Reply to the ‘Comment on “Molecular dynamics DFT:B3LYP study of guanosinetriphosphate conversion into guanosinemonophosphate upon Mg2+chelation of α and β phosphate oxygens of the triphosphate tail”’ by Jeremy N. Harvey, Jolanta Żurek, Ulla Pentikäinen and Adrian J. Mulholland, Phys. Chem. Chem. Phys., 2006, DOI: 10.1039/b608855d

2006 ◽  
Vol 8 (45) ◽  
pp. 5368-5369 ◽  
Author(s):  
Alexander A. Tulub
Keyword(s):  
Molecular Dynamics ◽  
Chem Phys ◽  
Phys Chem Chem Phys

scholarly journals Correction: Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation

2018 ◽  
Vol 20 (41) ◽  
pp. 26786-26786
Author(s):  
Thi H. Ho ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Cross Section ◽  
Chem Phys ◽  
Ab Initio Molecular Dynamics ◽  
Encapsulation Process ◽  
Phys Chem Chem Phys

Correction for ‘Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation’ by Thi H. Ho et al., Phys. Chem. Chem. Phys., 2018, 20, 7007–7013.

scholarly journals Correction: A molecular dynamics study of the ionic liquid, choline acetate

2017 ◽  
Vol 19 (18) ◽  
pp. 11709-11709
Author(s):  
Jon A. L. Willcox ◽  
Hyunjin Kim ◽  
Hyung J. Kim
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘A molecular dynamics study of the ionic liquid, choline acetate’ by Jon A. L. Willcox et al., Phys. Chem. Chem. Phys., 2016, 18, 14850–14858.

scholarly journals Correction: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

2015 ◽  
Vol 17 (29) ◽  
pp. 19673-19674 ◽  
Author(s):  
Thomas Spura ◽  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Quantum Effects ◽  
Chem Phys ◽  
Water Dimer ◽  
Coupled Cluster ◽  
Cluster Path ◽  
Nuclear Quantum Effects ◽  
Phys Chem Chem Phys

Correction for “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer` by Thomas Spura et al., Phys. Chem. Chem. Phys., 2015, 17, 14355–14359.

Comment on “Bi-layering at ionic liquid surfaces: a sum – frequency generation vibrational spectroscopy – and molecular dynamics simulation-based study” by T. Iwahashi, T. Ishiyama, Y. Sakai, A. Morita, D. Kim and Y. Ouchi, Phys. Chem. Chem. Phys., 2020, 22, 12565

2021 ◽  
Author(s):  
Moshe Deutsch ◽  
Olaf M. Magnussen ◽  
Julia Haddad ◽  
Diego Pontoni ◽  
Bridget M. Murphy ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Surface Structure ◽  
Chem Phys ◽  
Dynamics Simulation ◽  
X Ray ◽  
Sum Frequency ◽  
Simulation Based ◽  
Phys Chem Chem Phys

Serious discrepancies are demonstrated between the proposed mono/bilayer surface structure and X-ray measurements, which rather support a depth-decaying multilayer surface structure.

scholarly journals Unrestricted Floating Orbitals for the Investigation of Open Shell Systems

2016 ◽  
Vol 8 (1) ◽  
pp. 194 ◽  
Author(s):  
Eva Perlt ◽  
Christina Apostolidou ◽  
Melanie Eggers ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Closed Shell ◽  
Open Shell ◽  
Chem Phys ◽  
Test System ◽  
Basis Functions ◽  
Ab Initio Molecular Dynamics ◽  
Methyl Radical ◽  
Dynamics Simulations ◽  
Phys Chem Chem Phys

<p>The floating orbital molecular dynamics approach treats the basis functions' centers in ab initio molecular dynamics simulations variationally optimized in space rather than keeping them strictly fixed on nuclear positions. An implementation of the restricted theory for closed shell systems is already available (Perlt et al., Phys. Chem. Chem. Phys., 2014, 16, 6997–7005). In this article, the extension of the methodology to the unrestricted theory in order to cover open shell systems is introduced. The methyl radical serves as a test system to prove the correctness of the implementation and to demonstrate the scope of this method. The available spin density plots and vibrational spectra are compared to those obtained from atom-centered bases. Finally, more complex systems as well as further properties to be studied in future investigations by floating orbitals are suggested.</p>

scholarly journals Correction: Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration

2016 ◽  
Vol 18 (2) ◽  
pp. 1344-1345 ◽  
Author(s):  
Manish Chopra ◽  
Niharendu Choudhury
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Chem Phys ◽  
Dynamics Simulation ◽  
Uranyl Ions ◽  
Phys Chem Chem Phys

Correction for ‘Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration’ by Manish Chopra et al., Phys. Chem. Chem. Phys., 2015, 17, 27840–27850.

scholarly journals Correction: Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

2018 ◽  
Vol 20 (16) ◽  
pp. 11483-11483
Author(s):  
Eric Michoulier ◽  
Jennifer A. Noble ◽  
Aude Simon ◽  
Joëlle Mascetti ◽  
Céline Toubin
Keyword(s):  
Molecular Dynamics ◽  
Chem Phys ◽  
Classical Molecular Dynamics ◽  
Interstellar Ice ◽  
Phys Chem Chem Phys

Correction for ‘Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics’ by Eric Michoulier et al., Phys. Chem. Chem. Phys., 2018, DOI: 10.1039/c8cp00593a.

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