On the relaxation dynamics in active pharmaceutical ingredients: solid-state 1H NMR, quasi-elastic neutron scattering and periodic DFT study of acebutolol hydrochloride

A. Pajzderska; K. Drużbicki; A. Kiwilsza; M. A. Gonzalez; M. Jarek; J. Mielcarek; J. Wąsicki

doi:10.1039/c5ra08937a

On the relaxation dynamics in active pharmaceutical ingredients: solid-state 1H NMR, quasi-elastic neutron scattering and periodic DFT study of acebutolol hydrochloride

RSC Advances ◽

10.1039/c5ra08937a ◽

2015 ◽

Vol 5 (71) ◽

pp. 57502-57514 ◽

Cited By ~ 3

Author(s):

A. Pajzderska ◽

K. Drużbicki ◽

A. Kiwilsza ◽

M. A. Gonzalez ◽

M. Jarek ◽

...

Keyword(s):

Molecular Dynamics ◽

Solid State ◽

Dft Calculations ◽

Neutron Scattering ◽

Active Pharmaceutical Ingredients ◽

Relaxation Dynamics ◽

Elastic Neutron ◽

Pharmaceutical Ingredients ◽

Elastic Neutron Scattering ◽

Periodic Dft

Molecular dynamics of acebutolol hydrochloride was thoroughly explored by combining QENS and NMR experiments with solid-state DFT calculations.

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Molecular dynamics of tetrakis(trimethylsilyl)silane in the solid state: an incoherent quasi-elastic neutron scattering investigation

Proceedings of The Royal Society A Mathematical Physical and Engineering Sciences ◽

10.1098/rspa.1996.0035 ◽

1996 ◽

Vol 452 (1946) ◽

pp. 701-714 ◽

Cited By ~ 3

Keyword(s):

Molecular Dynamics ◽

Solid State ◽

Neutron Scattering ◽

Elastic Neutron ◽

Elastic Neutron Scattering

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Molecular Dynamics ofn-Octane Inside Zeolite ZSM-5 As Studied by Deuterium Solid-State NMR and Quasi-Elastic Neutron Scattering

The Journal of Physical Chemistry B ◽

10.1021/jp982790t ◽

1998 ◽

Vol 102 (52) ◽

pp. 10860-10870 ◽

Cited By ~ 21

Author(s):

Alexander G. Stepanov ◽

Alexander A. Shubin ◽

V. Luzgin ◽

Hervé Jobic ◽

Alain Tuel

Keyword(s):

Molecular Dynamics ◽

Solid State ◽

Neutron Scattering ◽

Solid State Nmr ◽

Elastic Neutron ◽

Elastic Neutron Scattering

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35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition

CrystEngComm ◽

10.1039/c4ce00544a ◽

2014 ◽

Vol 16 (31) ◽

pp. 7334-7356 ◽

Cited By ~ 33

Author(s):

Marcel Hildebrand ◽

Hiyam Hamaed ◽

Andrew M. Namespetra ◽

John M. Donohue ◽

Riqiang Fu ◽

...

Keyword(s):

Solid State ◽

Plane Wave ◽

Dft Calculations ◽

First Principles ◽

Solid State Nmr ◽

Active Pharmaceutical Ingredients ◽

Structural Prediction ◽

Pharmaceutical Ingredients

A series of HCl salts of active pharmaceutical ingredients (APIs) have been characterized via35Cl solid-state NMR (SSNMR) spectroscopy and first-principles plane-wave DFT calculations of 35Cl NMR interaction tensors.

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Na ion dynamics in P2-Nax[Ni1/3Ti2/3]O2: a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study

Journal of Materials Chemistry A ◽

10.1039/d0ta08400j ◽

2020 ◽

Vol 8 (47) ◽

pp. 25290-25297

Author(s):

Qian Chen ◽

Niina H. Jalarvo ◽

Wei Lai

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

First Principles ◽

Md Simulations ◽

First Principle ◽

Ion Dynamics ◽

Elastic Neutron ◽

Elastic Neutron Scattering ◽

First Principles Molecular Dynamics

The Na dynamics in P2-Nax[Ni1/3Ti2/3]O2 were investigated through a combination of QENS experiments and first-principle MD simulations.

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Inelastic and elastic neutron scattering studies of the vibrational and reorientational dynamics, crystal structure and solid–solid phase transition in [Mn(OS(CH 3 ) 2 ) 6 ](ClO 4 ) 2 supported by theoretical (DFT) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.03.037 ◽

2015 ◽

Vol 145 ◽

pp. 368-375 ◽

Cited By ~ 5

Author(s):

Elżbieta Szostak ◽

Joanna Hetmańczyk ◽

Anna Migdał-Mikuli

Keyword(s):

Crystal Structure ◽

Phase Transition ◽

Dft Calculations ◽

Neutron Scattering ◽

Solid Phase ◽

Elastic Neutron ◽

Elastic Neutron Scattering ◽

Solid Phase Transition ◽

Reorientational Dynamics

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Investigation of Molecular Dynamics of a PTB7:PCBM Polymer Blend with Quasi-Elastic Neutron Scattering

ACS Applied Polymer Materials ◽

10.1021/acsapm.0c00455 ◽

2020 ◽

Vol 2 (9) ◽

pp. 3797-3804

Author(s):

Dominik Schwaiger ◽

Wiebke Lohstroh ◽

Peter Müller-Buschbaum

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Polymer Blend ◽

Elastic Neutron ◽

Elastic Neutron Scattering

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Anisotropic Features of Water and Ion Dynamics in Synthetic Na- and Ca-Smectites with Tetrahedral Layer Charge. A Combined Quasi-elastic Neutron-Scattering and Molecular Dynamics Simulations Study

The Journal of Physical Chemistry C ◽

10.1021/jp304715m ◽

2012 ◽

Vol 116 (31) ◽

pp. 16619-16633 ◽

Cited By ~ 50

Author(s):

Laurent J. Michot ◽

Eric Ferrage ◽

Mónica Jiménez-Ruiz ◽

Martin Boehm ◽

Alfred Delville

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Layer Charge ◽

Ion Dynamics ◽

Elastic Neutron ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

Tetrahedral Layer

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Self and Transport Diffusivity of CO2 in the Metal−Organic Framework MIL-47(V) Explored by Quasi-elastic Neutron Scattering Experiments and Molecular Dynamics Simulations

ACS Nano ◽

10.1021/nn901132k ◽

2009 ◽

Vol 4 (1) ◽

pp. 143-152 ◽

Cited By ~ 83

Author(s):

Fabrice Salles ◽

Hervé Jobic ◽

Thomas Devic ◽

Philip L. Llewellyn ◽

Christian Serre ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Elastic Neutron ◽

Metal Organic ◽

Transport Diffusivity ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

Organic Framework

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Molecular dynamics study of single-particle motion in supercooled water. Memory function approach and comparison with quasi-elastic neutron scattering

Physica B Condensed Matter ◽

10.1016/0921-4526(96)00246-3 ◽

1996 ◽

Vol 226 (1-3) ◽

pp. 46-50 ◽

Cited By ~ 11

Author(s):

Daniela Di Cola ◽

Antonio Deriu ◽

Marco Sampoli

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Single Particle ◽

Particle Motion ◽

Memory Function ◽

Supercooled Water ◽

Function Approach ◽

Elastic Neutron ◽

Elastic Neutron Scattering ◽

Single Particle Motion

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Diffusion of Propane in Zeolite NaY: A Molecular Dynamics and Quasi-Elastic Neutron Scattering Study

The Journal of Physical Chemistry B ◽

10.1021/jp025576k ◽

2003 ◽

Vol 107 (2) ◽

pp. 527-533 ◽

Cited By ~ 39

Author(s):

Ahmed Sayeed ◽

S. Mitra ◽

A. V. Anil Kumar ◽

R. Mukhopadhyay ◽

S. Yashonath ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Elastic Neutron ◽

Zeolite Nay ◽

Scattering Study ◽

Elastic Neutron Scattering ◽

Neutron Scattering Study

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