نتایج جستجو برای: bond creation

تعداد نتایج: 198445  

2012
Junghyun Ahn Stéphane Gobron David Garcia Quentin Silvestre Daniel Thalmann Ronan Boulic

This paper proposes a new emotional model for Virtual Humans (VHs) in a conversational environment. As a part of a multi-users emotional 3D-chatting system, this paper focus on how to formulate and visualize the flow of emotional state defined by the Valence-ArousalDominance (VAD) parameters. From this flow of emotion over time, we successfully visualized the change of VHs’ emotional state thro...

2010
Lawrence Hilliard Lawrence Campbell Steven Graham Michael Foody Dan Klitsner Agnes Conaty

In this paper Decision-making Orbital Health! (DOH!) will be described as a game derived from the basic functions necessary for BopIt! , a familiar game. that will ask the educational audience to respond to changing commands to Bop It!, Twist It!, and Squeeze It! The success of the new version of the game, will be that the Earth will be making these commands from Dynamic Planet, and the crowd a...

Journal: :Proteins 2016
Bradley J Hintze Steven M Lewis Jane S Richardson David C Richardson

Here we describe the updated MolProbity rotamer-library distributions derived from an order-of-magnitude larger and more stringently quality-filtered dataset of about 8000 (vs. 500) protein chains, and we explain the resulting changes and improvements to model validation as seen by users. To include only side-chains with satisfactory justification for their given conformation, we added residue-...

2004
Faming Gao

Hardness is too complex to be described by first principles. Based on the dielectric chemical bond theory, a semiempirical approach for the evaluation of the hardness of ionic oxide crystals has been proposed. It was applied to predict the hardness of complex crystals such as the optical crystals yttrium aluminum garnet, the LaMgAl11O19 aluminates, and the high-Tc superconductor YBa2Cu3O7. The ...

1999
Dominic R. Alfonso Chakram S. Jayanthi Efthimios Kaxiras

The interplay of local energetics, local electron occupancies, and local density of states is the key to the understanding of chemical reactivity. We define local measures, within a nonorthogonal tight-binding scheme, which clearly and unambiguously determine these local properties for an aggregate of atoms, such as a solid or a cluster. Using these measures, we identify the electronic level me...

2015
Xinhua Xie Erik Lötstedt Stefan Roither Markus Schöffler Daniil Kartashov Katsumi Midorikawa Andrius Baltuška Kaoru Yamanouchi Markus Kitzler

Control over the breakage of a certain chemical bond in a molecule by an ultrashort laser pulse has been considered for decades. With the availability of intense non-resonant laser fields it became possible to pre-determine femtosecond to picosecond molecular bond breakage dynamics by controlled distortions of the electronic molecular system on sub-femtosecond time scales using field-sensitive ...

Journal: :LLC 2011
Weijia Xu Maria Esteva

We present research showing the possibility of finding stories in a digital text archive through computational methods. Referring to the concept of "archival bond", we define stories as formed by documents that relate to a target activity. We developed a method called paragraph alignment to find such documents and an interactive visualization to discover connected stories in context with proven...

Journal: :Physical chemistry chemical physics : PCCP 2011
Min Wang Chang Ming Li

The magnetic properties of proposed all-carbon graphene-fullerene nanobuds have been investigated through spin-polarized density functional theory. Four structures (A, B, C and D) are proposed in terms of the geometry, and analysis of the formation of new chemical bonds in the nanobuds is conducted. Cases A and B possess magnetic moments of nearly 6 μ(B), originating from unpaired spins due to ...

2009
Vlsdislav Konovalov

The viewing of this problem is the key moment in the theory of a chemical bond. I convert attention of the reader that the material enunciated in this chapter, completely is property of new physics (chemistry). The official science in the theory of a chemical bond prolongs to be carried with electronic "clouds", however, terming them already by "orbitals". The interaction of atoms is explained ...

2003
Nekane Basabe Darío Paez José Valencia Bernard Rimé José L. González

correlated self-ratings of emotion with the nations’ socio-economic and cultural characteristics. In spite of the complexities and difficulties involved in differentiating culture from social structure, we will try to test the competing effects of social structure (i.e. socio-economic development) and culture (i.e. value’s syndrome) on emotional experience. The value of predicting cross-nationa...

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