scholarly journals Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics

2020 ◽  
Vol 153 (6) ◽  
pp. 064103
Author(s):  
Xudong Yang ◽  
Chengwen Liu ◽  
Brandon D. Walker ◽  
Pengyu Ren
1990 ◽  
Vol 94 (17) ◽  
pp. 6619-6626 ◽  
Author(s):  
James R. Damewood ◽  
Robert A. Kumpf ◽  
Wolfgang C. F. Muhlbauer ◽  
Joseph J. Urban ◽  
John E. Eksterowicz

Author(s):  
R. Varughese ◽  
S. W. Thompson ◽  
P. R. Howell

Ever since Habraken and Economopoulos first employed the term granular bainite to classify certain unconventional transformation products in continuously cooled steels, the term has been widely accepted and used, despite the lack of a clear consensus as to the detailed nature of the transformation products which constitute granular bainite. This paper presents the preliminary results of a TEM investigation of an 0.04 wt% C, copper-containing steel (designated HSLA-100). It is suggested that the term granular ferrite rather than granular bainite is a more accurate description of this multiphase reaction product.Figure 1 is a light micrograph of a sample which had been air-cooled from 900°C to room temperature. The microstructure is typical of that which has been termed granular bainite in the past and appears to consist of equiaxed ferritic grains together with other minor transformation products. In order to examine these structures in more detail, both continuously cooled and isothermally transformed and quenched materials have been examined with TEM. Granular bainite has been found in virtually all samples.


1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  

2018 ◽  
Vol 45 (1) ◽  
pp. 80-91 ◽  
Author(s):  
T. R. Birkhead ◽  
I. Charmantier ◽  
P. J. Smith ◽  
R. Montgomerie

The European Honey-buzzard (Pernis apivorus) was first accurately described and clearly distinguished from the Common Buzzard (Buteo buteo) by Francis Willughby and John Ray in their Ornithology, originally published in Latin in 1676. Alfred Newton's statement that Pierre Belon had described the species over a century earlier is not entirely correct, as Belon confused this honey-buzzard's features with those of the common buzzard and even appeared uncertain whether it was a separate species. One of Willughby's important contributions to ornithology was the identification and use of “characteristic marks” to distinguish and identify species, including those that distinguish the European Honey-buzzard from the Common Buzzard. Because Willughby provided the first accurate description of Pernis apivorus  – and because his contribution to ornithology has never been formally recognized –  we propose that the common name of the European Honey-buzzard be changed to Willughby's Buzzard.


2020 ◽  
Author(s):  
Zenghui Yang

Quantum mechanics/molecular mechanics (QM/MM) methods partition the system into active and environmental regions and treat them with different levels of theory, achieving accuracy and efficiency at the same time. Adaptive-partitioning (AP) QM/MM methods allow on-the-fly changes to the QM/MM partitioning of the system. Many of the available energy-based AP-QM/MM methods partition the system according to distances to pre-chosen centers of active regions. For such AP-QM/MM methods, I develop an adaptive-center (AC) method that allows on-the-fly determination of the centers of active regions according to general geometrical or potential-related criteria, extending the range of application of energy-based AP-QM/MM methods to systems where active regions may occur or vanish during the simulation.


Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.


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