Medium-range structure of vitreousSiO2obtained through first-principles investigation of vibrational spectra

Luigi Giacomazzi; P. Umari; Alfredo Pasquarello

doi:10.1103/physrevb.79.064202

Medium-range structure of vitreousSiO2obtained through first-principles investigation of vibrational spectra

Physical Review B ◽

10.1103/physrevb.79.064202 ◽

2009 ◽

Vol 79 (6) ◽

Cited By ~ 45

Author(s):

Luigi Giacomazzi ◽

P. Umari ◽

Alfredo Pasquarello

Keyword(s):

Vibrational Spectra ◽

First Principles ◽

Medium Range

Download Full-text

Medium-Range Structural Properties of Vitreous Germania Obtained through First-Principles Analysis of Vibrational Spectra

Physical Review Letters ◽

10.1103/physrevlett.95.075505 ◽

2005 ◽

Vol 95 (7) ◽

Cited By ~ 48

Author(s):

Luigi Giacomazzi ◽

P. Umari ◽

Alfredo Pasquarello

Keyword(s):

Structural Properties ◽

Vibrational Spectra ◽

First Principles ◽

Medium Range

Download Full-text

Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra

10.1063/1.4771854 ◽

2012 ◽

Author(s):

Luigi Giacomazzi ◽

Alfredo Pasquarello

Keyword(s):

Raman Spectra ◽

First Principles ◽

Medium Range ◽

Tetrahedrally Bonded

Download Full-text

Strain-dependent vibrational spectra and elastic modulus of poly(p-phenylene terephtalamide) from first-principles calculations

Polymer ◽

10.1016/j.polymer.2017.03.073 ◽

2017 ◽

Vol 116 ◽

pp. 133-142 ◽

Cited By ~ 2

Author(s):

Lorenzo Avanzini ◽

Luigi Brambilla ◽

Claudia Marano ◽

Alberto Milani

Keyword(s):

Elastic Modulus ◽

Vibrational Spectra ◽

First Principles ◽

First Principles Calculations ◽

Strain Dependent

Download Full-text

First-principles study of the phonon vibrational spectra and thermal properties of hexagonal MoS2

Solid State Sciences ◽

10.1016/j.solidstatesciences.2014.12.004 ◽

2015 ◽

Vol 40 ◽

pp. 1-6 ◽

Cited By ~ 10

Author(s):

Jiaonan Yuan ◽

Zhenlong Lv ◽

Qing Lu ◽

Yan Cheng ◽

Xiangrong Chen ◽

...

Keyword(s):

Thermal Properties ◽

Vibrational Spectra ◽

First Principles ◽

First Principles Study

Download Full-text

First-principles computation of the anharmonic vibrational spectra of sulfuryl halides SO2X2 (X=F, Cl, Br)

Chemical Physics ◽

10.1016/j.chemphys.2005.10.033 ◽

2006 ◽

Vol 324 (2-3) ◽

pp. 359-366 ◽

Cited By ~ 6

Author(s):

Andrzej T. Kowal

Keyword(s):

Vibrational Spectra ◽

First Principles

Download Full-text

First principles and DFT supported investigations on vibrational spectra and electronic structure of 2-((phenylamino)methyl)isoindoline-1,3-dione – An antioxidant active Mannich base

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.08.101 ◽

2015 ◽

Vol 137 ◽

pp. 962-978 ◽

Cited By ~ 7

Author(s):

Maria susai Boobalan ◽

M. Amaladasan ◽

S. Ramalingam ◽

D. Tamilvendan ◽

G. Venkatesa Prabhu ◽

...

Keyword(s):

Electronic Structure ◽

Vibrational Spectra ◽

First Principles ◽

Mannich Base

Download Full-text

Structure, energetics, and vibrational spectra of perylene adsorbed on Si(001): First-principles calculations compared with STM and HREELS

Physical Review B ◽

10.1103/physrevb.74.115402 ◽

2006 ◽

Vol 74 (11) ◽

Cited By ~ 11

Author(s):

M. Preuss ◽

R. Miotto ◽

F. Bechstedt ◽

T. Rada ◽

N. V. Richardson ◽

...

Keyword(s):

Vibrational Spectra ◽

First Principles ◽

First Principles Calculations

Download Full-text

Impact of Small Adsorbates in the Vibrational Spectra of Mg- and Zn-MOF-74 Revealed by First-Principles Calculations

ACS Applied Materials & Interfaces ◽

10.1021/acsami.0c16629 ◽

2020 ◽

Vol 12 (49) ◽

pp. 54980-54990

Author(s):

Carlos Romero-Muñiz ◽

José María Gavira-Vallejo ◽

Patrick J. Merkling ◽

Sofía Calero

Keyword(s):

Vibrational Spectra ◽

First Principles ◽

First Principles Calculations

Download Full-text

A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b06809 ◽

2017 ◽

Vol 121 (38) ◽

pp. 9032-9044 ◽

Cited By ~ 19

Author(s):

Sushma Yadav ◽

Ashu Choudhary ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Vibrational Spectra ◽

First Principles ◽

Shell Structure ◽

Solvation Shell ◽

Nitrate Ion ◽

First Principles Molecular Dynamics

Download Full-text

Structure and vibrational spectra of small water clusters from first principles simulations

The Journal of Chemical Physics ◽

10.1063/1.3462278 ◽

2010 ◽

Vol 133 (1) ◽

pp. 014302 ◽

Cited By ~ 35

Author(s):

Dongdong Kang ◽

Jiayu Dai ◽

Yong Hou ◽

Jianmin Yuan

Keyword(s):

Vibrational Spectra ◽

First Principles ◽

Water Clusters ◽

Small Water

Download Full-text