Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

The charge mobility of organic semiconductors are accurately predicted using first principles simulations validated by inelastic neutron scattering experiments.

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On the Structural Transformation of Ni/BaH2 During a N2-H2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study

Topics in Catalysis ◽

10.1007/s11244-021-01445-w ◽

2021 ◽

Author(s):

Jisue Moon ◽

Yongqiang Cheng ◽

Luke Daemen ◽

Eric Novak ◽

Anibal J. Ramirez-Cuesta ◽

...

Keyword(s):

Neutron Scattering ◽

Structural Transformation ◽

Simulation Study ◽

First Principles ◽

Ammonia Synthesis ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Chemical Looping

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Spin-phonon coupling and high-pressure phase transitions ofRMnO3(R=Caand Pr): An inelastic neutron scattering and first-principles study

Physical Review B ◽

10.1103/physrevb.93.214306 ◽

2016 ◽

Vol 93 (21) ◽

Cited By ~ 4

Author(s):

S. K. Mishra ◽

M. K. Gupta ◽

R. Mittal ◽

A. I. Kolesnikov ◽

S. L. Chaplot

Keyword(s):

High Pressure ◽

Phase Transitions ◽

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

High Pressure Phase ◽

Phonon Coupling ◽

First Principles Study ◽

Pressure Phase

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Vibrational Property Study of SrGa2H2and BaGa2H2by Inelastic Neutron Scattering and First Principles Calculations

Inorganic Chemistry ◽

10.1021/ic7019318 ◽

2008 ◽

Vol 47 (5) ◽

pp. 1496-1501 ◽

Cited By ~ 12

Author(s):

Myeong H. Lee ◽

Michael J. Evans ◽

Luke L. Daemen ◽

Otto F. Sankey ◽

Ulrich Häussermann

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Vibrational Property ◽

First Principles Calculations

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Phonon dispersion relations, phase transitions, and thermodynamic properties ofZrSiO4: Inelastic neutron scattering experiments, shell model, and first-principles calculations

Physical Review B ◽

10.1103/physrevb.73.094308 ◽

2006 ◽

Vol 73 (9) ◽

Cited By ~ 28

Author(s):

S. L. Chaplot ◽

L. Pintschovius ◽

N. Choudhury ◽

R. Mittal

Keyword(s):

Phase Transitions ◽

Thermodynamic Properties ◽

Neutron Scattering ◽

Shell Model ◽

First Principles ◽

Phonon Dispersion ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Calculations ◽

Phonon Dispersion Relations

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Large phonon band gap inSrTiO3and the vibrational signatures of ferroelectricity inATiO3perovskites: First-principles lattice dynamics and inelastic neutron scattering

Physical Review B ◽

10.1103/physrevb.77.134111 ◽

2008 ◽

Vol 77 (13) ◽

Cited By ~ 74

Author(s):

Narayani Choudhury ◽

Eric J. Walter ◽

Alexander I. Kolesnikov ◽

Chun-Keung Loong

Keyword(s):

Neutron Scattering ◽

Band Gap ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Phonon Band

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ChemInform Abstract: Vibrational Property Study of SrGa2H2and BaGa2H2by Inelastic Neutron Scattering and First Principles Calculations.

ChemInform ◽

10.1002/chin.200820007 ◽

2008 ◽

Vol 39 (20) ◽

Author(s):

Myeong H. Lee ◽

Michael J. Evans ◽

Luke L. Daemen ◽

Otto F. Sankey ◽

Ulrich Haeussermann

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Vibrational Property ◽

First Principles Calculations

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Studies of high-temperature electron–phonon interactions with inelastic neutron scattering and first-principles computations

Applied Physics A ◽

10.1007/s00339-010-5618-z ◽

2010 ◽

Vol 99 (3) ◽

pp. 523-529 ◽

Cited By ~ 1

Author(s):

O. Delaire

Keyword(s):

High Temperature ◽

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Temperature Electron

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Phase transitions and thermodynamic properties of yttria, Y2O3: Inelastic neutron scattering shell model and first-principles calculations

Physical Review B ◽

10.1103/physrevb.84.094301 ◽

2011 ◽

Vol 84 (9) ◽

Cited By ~ 24

Author(s):

Preyoshi P. Bose ◽

M. K. Gupta ◽

R. Mittal ◽

S. Rols ◽

S. N. Achary ◽

...

Keyword(s):

Phase Transitions ◽

Thermodynamic Properties ◽

Neutron Scattering ◽

Shell Model ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Calculations

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Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

Nanotechnology ◽

10.1088/0957-4484/20/20/204025 ◽

2009 ◽

Vol 20 (20) ◽

pp. 204025 ◽

Cited By ~ 99

Author(s):

Craig M Brown ◽

Yun Liu ◽

Taner Yildirim ◽

Vanessa K Peterson ◽

Cameron J Kepert

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Hydrogen Adsorption ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Study

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