Equation of state and pressure-induced structural changes in mirabilite (Na2SO4·10H2O) determined from ab initio density functional theory calculations

Physics and Chemistry of Minerals ◽

10.1007/s00269-009-0331-1 ◽

2009 ◽

Vol 37 (5) ◽

pp. 265-282 ◽

Author(s):

Helen E. A. Brand ◽

A. Dominic Fortes ◽

Ian G. Wood ◽

Lidunka Vočadlo

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Ab Initio ◽

Density Functional ◽

Structural Changes ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

The Journal of Physical Chemistry A ◽

10.1021/jp021731j ◽

2003 ◽

Vol 107 (11) ◽

pp. 1811-1818 ◽

Author(s):

M. Bolboaca ◽

T. Iliescu ◽

Cs. Paizs ◽

F. D. Irimie ◽

W. Kiefer

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Surface Enhanced Raman Spectroscopy ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman

Download Full-text

Two-dimensional Dirac fermions on oxidized black phosphorus

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04372a ◽

2019 ◽

Vol 21 (43) ◽

pp. 24206-24211

Author(s):

Seoung-Hun Kang ◽

Jejune Park ◽

Sungjong Woo ◽

Young-Kyun Kwon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Black Phosphorus ◽

Inversion Symmetry ◽

Dirac Fermions ◽

Two Dimensional ◽

Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

Download Full-text

Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽

10.1039/d0ra07633c ◽

2020 ◽

Vol 10 (61) ◽

pp. 37142-37152

Author(s):

Yi X. Wang ◽

Ying Y. Liu ◽

Zheng X. Yan ◽

W. Liu ◽

Jian B. Gu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Crystal Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Ab Initio Study ◽

Ambient Conditions ◽

Functional Theory ◽

Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

Download Full-text

Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

Download Full-text

Theoretical molecular structures for partially bonded complexes of trimethylamine with SO2 and SO3: ab initio and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00262-2 ◽

2002 ◽

Vol 594 (3) ◽

pp. 147-156 ◽

Author(s):

Jaebum Choo ◽

Sunghwan Kim ◽

Younghi Kwon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Structures ◽

Functional Theory ◽

Bonded Complexes

Download Full-text

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.09.002 ◽

2010 ◽

Vol 77 (5) ◽

pp. 1099-1107 ◽

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Download Full-text

Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.048 ◽

2012 ◽

Vol 94 ◽

pp. 152-163 ◽

Author(s):

Amanda P. Neves ◽

Maria D. Vargas ◽

Claudio A. Téllez Soto ◽

Joanna M. Ramos ◽

Lorenzo do C. Visentin ◽

...

Keyword(s):

Density Functional Theory ◽

Single Crystal ◽

Ab Initio ◽

Density Functional ◽

Mannich Base ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Download Full-text

N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

Download Full-text

Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Download Full-text

A Model Study of the Enzyme-Catalyzed Cytosine Methylation Using ab Initio Quantum Mechanical and Density Functional Theory Calculations: pKaof the Cytosine N3 in the Intermediates and Transition States of the Reaction

Journal of the American Chemical Society ◽

10.1021/ja981405a ◽

1998 ◽

Vol 120 (49) ◽

pp. 12895-12902 ◽

Author(s):

Mikael Peräkylä

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Cytosine Methylation ◽

Transition States ◽

Density Functional Theory Calculations ◽

Quantum Mechanical ◽

Functional Theory ◽

Download Full-text