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Research article

First published 2020-3

The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package

Xinming Qin, Honghui Shang, Lei Xu [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2003-8

P—N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations

M. Bolboaca, T. Stey, A. Murso [...]

Applied Spectroscopy

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Research article

First published 2004-8

Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase

C. Diedrich, S. Causemann, S. Grimme

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2009-4

Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations

Mariam R. Abdallah, Muhammad A. Hasan, Mohamed I. Zaki

Adsorption Science & Technology

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Research article

First published 2017-12

Thermal Decomposition of Hydroxylamine Nitrate Studied by Differential Scanning Calorimetry Analysis and Density Functional Theory Calculations

Jianguo Liu, Zhentao An, Qian Zhang [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2016-9-15

A density functional calculation on W doped N n (n = 1–9) clusters

Run-Ning Zhao, Zi-Chen Lu

Main Group Chemistry

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Research article

First published 2002-8

Calculation of the Resonance Raman Intensities of Nickel bis-Dimethylglyoxime by means of Density Functional Theory and the Transform Theory

Maria-Andrea Mroginski, Franz Mark, Peter Hildebrandt

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2011-9

Assessment of long-range corrected density functionals for dipole polarizability calculations of MX (M = Y-Cd;X = F,Cl,Br,and I) molecules

Afshan Mohajeri, Mojtaba Alipour

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2013-5

Interaction of Melamine Molecules with Silver Nanoparticles Explored by Surface-Enhanced Raman Scattering and Density Functional Theory Calculations

Xue Chen, Yongjun Hu, Jiao Gao [...]

Applied Spectroscopy

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Research article

First published 2006-2

Vibrational Spectroscopic Studies and Density Functional Theory Calculations of Speciation in the CO 2 —Water System

Wolfram W. Rudolph, Dieter Fischer, Gert Irmer

Applied Spectroscopy

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