zn–Cyt<I>c</I> observed in the bulk phase are hardly affected by the conformational change of a protein.</p> <P>Graphic Abstract</P><P>This communication describes the correlation between the structural reorganization and photophysical properties of Zn–Cyt<I>c</I> investigated by the single-molecule and ensemble-averaged spectroscopy. <img src='http://pubs.rsc.org/ej/CC/2010/c0cc03056b/c0cc03056b-ga.gif'> </P>
Yang, Cheolhee,Kim, Tae Wu,Kim, Youngmin,Choi, Jungkweon,Lee, Sang Jin,Ihee, Hyotcherl Elsevier 2017 Chemical physics letters Vol.683 No.-
<P>To elucidate the role of internal proton transfer in the photodynamics of photoactive yellow protein (PYP), the photocycle of the Glu46Gln mutant of PYP (E46Q-PYP) is investigated by transient grating (TG) spectroscopy. Compared with wild-type PYP (wt-PYP), the first spectrally blue-shifted intermediate of E46Q-PYP is formed more slowly, which is consistent with the absence of direct protonation from Glu46 residue, if the parallel kinetic model for wt-PYP is invoked. The smaller conformational change in E46Q-PYP, as manifested by the smaller change in the diffusion coefficient, mainly arises from the relatively larger volume of the ground state E46Q-PYP than wt-PYP rather than from the smaller volume of the pB state. (C) 2017 Elsevier B. V. All rights reserved.</P>