A study of Ar-N2 supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations

Quantum Mechanical ◽

Quantum Mechanical Scattering ◽

Dynamics Simulations ◽

Mechanical Scattering

Structure and Interactions in Perfluorooctanoate Micellar Solutions Revealed by Small-Angle Neutron Scattering and Molecular Dynamics Simulations Studies: Effect of Urea

Langmuir ◽

10.1021/acs.langmuir.1c00433 ◽

2021 ◽

Vol 37 (17) ◽

pp. 5339-5347

Author(s):

Samhitha Kancharla ◽

Dengpan Dong ◽

Dmitry Bedrov ◽

Marina Tsianou ◽

Paschalis Alexandridis

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Small Angle ◽

Small Angle Neutron Scattering ◽

Micellar Solutions ◽

Diffusion of long chain n-alkanes in the metal–organic framework MIL-47(V): A combination of neutron scattering experiments and molecular dynamics simulations

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2012.06.056 ◽

2012 ◽

Vol 164 ◽

pp. 259-265 ◽

Cited By ~ 24

Author(s):

S. Rives ◽

H. Jobic ◽

F. Ragon ◽

T. Devic ◽

C. Serre ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Long Chain ◽

Organic Framework

New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

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 ◽

First Principles Molecular Dynamics

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

Self-Atomic Motions in Glass-Forming Polymers: Neutron Scattering and Molecular Dynamics Simulations Results

10.1063/1.1764247 ◽

2004 ◽

Author(s):

J. Colmenero

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Glass Forming ◽

Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations

Biophysical Journal ◽

10.1529/biophysj.106.086835 ◽

2006 ◽

Vol 91 (5) ◽

pp. 1858-1867 ◽

Cited By ~ 32

Author(s):

Ying Xiong ◽

Hai-Ting Lu ◽

Yongjian Li ◽

Guang-Fu Yang ◽

Chang-Guo Zhan

Keyword(s):

Molecular Dynamics ◽

Metal Ions ◽

Quantum Mechanical ◽

Can’t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118286 ◽

2021 ◽

pp. 118286

Author(s):

Wahyu Dita Saputri ◽

Harno Dwi Pranowo ◽

Thomas S. Hofer

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Electron Correlation ◽

Liquid Ammonia ◽

Quantum Mechanical ◽

Pure Liquid ◽

Charge Field ◽

Dynamics Simulations ◽

Mechanical Charge

Hybrid Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of HIV-1 Integrase/Inhibitor Complexes

Biophysical Journal ◽

10.1529/biophysj.107.108464 ◽

2007 ◽

Vol 93 (10) ◽

pp. 3613-3626 ◽

Cited By ~ 10

Author(s):

Nadtanet Nunthaboot ◽

Somsak Pianwanit ◽

Vudhichai Parasuk ◽

Jerry O. Ebalunode ◽

James M. Briggs ◽

...

Keyword(s):

Molecular Dynamics ◽

Integrase Inhibitor ◽

Quantum Mechanical ◽

Dynamics Simulations ◽

Hiv 1

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

Macromolecules ◽

10.1021/acs.macromol.8b00535 ◽

2018 ◽

Vol 51 (16) ◽

pp. 6334-6343 ◽

Cited By ~ 5

Author(s):

Yasuyuki Shudo ◽

Atsushi Izumi ◽

Katsumi Hagita ◽

Takeshi Yamada ◽

Kaoru Shibata ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Phenolic Resins ◽

Diffusion Behavior ◽

Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution

PLoS Computational Biology ◽

10.1371/journal.pcbi.1007870 ◽

2020 ◽

Vol 16 (4) ◽

pp. e1007870 ◽

Cited By ~ 7

Author(s):

Andreas Haahr Larsen ◽

Yong Wang ◽

Sandro Bottaro ◽

Sergei Grudinin ◽

Lise Arleth ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Small Angle ◽

Scattering Data ◽

X Ray ◽