UB Paderborn / Katalog / Suche / in CDI

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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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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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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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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Complexation of DNA with Cationic Polymers

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

2018

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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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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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Atomistic and coarse-grained modeling of polyethyleneimine

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

2019

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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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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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Vibrations of polythiophenes

Computational and theoretical chemistry, 2012-09, Vol.995, p.66-74

2012

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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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First-principles calculations of the vibrational spectra of one-dimensional C 60 polymers

Physical review. B, Condensed matter and materials physics, 2006-11, Vol.74 (19), Article 195426

2006

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