Improved Hill–Sauer Force Field for Accurate Description of Pores in 8-Ring Zeolites

2016 ◽  
Vol 120 (26) ◽  
pp. 14140-14148 ◽  
Author(s):  
Salah Eddine Boulfelfel ◽  
Peter I. Ravikovitch ◽  
Lucas Koziol ◽  
David S. Sholl
Keyword(s):  
Force Field ◽  
Accurate Description

ReaxFF+—A New Reactive Force Field Method for the Accurate Description of Ionic Systems and Its Application to the Hydrolyzation of Aluminosilicates

2016 ◽  
Vol 120 (20) ◽  
pp. 10849-10856 ◽  
Author(s):  
Oliver Böhm ◽  
Stephan Pfadenhauer ◽  
Roman Leitsmann ◽  
Philipp Plänitz ◽  
Eduard Schreiner ◽  
...  
Keyword(s):  
Force Field ◽  
Field Method ◽  
Accurate Description ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Ionic Systems

Accurate Description of Cation−π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost

2020 ◽  
Vol 16 (10) ◽  
pp. 6397-6407
Author(s):  
Han Liu ◽  
Haohao Fu ◽  
Xueguang Shao ◽  
Wensheng Cai ◽  
Christophe Chipot
Keyword(s):  
Force Field ◽  
Additional Cost ◽  
Accurate Description ◽  
Π Interactions

Granular bainite or granular ferrite? A preliminary TEM investigation of an HSLA-100 steel

1991 ◽  
Vol 49 ◽  
pp. 584-585
Author(s):  
R. Varughese ◽  
S. W. Thompson ◽  
P. R. Howell
Keyword(s):  
Room Temperature ◽  
Transformation Products ◽  
Accurate Description ◽  
Granular Bainite ◽  
Preliminary Results ◽  
The Past ◽  
Light Micrograph ◽  
Multiphase Reaction ◽  
Detailed Nature

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.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Molecular force field evaluation by empirical constraints

1976 ◽  
Vol 73 ◽  
pp. 1051-1057
Author(s):  
Sadao Isotani ◽  
Alain J.-P. Alix
Keyword(s):  
Force Field ◽  
Field Evaluation ◽  
Molecular Force ◽  
Molecular Force Field

Willughby's Buzzard: names and misnomers of the European Honey-buzzard (Pernis apivorus)

2018 ◽  
Vol 45 (1) ◽  
pp. 80-91 ◽  
Author(s):  
T. R. Birkhead ◽  
I. Charmantier ◽  
P. J. Smith ◽  
R. Montgomerie
Keyword(s):  
Accurate Description ◽  
Separate Species ◽  
Common Buzzard ◽  
Buteo Buteo ◽  
John Ray ◽  
The Common ◽  
Francis Willughby

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.

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

Sign in / Sign up

Export Citation Format

Share Document