نتایج جستجو برای: electronic effects
تعداد نتایج: 1746291 فیلتر نتایج به سال:
OBJECTIVE To obtain insight into the effects of electronic communication on GPs by studying those publications in literature describing the effects of structured electronic clinical communication in general practice. METHODS We retrieved all publications in the English language indexed in MEDLINE under the MESH term 'Computer Communication Networks' AND having either 'family practice' or 'pri...
This article gives an overview of recently published literature on the factors that govern SN2 reactivity. By comparing reactivity in solution with that in the isolated gas phase, it has become possible to dissect the contribution of the solvent from that of the intrinsic molecular properties. This has proven to be an extremely important and fruitful step forward in obtaining key knowledge not ...
Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by the time-independent Schrödinger equation within the Born-Oppenheimer approximation and to find ways to tackle instead the full time-dependent ...
The hybrid density functional theory (B3LYP) and ab initio molecular orbital (HF) based methods and Natural Bond Orbital (NBO) interpretation were used to analyze the conformational behaviors of 2,5,5-trimethyl-1,3,2-dioxaphosphinane 2-selenide (compound 1), 2,5,5-trimethyl-1,3,2-dithiaphosphinane 2-selenide (compound 2) and 2,5,5-trimethyl-1,3,2-diselena phosp...
Using a combination of electronic-structure and many-body calculations, we investigate correlations effects in the halfmetallic ferromagnet NiMnSb. A realistic many-body Hamiltonian, containing only Mn-d orbitals shows the importance of non-quasiparticle states just above the Fermi level. Our results suggest that for a better description of low energy states around Fermi level, Ni-d orbitals s...
: 1h nmr spectra of a series of enaminones r-co-ch=c(nhch2ph)-r [1, r=ch3; 2, r=c6h5; 3, r=cf3; 4, r=ch2ch2ch2; 5, r=ch2c(ch3)2ch2], were obtained in the presence of trifluoroacetic acid in cdcl3 or dmso-d6 at 28 °c. steric, solvent, electronic and hydrogen bonding effects on the rates of acid-catalyzed nh proton exchanges were investigated. rate constants were calculated by 1h nmr line shape ...
abstract nowadaysphotovoltaic solar cells (pvs) areacknowledged the fastest growing energy technology in the word, however, they only account for only fraction of current global renewable energy capacity. it isrecognized that this incomplete market penetration has been largely a result of the technology’sexcessive cost. so researchers are trying to find innovative, economic way with theaim of ...
Objective: Trauma is a major health problem worldwide regardless of regional socioeconomic and healthcare status. As a leading cause of death, trauma results in severe socioeconomic damages, which could be highly prevented by optimal care. As nurses are the major professional groups involved in patient care, improvement of their knowledge and practical skill leads to more quali...
the internet has transformed the manner of conducting commercial transactions and has created regulatory gaps. these regulatory gaps may impact the effective development of electronic commerce. attempts are being made to regulate electronic contracts both at the national and international level. the present research analyses these attempts, in particular the electronic transaction legislation o...
Electronic processes at organic:organic interfaces: Insight from modeling and implications for opto-electronic devices Interfacial effects play a key role in the electronic and optical processes taking place in opto-electronic devices. Here, we review recent modeling works dealing with the study of the local geometric and electronic structures at organic:organic interfaces and how such interfac...
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