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

Andrzej T. Kowal

doi:10.1016/j.chemphys.2005.10.033

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

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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

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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

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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

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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

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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

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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

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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

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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

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Vibrational spectra and first principles calculation of BaBPO5 crystal

Acta Physica Sinica ◽

10.7498/aps.62.037802 ◽

2013 ◽

Vol 62 (3) ◽

pp. 037802

Author(s):

Zhang Ji ◽

Wang Di ◽

Zhang De-Ming ◽

Zhang Qing-Li ◽

Wan Song-Ming ◽

...

Keyword(s):

Vibrational Spectra ◽

First Principles ◽

First Principles Calculation

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Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study

Journal of Molecular Modeling ◽

10.1007/s00894-017-3446-1 ◽

2017 ◽

Vol 23 (10) ◽

Cited By ~ 10

Author(s):

He-Hou Zong ◽

Lei Zhang ◽

Wei-bin Zhang ◽

Sheng-Li Jiang ◽

Yi Yu ◽

...

Keyword(s):

Mechanical Properties ◽

Vibrational Spectra ◽

First Principles ◽

High Pressures ◽

First Principles Study

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