Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Guishan Zheng"'
Publikováno v:
Journal of Chemical Physics; 7/28/2006, Vol. 125 Issue 4, p044702, 5p, 1 Black and White Photograph, 1 Diagram, 2 Charts, 1 Graph
Publikováno v:
Biochemistry. 52:8539-8555
The Bohr effect in hemoglobin, which refers to the dependence of the oxygen affinity on the pH, plays an important role in its cooperativity and physiological function. The dominant contribution to the Bohr effect arises from the difference in the pK
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73803245e7e97d613549e0de444321f8
https://doi.org/10.1021/bi401126z
https://doi.org/10.1021/bi401126z
Publikováno v:
Journal of Chemical Theory and Computation. 6:1413-1427
The replacement of standard molecular mechanics force fields by inexpensive molecular orbital (QM') methods in multiscale models has many advantages, e.g., a more straightforward description of mutual polarization and charge transfer between layers.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b914b220f88c214915f17f17d2a7141
https://doi.org/10.1021/ct100029p
https://doi.org/10.1021/ct100029p
Publikováno v:
Molecular Physics. 107:881-887
An implementation of MNDO-type semiempirical methods is described, which include analytic second derivatives and interface to ONIOM hybrid models. Analytic second derivatives are much more efficient than numerical derivatives and have very low cost e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cc0432767aef3ed735f429e8c43f4c0c
https://doi.org/10.1080/00268970802676057
https://doi.org/10.1080/00268970802676057
Publikováno v:
The Journal of Physical Chemistry C. 112:12697-12705
The relationship of reaction energies for CH2/NH/O exo- and endo-[2 + 1] cycloadditions to chiral single-walled carbon nanotube (SWNT) sidewalls with the inverse tube diameter (1/d) was investigated using density functional theory (DFT) and density f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::366d1b9d1238b28797012e857daea451
https://doi.org/10.1021/jp802964c
https://doi.org/10.1021/jp802964c
Publikováno v:
The Journal of Physical Chemistry C. 111:12960-12972
High-temperature quantum chemical molecular dynamics simulations (QM/MD) based on the density functional tight binding (DFTB) method were performed on SiC surfaces and compared with experimental observations. Following the nucleation of nanocaps on t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb922d38b8a73e8223c09923bb00e02f
https://doi.org/10.1021/jp072208d
https://doi.org/10.1021/jp072208d
Autor:
Marcus Lundberg, Christof Köhler, Djamaladdin G. Musaev, Stephan Irle, Guishan Zheng, Henryk A. Witek, Keiji Morokuma, Marcus Elstner, Thomas Frauenheim, Rajeev Prabhakar, Petia Bobadova-Parvanova
Publikováno v:
Journal of Chemical Theory and Computation. 3:1349-1367
Recently developed parameters for five first-row transition-metal elements (M = Sc, Ti, Fe, Co, and Ni) in combination with H, C, N, and O as well as the same metal (M-M) for the spin-polarized self-consistent-charge density-functional tight-binding
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c21a90830a569a15c6fb63fcd324c0ec
https://doi.org/10.1021/ct600312f
https://doi.org/10.1021/ct600312f
Publikováno v:
Journal of Nanoscience and Nanotechnology. 7:1662-1669
We present a detailed analysis of size-down trajectories of the "Shrinking Hot Giant" road of fullerene formation, revealed before by our quantum chemical molecular dynamics simulations. It is found that shrinkage of giant fullerenes occurs in two st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a42c0a4e1586dfe10189bb1471e43789
https://doi.org/10.1166/jnn.2007.451
https://doi.org/10.1166/jnn.2007.451
Publikováno v:
Nano. :21-30
Though subject to intensive studies, the formation mechanism of buckminsterfullerene C 60 and related higher fullerenes has long evaded discovery. To elucidate their atomistic self-assembly mechanism, we have performed high-temperature quantum chemic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d2ead252f112ab6124c1466d12b2f62
https://doi.org/10.1142/s1793292007000362
https://doi.org/10.1142/s1793292007000362
Publikováno v:
Journal of the American Chemical Society. 128:15117-15126
The origin of the linear relationship between the reaction energy of the CH2/NH/O exo and endo additions to armchair (n, n) single-walled carbon nanotubes (SWNTs) and the inverse tube diameter (1/d) measuring sidewall curvature was elucidated using d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf56b96fceaed6d7db4dc36c3dedfb73
https://doi.org/10.1021/ja061306u
https://doi.org/10.1021/ja061306u