نتایج جستجو برای: dft quantum mechanical computations

تعداد نتایج: 571676  

Journal: :iranian journal of pharmaceutical research 0
farhad ahmadi anano drug delivery research center, faculty of pharmacy, kermanshah universityof medical sciences, kermanshah, iran. bpharmaceutical chemistry department, faculty of pharmacy, kermanshah university of medical science, kermanshah, iran.islamic republic of iran ehsan karamian bpharmaceutical chemistry department, faculty of pharmacy, kermanshah university of medical science, kermanshah, iran.

a molecular imprinted polymer (mip) was computationally designed and synthesized for the selective extraction of metaproterenol (mtp), from human plasma. in this regards semi empirical mp3 and mechanical quantum (dft) calculations were used to find a suitable functional monomers. on the basis of computational and experimental results, acrylic acid (aa) and dmso:meoh (90:10 %v/v) were found to b...

2004

The standard method for spectrum analysis in digital signal processing (DSP) is the discrete Fourier transform (DFT), typically implemented using a fast Fourier transform (FFT) algorithm. However, there are applications that require spectrum analysis only over a subset of the N center frequencies of an N-point DFT. A popular, as well as efficient, technique for computing sparse DFT results is t...

Journal: :J. Quantum Information Science 2011
Rifaat Hilal M. F. Shibl Moteaa El-Deftar

DFT quantum chemical computations have been carried out at the B3LYP/6-31G(d) level. Full geometry optimization has been performed and equilibrium geometries for a new series of phenyl thiazoles have been located. Ground state electronic properties, charge density distributions, dipole moments and its components have been calculated and reported. Effect of substituents on the geometry and on th...

Amin Ebadi Gholam Hossein Shafiee Seyed Abdolreza Sadjadi

DFT and QTAIM computations have been performed on numbers of pure nitrogen cluster speciesi.e. Nn (n = 4, 6) for investigating the structure and bonding. This study is critical since thesemolecules have been nominated as the good synthetic targets of High Energy Materials (HEM).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. Thislatter concept was searche...

Journal: :Journal of Chemical Physics 2021

Progress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes electrolytes. The rational development of can benefit from the atomistic understanding materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, are typical...

2009
Sara Felloni Giuliano Strini

We explore entanglement in composite quantum systems and how its peculiar properties are exploited in quantum information and communication protocols by means of Diagrams of States, a novel method to graphically represent and analyze how quantum information is elaborated during computations performed by quantum circuits. We present quantum diagrams of states for Bell states generation, measurem...

Journal: :Chemphyschem : a European journal of chemical physics and physical chemistry 2012
Jana Hudecová Jan Horníček Miloš Buděšínský Jaroslav Šebestík Martin Šafařík Ge Zhang Timothy A Keiderling Petr Bouř

The tryptophan (Trp) aromatic residue in chiral matrices often exhibits a large optical activity and thus provides valuable structural information. However, it can also obscure spectral contributions from other peptide parts. To better understand the induced chirality, electronic circular dichroism (ECD), vibrational circular dichroism (VCD), and Raman optical activity (ROA) spectra of Trp-cont...

In the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of NH-acid, such as 5-aminoindazole 3 were investigated theoretically. Quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. The first step of ...

2006
Aiichiro Nakano Rajiv K. Kalia Ken-ichi Nomura Ashish Sharma Priya Vashishta Fuyuki Shimojo Adri C.T. van Duin William A. Goddard Rupak Biswas Deepak Srivastava

To enable large-scale atomistic simulations of material processes involving chemical reactions, we have designed linear-scaling molecular dynamics (MD) algorithms based on an embedded divide-and-conquer (EDC) framework: first principles-based fast reactive forcefield (F-ReaxFF) MD; and quantum-mechanical MD in the framework of the density functional theory (DFT) on adaptive multigrids. To map t...

Journal: :CoRR 2004
Marie Lalire Philippe Jorrand

Full formal descriptions of algorithms making use of quantum principles must take into account both quantum and classical computing components and assemble them so that they communicate and cooperate. Moreover, to model concurrent and distributed quantum computations, as well as quantum communication protocols, quantum to quantum communications which move qubits physically from one place to ano...

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