Author
Kwang S. Kim
Other affiliations: Asia Pacific Center for Theoretical Physics, IBM, Academy of Sciences of the Czech Republic ...read more
Bio: Kwang S. Kim is an academic researcher from Ulsan National Institute of Science and Technology. The author has contributed to research in topics: Ab initio & Graphene. The author has an hindex of 97, co-authored 642 publications receiving 62053 citations. Previous affiliations of Kwang S. Kim include Asia Pacific Center for Theoretical Physics & IBM.
Papers published on a yearly basis
Papers
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TL;DR: In this article, various oximes and hydrazones with dinitrogen tetroxide (N 2 O 4 ) at low temperature in acetonitrile gave the corresponding ketones respectively in excellent yields.
66 citations
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TL;DR: A simple but powerful method for engineering multi-walled carbon nanotubes (MWNTs) by using manipulation by an atomic-force microscope, which changes the electrical characteristics of the MWNTs.
Abstract: We report a simple but powerful method for engineering multi-walled carbon nanotubes (MWNTs) by using manipulation by an atomic-force microscope. The successive shell-by-shell extraction process of ultralong MWNTs allows the exposure of the innermost single-walled carbon nanotubes (SWNTs), which have diameters as small as ≈0.4 nm. The inner-shell extraction process changes the electrical characteristics of the MWNTs. Whereas the outer hollowed-out nanotubes show either metallic or semiconducting character, the innermost SWNTs of small diameter exhibit predominantly metallic transport properties.
66 citations
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TL;DR: Two previously reported structures of the water dimer cation [disproportionated ionic (Ion) structure and hydrazine-like (OO) structure] are compared and it is indicated that the ionization of water clusters produce the hydronium cation moiety (H3O(+)) and the hydroxy radical.
Abstract: By using density functional theory (DFT) and high-level ab initio theory, the structure, interaction energy, electronic property, and IR spectra of the water dimer cation [(H2O)2(+)] are investigated. Two previously reported structures of the water dimer cation [disproportionated ionic (Ion) structure and hydrazine-like (OO) structure] are compared. For the complete basis set (CBS) limit of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)], the Ion structure is much more stable (by 11.7 kcal/mol). This indicates that the ionization of water clusters produce the hydronium cation moiety (H3O(+)) and the hydroxy radical. The transition barrier for the interconversion from the Ion/OO structure is ∼15/∼9 kcal/mol. It is interesting to note that the calculation results of the water dimer cation vary seriously depending on calculation methods. Moller-Pleset second-order perturbation (MP2) theory gives reasonable relative energies in favor of the Ion structure but reports unreasonable frequencies for the OO structure. On the other hand, most DFT calculations with various functionals overstabilize the OO structure. However, the DFT results with MPW1K and BH&HLYP functionals are very close to the CCSD(T)/CBS results. Thus, as for the validity test of the DFT functionals for ionized molecular systems, the energy comparison of two water dimer cation structures would be a very important criterion.
65 citations
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TL;DR: It is concluded that the origin of a novel pyrazole receptor exhibiting a high selectivity for NH4+ over K+, arises from a subtle interplay of charged H-bonds and cation-pi interactions.
65 citations
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TL;DR: In this paper, the peripheral layer of octahedral perovskite geometry is controlled to produce rod-shaped fluorescent hybrid perovsites in both acidic and basic media at ambient conditions in large scale.
Abstract: Stabilization of perovskites without addition of foreign surface-passivating ligands in aqueous media is essential for their applications in optoelectronics, biomedical science, and catalysis. However, these materials instantly degrade in water due to its intrinsic ionic nature. By controlling the peripheral layer of octahedral perovskite geometry, we reproducibly synthesized a series of rod-shaped fluorescent hybrid perovskites in both acidic and basic media at ambient conditions in large scale without capping ligands. The band gap is tunable from the red to sky-blue region with sharp emission. The lead bromide perovskites are stable more than 6 months in water without structural change. Our simple synthetic route has resolved the longstanding problems for its practical application in aqueous environment.
65 citations
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TL;DR: There is, I think, something ethereal about i —the square root of minus one, which seems an odd beast at that time—an intruder hovering on the edge of reality.
Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.
Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …
33,785 citations
01 May 1993
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.
29,323 citations
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28,685 citations
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University of Udine1, International School for Advanced Studies2, National Research Council3, Massachusetts Institute of Technology4, University of Paris5, Princeton University6, University of Minnesota7, ParisTech8, University of Milan9, International Centre for Theoretical Physics10, University of Paderborn11, ETH Zurich12, École Polytechnique Fédérale de Lausanne13
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Abstract: QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
19,985 citations
28 Jul 2005
TL;DR: PfPMP1)与感染红细胞、树突状组胞以及胎盘的单个或多个受体作用,在黏附及免疫逃避中起关键的作�ly.
Abstract: 抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1(PfPMP1)与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用,在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员,通过启动转录不同的var基因变异体为抗原变异提供了分子基础。
18,940 citations