Catalyic conversion of hydrocarbons in zeolites from first principles

The application of the density functional techniques to processes of the conversion of hydrocarbons in zeolites has been reviewed. The conversion of hydrocarbons over zeolites is an important industrial process. The microscopic steps of the conversion, however, are still not satisfactorily understood. In order to examine reaction pathways, both static and molecular dynamics density functional theory (DFT) calculations have been performed. Simulated structural and spectral properties compare reasonably with experimental data. Comparison of energies of physisorption and chemisorption indicates possible reaction channel of the conversion through the chemisorption at the specific O-sites of the zeolite.

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Study of Ligand–Protein Interactions by Means of Density Functional Theory and First-Principles Molecular Dynamics

Protein-Ligand Interactions ◽

10.1385/1-59259-912-5:517 ◽

2005 ◽

pp. 517-554

Author(s):

Carme Rovira

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Protein Interactions ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

First Principles Molecular Dynamics

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FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS USING DENSITY-FUNCTIONAL THEORY

Reviews of Modern Quantum Chemistry ◽

10.1142/9789812775702_0056 ◽

2002 ◽

pp. 1684-1734 ◽

Cited By ~ 4

Author(s):

Marat Valiev ◽

Eric J. Bylaska ◽

A. Gramada ◽

John H. Weare

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00412e ◽

2017 ◽

Vol 19 (15) ◽

pp. 9912-9922 ◽

Cited By ~ 12

Author(s):

Sohag Biswas ◽

Bhabani S. Mallik

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Spectral Analysis ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

Amine Group ◽

Ambient Conditions ◽

Functional Theory ◽

Fluctuation Dynamics

The fluctuation dynamics of amine stretching frequencies, hydrogen bonds, dangling N–D bonds, and the orientation profile of the amine group of methylamine (MA) were investigated under ambient conditions by means of dispersion-corrected density functional theory-based first principles molecular dynamics (FPMD) simulations.

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First Principles Studies on Structural, Electronic and Optical Properties of SnO2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.900.203 ◽

2014 ◽

Vol 900 ◽

pp. 203-208 ◽

Cited By ~ 1

Author(s):

Ting Ting Shao ◽

Fu Chun Zhang ◽

Wei Hu Zhang

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Optical Properties ◽

Plane Wave ◽

Qualitative Analysis ◽

First Principles ◽

Density Functional ◽

Density Of State ◽

Functional Theory ◽

Electronic And Optical Properties

The structural, electronic, and optical properties of rutile-type SnO2 are studied by plane-wave pseudopotential density functional theory (DFT) with GGA, LDA, B3LYP and PBE0 respectively. The computing results show that the band gap getting from PBE0 and B3LYP is much more consistent with the available experimental data than that from GGA and LDA, no matter what the latter use ultra-soft pseudopotential or norm conserving pseudopotential. However, the density of state, real part and imaginary part of dielectric function calculating from every type is basically similar in qualitative analysis.

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Hydration Structure of Pb(II) from Density Functional Theory Studies and First-Principles Molecular Dynamics

Acta Chimica Sinica ◽

10.6023/a13040368 ◽

2013 ◽

Vol 71 (09) ◽

pp. 20130914 ◽

Cited By ~ 1

Author(s):

Juan Wang ◽

Shuwei Xia ◽

Liangmin Yu

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Hydration Structure ◽

First Principles Molecular Dynamics

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First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach

The Physics of Metals and Metallography ◽

10.1134/s0031918x13130012 ◽

2013 ◽

Vol 114 (13) ◽

pp. 1087-1122 ◽

Cited By ~ 9

Author(s):

V. I. Anisimov ◽

V. V. Dremov ◽

M. A. Korotin ◽

G. N. Rykovanov ◽

V. V. Ustinov

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Radiation Defects ◽

Functional Theory ◽

The Density Functional Theory

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Calculation Of Positron Characteristics In Silicon Carbide

MRS Proceedings ◽

10.1557/proc-640-h5.25 ◽

2000 ◽

Vol 640 ◽

Cited By ~ 1

Author(s):

Bernardo Barbiellini ◽

Jan Kuriplach ◽

Wolfgang Anwand ◽

Gerhard Brauer

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Silicon Carbide ◽

Point Defect ◽

First Principles ◽

Crucial Role ◽

Density Functional ◽

Functional Theory ◽

Defect Identification ◽

Core Electrons

ABSTRACTPositron affinity calculations performed by a first-principles approach based on density functional theory reveal, contrary to many other semiconductors, that free positrons and positronium atoms can escape from SiC. It is found that the treatment of the electronpositron interaction plays a crucial role when calculating the annihilation characteristics. These characteristics originating from both valence and core electrons, combined with the corresponding measurements, yield a very useful tool for surface studies and point defect identification in the bulk. Calculations will be compared with available experimental data.

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C2N: an excellent two-dimensional monolayer membrane for He separation

Journal of Materials Chemistry A ◽

10.1039/c5ta05700k ◽

2015 ◽

Vol 3 (42) ◽

pp. 21351-21356 ◽

Cited By ~ 93

Author(s):

Lei Zhu ◽

Qingzhong Xue ◽

Xiaofang Li ◽

Tiantian Wu ◽

Yakang Jin ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Md Simulations ◽

Separation Performance ◽

Two Dimensional ◽

Functional Theory

Using the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations, we investigate the He separation performance of a porous C2N monolayer synthesized recently.

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Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Journal of Materials Chemistry A ◽

10.1039/c8ta02627k ◽

2018 ◽

Vol 6 (23) ◽

pp. 11022-11036 ◽

Cited By ~ 55

Author(s):

Bohayra Mortazavi ◽

Masoud Shahrokhi ◽

Xiaoying Zhuang ◽

Timon Rabczuk

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Single Layer ◽

Functional Theory ◽

Ion Storage ◽

Ca Ions ◽

Dynamics Simulations

We conducted density functional theory and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer boron–graphdiyne, a novel synthesized 2D material. Our first-principles results reveal the outstanding prospect of boron–graphdiyne as an anode material with ultrahigh charge capacities for Li, Na and Ca ions storage.

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