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Molecular dynamics simulations of ion transport through carbon nanotubes. I. Influence of geometry, ion specificity, and many-body interactions

The Journal of chemical physics, 2010-04, Vol.132 (16), p.164513-164513-15

Beu, Titus A.

2010

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Molecular dynamics simulations of ion transport through carbon nanotubes. III. Influence of the nanotube radius, solute concentration, and applied electric fields on the transport properties

The Journal of chemical physics, 2011-07, Vol.135 (4), p.044516-044516-9

Beu, Titus A.

2011

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Molecular dynamics simulations of ion transport through carbon nanotubes. II. Structural effects of the nanotube radius, solute concentration, and applied electric fields

The Journal of chemical physics, 2011-07, Vol.135 (4), p.044515-044515-11

Beu, Titus A.

2011

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Light-induced spin transitions in Ni(II)-based macrocyclic-ligand complexes: A DFT study

Journal of photochemistry and photobiology. A, Chemistry., 2019-05, Vol.376, p.316-323

2019

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Calculations of electron transfer in the tris[4-(2-thienyl)phenyl]amine–C70 donor-acceptor system

Chemical physics letters, 2020-09, Vol.754, p.137654, Article 137654

2020

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Branched polyethyleneimine: CHARMM force field and molecular dynamics simulations

Journal of computational chemistry, 2022-12, Vol.43 (31), p.2072-2083

2022

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Introduction to Numerical Programming: A Practical Guide for Scientists and Engineers Using Python and C/C++

Beu, Titus A

1, 2014

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Complexation of DNA with Cationic Polymers

Studia Universitatis Babeș-Bolyai. Chemia, 2018-06, Vol.63 (2), p.165-172

2018

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CHARMM force field for protonated polyethyleneimine

Journal of computational chemistry, 2018-12, Vol.39 (31), p.2564-2575

2018

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Martini Force Field for Protonated Polyethyleneimine

Journal of computational chemistry, 2020-02, Vol.41 (4), p.349-361

2020

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Infrared spectroscopy of large ammonia clusters as a function of size

The Journal of chemical physics, 2006-10, Vol.125 (13), p.133403-133403-8

2006

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Tight-binding vibrational analysis of single-wall carbon nanotubes

AIP Conference Proceedings, 2015, Vol.1694 (1)

2015

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Hyperbranched PEI-PEG/DNA Polyplex Formation: A Molecular Dynamics Study

Romanian journal of physics, 2023-01, Vol.68 (9-10), p.618-618

2023

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CHARMM force field and molecular dynamics simulations of protonated polyethylenimine

Journal of computational chemistry, 2017-10, Vol.38 (27), p.2335-2348

2017

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Charge transfer in the benzo-[1,2-b:3,4-b′:6,5-b″]-trithiophene–C70 donor-acceptor system

Computational and theoretical chemistry, 2022-02, Vol.1208, p.113570, Article 113570

2022

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Simulations of radiation induced fragmentation of C60 fullerenes

Modeling and Simulation of New Materials (AIP Conference Proceedings Volume 1091), 2009, Vol.1091, p.249-252

Beu, Titus A

2009

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Ion transport through gated carbon nanotubes: Molecular dynamics simulations using polarizable water

Journal of molecular structure, 2021-12, Vol.1245, p.131022, Article 131022

2021

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The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation

The Journal of chemical physics, 2013-04, Vol.138 (15), p.154702-154702

2013

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Atomistic and coarse-grained modeling of polyethyleneimine

Chemical physics letters, 2019-01, Vol.714, p.94-98

2019

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Structure of ammonia clusters from n=3 to 18

The Journal of chemical physics, 2001-05, Vol.114 (18), p.7848-7852

2001

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Structure and dynamics of solvated polyethylenimine chains

AIP Conference Proceedings, 2017, Vol.1916 (1)

2017

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Simulation of the flow of aqueous solutions through carbon nanotubes

Computer physics communications, 2011-09, Vol.182 (9), p.2004-2008

Beu, Titus A.

2011

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Vibrational spectra of ammonia clusters from n=3 to 18

The Journal of chemical physics, 2001-05, Vol.114 (18), p.7853-7858

2001

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First-principles calculations of the electronic structure of one-dimensional C60 polymers

Physical review. B, Condensed matter and materials physics, 2005-10, Vol.72 (15), p.155416.1-155416.5

2005

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Tight-binding molecular dynamics simulations of radiation-induced fragmentation of C 60

Physical review. B, Condensed matter and materials physics, 2008-02, Vol.77 (7), Article 075102

2008

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Molecular dynamics simulations of ion transport through carbon nanotubes. I. Influence of geometry, ion specificity, and many-body interactions

Molecular dynamics simulations of ion transport through carbon nanotubes. III. Influence of the nanotube radius, solute concentration, and applied electric fields on the transport properties

Molecular dynamics simulations of ion transport through carbon nanotubes. II. Structural effects of the nanotube radius, solute concentration, and applied electric fields

Light-induced spin transitions in Ni(II)-based macrocyclic-ligand complexes: A DFT study

Calculations of electron transfer in the tris[4-(2-thienyl)phenyl]amine–C70 donor-acceptor system

Branched polyethyleneimine: CHARMM force field and molecular dynamics simulations

Introduction to Numerical Programming: A Practical Guide for Scientists and Engineers Using Python and C/C++

Complexation of DNA with Cationic Polymers

CHARMM force field for protonated polyethyleneimine

Martini Force Field for Protonated Polyethyleneimine

Infrared spectroscopy of large ammonia clusters as a function of size

Tight-binding vibrational analysis of single-wall carbon nanotubes

Hyperbranched PEI-PEG/DNA Polyplex Formation: A Molecular Dynamics Study

CHARMM force field and molecular dynamics simulations of protonated polyethylenimine

Charge transfer in the benzo-[1,2-b:3,4-b′:6,5-b″]-trithiophene–C70 donor-acceptor system

Simulations of radiation induced fragmentation of C60 fullerenes

Ion transport through gated carbon nanotubes: Molecular dynamics simulations using polarizable water

The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation

Atomistic and coarse-grained modeling of polyethyleneimine

Structure of ammonia clusters from n=3 to 18

Structure and dynamics of solvated polyethylenimine chains

Simulation of the flow of aqueous solutions through carbon nanotubes

Vibrational spectra of ammonia clusters from n=3 to 18

First-principles calculations of the electronic structure of one-dimensional C60 polymers

Tight-binding molecular dynamics simulations of radiation-induced fragmentation of C 60

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