نتایج جستجو برای: nics

تعداد نتایج: 516  

Journal: :Journal of Chemical Physics 2021

We report on the construction and application of a new bond-current additivity scheme for polybenzenoid hydrocarbons. The method is based identification smaller substructures contained in system, up to tricyclic subunits. Thus, it enables prediction any cata-condensed unbranched hydrocarbon, using library consisting only four building blocks. predicted bond-currents can then be used generate Nu...

Journal: :IJTM 2002
Rajneesh Narula Bert M. Sadowski

This paper examines the trends in strategic technology partnering (STP) by firms from developing countries over the period 1980-94. The evidence shows that a small group of countries, namely the Asian NICs and Eastern Europe dominate STP activity. We also examine differences in organisational modes and how these have evolved over time, suggesting an increasing similarity between the NICs and Tr...

Journal: :Dalton transactions 2015
J Oscar C Jimenez-Halla Eduard Matito Miquel Solà Holger Braunschweig Christian Hörl Ivo Krummenacher Johannes Wahler

In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level of theory. Both indices corroborate the notion that neutral borole compounds are antiaromatic a...

Journal: :Faraday discussions 2007
Patrick Bultinck

A large number of local aromaticity indices for the benzenoid rings in polyaromatic hydrocarbons is computed. The results are interpreted, supporting Clar's hypothesis, and mutual correlations are investigated. It is shown that there are good correlations between all indices that strictly allow comparing benzenoid character. Poor correlations are found with NICS. A rationale is offered, yieldin...

Journal: :The journal of physical chemistry. A 2005
Robert Ponec Patrick Bultinck Ana Gallegos Saliner

This study reports the use of multicenter bond indices as a new tool for the quantitative characterization of homoaromaticity. The approach was applied to the series bicyclic systems whose homoaromaticity was recently discussed in terms of traditional aromaticity index, namely, NICS. In this study we found that the multicenter bond indices are indeed able to quantify the degree of homoaromatici...

2013
Pravin Shinde Antoine Kaufmann Timothy Roscoe Stefan Kaestle

Operating systems fail both to efficiently exploit, and to effectively manage, the considerable hardware resources of modern network interface controllers. We survey the kinds of hardware facilities available and their applicability, and then investigate (and critique) the reasons why OS designers eschew core support for such features. We then describe Dragonet, a new network stack design based...

Journal: :World journal of applied economics 2022

In many newly industrializing countries (NICs), increased international trade activities are often triggered by several advancements, including attracting foreign direct investment (FDI), financial development, and technological changes. Recently, abundant diversified renewable energy sources used in production have also started to take their place among these advancements. Although the relatio...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه کاشان - دانشکده شیمی 1391

در این پژوهش، اثر عامل دار کردن فولرین ها در آروماتیسیته ی مولکولهای c60 تا c 20 بررسی شد. با بررسی نتایج حاصل از محاسبات مشخص شد که یک رابطه ی کلی بین ساختار، انرژی و داده های ترموشمی این مولکول ها وجود دارد، همچنین نحوه ی قرارگیری پنج ضلعی ها و شش ضلعی ها اثر مستقیم روی مقدار nics فولرین مربوطه دارد، چنانچه هر چه توزیع حلقه های شش ضلعی بین 12 پنج ضلعی بیشتر و یکنواخت تر باشد، nics منفی تر و د...

Journal: :Energy 2021

This article investigates the impact of export product diversification, extensive margin and intensive on emerging economies energy demand covering period from 1971 to 2014. The study contributes economics by unveiling interaction between diversification 10 newly industries countries (NICs). Owing growth prospect trade volume these nations, it is necessary assess various facades demand. In this...

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