نتایج جستجو برای: nbo analysis nano physicalparameters

تعداد نتایج: 2868720  

Journal: :Nanoscale 2017
Xianhu Liu Weihua Ding Yishi Wu Chenghui Zeng Zhixun Luo Hongbing Fu

We report the synthesis of penicillamine-protected Ag20 nanoclusters (NCs), with properties of high monodispersity, red fluorescence and water solubility. Full characterization of the Ag20 NCs is addressed, along with first-principles optimization calculations, revealing the chemical composition and structure of the as-prepared Ag NCs within a molecular formula [Ag20(DPA)18-H]-. Moreover, natur...

In this research, we report the results of DFT calculations using xc-hybrid functional, B3LYP and employ NBO interpretation to investigate the stereoelectronic effects. Electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. Factors determining the thermodynamically stable molecular struct...

Journal: :Journal of the American Chemical Society 2001
D A Judd J H Nettles N Nevins J P Snyder D C Liotta J Tang J Ermolieff R F Schinazi C L Hill

Nb-containing polyoxometalates (POMs) of the Wells-Dawson class inhibit HIV-1 protease (HIV-1P) by a new mode based on kinetics, binding, and molecular modeling studies. Reaction of alpha(1)-K(9)Li[P(2)W(17)O(61)] or alpha(2)-K(10)[P(2)W(17)O(61)] with aqueous H(2)O(2) solutions of K(7)H[Nb(6)O(19)] followed by treatment with HCl and KCl and then crystallization affords the complexes alpha(1)-K...

Journal: :Undersea & hyperbaric medicine : journal of the Undersea and Hyperbaric Medical Society, Inc 2004
J Freiberger K Coulombe H Suliman M Carraway C Piantadosi

The brain's anti-oxidant response to highly elevated oxygen (O2) partial pressures is poorly understood. In this study we hypothesized that hyperbaric O2 (HBO2) would stimulate superoxide dismutase (SOD) transcription in the oxidative stress-sensitive rat hippocampus and measured the time course and extent of the changes in hippocampal mRNA for all three SOD isoforms and total SOD enzyme activi...

2012
Yoshihiro Takahashi Kensaku Nakamura Minoru Osada Takumi Fujiwara

Inelastic light scattering has been utilized for examining the structure of glass and its relaxation. However, the quasi-elastic-light-scattering (QLS) phenomenon has not been addressed in much detail. In this study, we observed pronounced QLS-intensity variations in two temperature domains-supercooled liquid (SCL) state (α-relaxation regime) and below the glass-transition temperature (β-relaxa...

Journal: :Journal of energy and power technology 2021

In this review, various studies on the Li depth profiles of metal/electrolyte/metal capacitors and batteries Au/LCO/LATP/Pt, LCO/LiPON/Si, LMO/LiPON/NbO with different metal electrodes at both sides (by bias; LCO =LiCoO2, LATP =Li3.1Al0.86Ti1.14Ge1.27P1.73O12, LMO =LiMn2O4, NbO = Nb2O5) using in-situ reflection ERD (ERD) technique 9MeV O+4 ion beam transmission (TERD) 5MeV He+2 beam, respective...

Journal: :International Journal of Advanced Scientific Technologies in Engineering and Management Sciences 2017

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه یزد - دانشکده علوم پایه 1393

روش های معمول برای تهیه بنزوتیازول ها شامل تراکم 2-آمینوتیوفنول با کربوکسیلیک اسید ها، آلدهید ها و هم¬چنین ارتواسترها می باشد. در این کار، کاتالیست nano- γ-al2o3/bf3-n به عنوان کاتالیست اسید جامد تهیه شده است. برای تایید ساختار nano- γ-al2o3 و nano- γ-al2o3/bf3-n طیف مادون قرمز و پراش پرتو xگرفته شده است. مشتقهای بنزوتیازول از طریق تراکم آلدهید ها با 2-آمینوتیوفنول با استفاده از nano- γ-al2o...

Journal: :The journal of physical chemistry. A 2008
S Jarmelo I D Reva L Lapinski M J Nowak R Fausto

The structure of diglycolic anhydride (1,4-dioxane-2,6-dione; DGAn) isolated in a low-temperature argon matrix at 10 K was studied by means of FTIR spectroscopy. Interpretation of the experimental vibrational spectrum was assisted by theoretical calculations at the DFT(B3LYP)/aug-cc-pVTZ level. The optimized structure of the isolated DGAn molecule adopts an envelope conformation, which was foun...

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