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Voronoi Based Nanocrystalline Generation Algorithm for Atomistic Simulations
Voronoi Based Nanocrystalline Generation Algorithm for Atomistic Simulations
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Voronoi Based Nanocrystalline Generation Algorithm for Atomistic Simulations

Foley, Daniel ; Coleman,Shawn P ; Tucker,Garritt ; Tschopp,Mark A

2016

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2
Molecular Simulations of Shear-Induced Dynamics in Nitromethane
Molecular Simulations of Shear-Induced Dynamics in Nitromethane
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Molecular Simulations of Shear-Induced Dynamics in Nitromethane

Steele,Brad A ; Larentzos,James P

2016

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3
A coarse-grained parametrisation of linear alkanes
A coarse-grained parametrisation of linear alkanes
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A coarse-grained parametrisation of linear alkanes

Roscioni, Otello Maria ; Ricci, Matteo ; Farr, Stephen

Zenodo 2023

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4
A Novel Multiscale QM-MD-SPH Computational Method for Heterogeneous Multicomponent Reactive Systems
A Novel Multiscale QM-MD-SPH Computational Method for Heterogeneous Multicomponent Reactive Systems
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A Novel Multiscale QM-MD-SPH Computational Method for Heterogeneous Multicomponent Reactive Systems

Liu,Guirong ; Wang,Guangyu ; De,Suvranu ; Peng,Qing

2017

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5
Damage Precursor Detection in Polymer Matrix Composites Using Novel Smart Composite Particles
Damage Precursor Detection in Polymer Matrix Composites Using Novel Smart Composite Particles
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Damage Precursor Detection in Polymer Matrix Composites Using Novel Smart Composite Particles

Chattopadhyay,Aditi

2016

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6
Theoretical Prediction of the Heats of Formation, Densities, and Relative Sensitivities for 1,7-dinitro-3,4,5,8-tetra N-oxide-bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro-3,5,8-tri N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 3,5-bis N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 1,7-dihydrobis([1,2,3]triazolo)[4,5-b:4',5'-e]pyrazine
Theoretical Prediction of the Heats of Formation, Densities, and Relative Sensitivities for 1,7-dinitro-3,4,5,8-tetra N-oxide-bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro-3,5,8-tri N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 3,5-bis N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 1,7-dihydrobis([1,2,3]triazolo)[4,5-b:4',5'-e]pyrazine
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Theoretical Prediction of the Heats of Formation, Densities, and Relative Sensitivities for 1,7-dinitro-3,4,5,8-tetra N-oxide-bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro-3,5,8-tri N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 3,5-bis N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 1,7-dihydrobis([1,2,3]triazolo)[4,5-b:4',5'-e]pyrazine

Byrd,Edward F

2016

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7
Using NMR Spectroscopy to Investigate the Solution Behavior of Nerve Agents and Their Binding to Acetylcholinesterase
Using NMR Spectroscopy to Investigate the Solution Behavior of Nerve Agents and Their Binding to Acetylcholinesterase
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Using NMR Spectroscopy to Investigate the Solution Behavior of Nerve Agents and Their Binding to Acetylcholinesterase

Henderson,Terry J

2016

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8
Phytochemical constituents, in-vitro anticancer activity and computational studies of Cymbopogon schoenanthus
Phytochemical constituents, in-vitro anticancer activity and computational studies of Cymbopogon schoenanthus
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Phytochemical constituents, in-vitro anticancer activity and computational studies of Cymbopogon schoenanthus

Hago, Salma ; Lu, Tang ; Alzain, Abdulrahim A. ; Abdelgadir, Abdelgadir A. ; Yassin, Sitelbanat ; Ahmed, Elhadi M. ; Xu, Hanmei

Natural Product Research, 2024, Vol.38 (6), p.1073-1079

Taylor & Francis

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9
Exploration of limonoids for their broad spectrum antiviral potential via DFT, molecular docking and molecular dynamics simulation approach
Exploration of limonoids for their broad spectrum antiviral potential via DFT, molecular docking and molecular dynamics simulation approach
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Exploration of limonoids for their broad spectrum antiviral potential via DFT, molecular docking and molecular dynamics simulation approach

Rochlani, Sneha ; Bhatia, Manish ; Rathod, Sanket ; Choudhari, Prafulla ; Dhavale, Rakesh

Natural Product Research, 2024, Vol.38 (5), p.891-896

Taylor & Francis

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10
Acipimox inhibits human carbonic anhydrases
Acipimox inhibits human carbonic anhydrases
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Acipimox inhibits human carbonic anhydrases

Mori, Mattia ; Supuran, Claudiu T.

Journal of Enzyme Inhibition and Medicinal Chemistry, 2022, Vol.37 (1), p.672-679

Taylor & Francis

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