نتایج جستجو برای: closed shell

تعداد نتایج: 172499  

Journal: :The Journal of Chemical Physics 2010

Journal: :The Journal of Chemical Physics 1998

1995
Alexander Belopolsky

We derive an explicit formula for the evaluation of the classical closed string action for any off-shell string field, and for the calculation of arbitrary off-shell amplitudes. The formulae require a parametrization, in terms of some moduli space coordinates, of the family of local coordinates needed to insert the off-shell states on Riemann surfaces. We discuss in detail the evaluation of the...

2007
Nuri F. Ince Fikri Goksu Ahmed H. Tewfik Ibrahim Onaran Enis Cetin

Due to low consumer acceptance and possibility of having immature kernels, closed-shell pistachio nuts have to be separated from open-shell pistachio nuts. The feasibility of a system using non-contact impact acoustics as a means for classifying closed-shell nuts from open-shell nuts has already been shown with better discrimination performance than a mechanical system. The accuracy of an impac...

Journal: :Biology letters 2016
Barna Páll-Gergely Fred Naggs Takahiro Asami

The operculum of terrestrial snails tightly seals the shell aperture providing protection from predators and body-water loss. To allow respiration with a closed operculum, operculate land snails repeatedly evolved shell devices such as tubes or channels that open to the air. In all Asian members of the Alycaeidae, an externally closed tube lies along the suture behind the aperture that possesse...

2002
Emily A. Jarvis Emily A. Carter

We demonstrate markedly enhanced adhesion between oxide ceramics and conducting metals via promoting open-shell electronic structure at the interface, by using a more covalent oxide or doping with early transition metals. Open-shell character suppresses closed-shell repulsions and permits local covalent and/or donoracceptor bonding, even in the absence of a conventional reaction layer. The dram...

2013
Takashi Kubo Mitsuya Aoba Akihiro Shimizu Yasukazu Hirao Kozo Matsumoto Hiroyuki Kurata Masayoshi Nakano

We have studied the properties of singlet open-shell molecules that are designed, synthesized, and isolated by us. The molecules contain p-quinodimethane or cumulene structures in the middle of their skeletons, and also equip spindelocalizing moieties, phenalenyl, in the both ends for thermodynamic stabilization. Crystal structures and electronic spectra revealed that these conjugated Kekulé mo...

Journal: :Earthline Journal of Chemical Sciences 2023

Phellandrenes are naturally occurring cyclic dienes belonging to monoterpene class and have many medicinal applications. In the present study, some resonance stabilized radicals from α- β-phellandrene also closed shell structures those been investigated within constraints of density functional theory basis set employed. For structure optimizations closed-shell open-shell structures, B3LYP/6-311...

Journal: :Journal of chemical theory and computation 2010
Spencer R Pruitt Dmitri G Fedorov Kazuo Kitaura Mark S Gordon

Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demons...

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