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Path-integral approximations to quantum dynamics
Stuart C. Althorpe
Jul 28, 2021
Abstract: Imaginary-time path-integral or ‘ring-polymer’ methods have been used to simulate quantum (Boltzmann) statistical properties since the 1980s. This article reviews the more recent extension of such methods to simulate...
Path-integral approximations to quantum dynamics
Stuart C. Althorpe
Aug 26, 2021
Abstract: Imaginary-time path-integral or ‘ring-polymer’ methods have been used to simulate quantum (Boltzmann) statistical properties since the 1980s. This article reviews the more recent extension of such methods to simulate...
On the "Matsubara heating" of overtone intensities and Fermi splittings.
Classical molecular dynamics (MD) and imaginary-time path-integral dynamics methods underestimate the infrared absorption intensities of overtone and combination bands by typically an order of magnitude. Plé et al. [J. Chem....
Testing the quasicentroid molecular dynamics method on gas-phase ammonia.
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. In this work, by...
Which quantum statistics-classical dynamics method is best for water?
There are a variety of methods for including nuclear quantum effects in dynamics simulations by combining quantum Boltzmann statistics with classical dynamics. Among them are thermostatted ring-polymer molecular dynamics...
Approximating Matsubara dynamics using the planetary model
Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because...
Stuart Chase Commentator Jan. 13, 1947
Winthrop News Service
Jan 01, 0001
Stuart Chase will speak at 8pm in the new auditorium at Winthrop College. Mr. Chase will be the fourth speaker during the 1946-47 lecture series. Mr. Chase began his career in the accounting and engineering field and later...
Published by: Winthrop University
Stuart Chase to speak at Winthrop College Jan. 11, 1947
Winthrop News Service
Jan 01, 0001
Stuart Chase, writer and economist, will speak at Winthrop College Jan. 14th at 8pm. This will be the fourth address in the college's lecture series for the 46-47 school year.
Published by: Winthrop University
Stuart-type polar vortices on a rotating sphere
Stuart vortices are among the few known smooth explicit solutions of the planar Euler equations with a nonlinear vorticity, and they can be adapted to model inviscid flow on the surface of a fixed sphere. By means of a...
Bridging pre-surgical endocrine therapy for breast cancer during the COVID-19 pandemic
Rajiv V Dave, Beatrix Elsberger, Vicky P Taxiarchi, Ashu Gandhi, Cliona C Kirwan, Baek Kim, Elizabeth M Camacho, Charlotte E Coles, Ellen Copson, Alona Courtney, Kieran Horgan, Patricia Fairbrother, Chris Holcombe, Jamie J Kirkham, Daniel R Leff, Stuart A McIntosh, Rachel O'Connell, Ricardo Pardo, Shelley Potter, Tim Rattay, Nisha Sharma, Raghavan Vidya, Ramsey I Cutress, B-MaP-C study collaborative
Apr 17, 2023
PURPOSE: The B-MaP-C study investigated changes to breast cancer care that were necessitated by the COVID-19 pandemic. Here we present a follow-up analysis of those patients commenced on bridging endocrine therapy (BrET), whilst...
Stuart-type polar vortices on a rotating sphere
Stuart vortices are among the few known smooth explicit solutions of the planar Euler equations with a nonlinear vorticity, and they can be adapted to model inviscid flow on the surface of a fixed sphere. By means of a...
Breast cancer management pathways during the COVID-19 pandemic
Rajiv V Dave, Baek Kim, Alona Courtney, Rachel O'Connell, Tim Rattay, Vicky P Taxiarchi, Jamie J Kirkham, Elizabeth M Camacho, Patricia Fairbrother, Nisha Sharma, Christopher WJ Cartlidge, Kieran Horgan, Stuart A McIntosh, Daniel R Leff, Raghavan Vidya, Shelley Potter, Chris Holcombe, Ellen Copson, Charlotte E Coles, Ramsey I Cutress, Ashu Gandhi, Cliona C Kirwan, B-MaP-C study collaborative
Apr 14, 2021
BACKGROUND: The B-MaP-C study aimed to determine alterations to breast cancer (BC) management during the peak transmission period of the UK COVID-19 pandemic and the potential impact of these treatment decisions. METHODS: This...
Steady point vortex pair in a field of Stuart-type vorticity
A new family of exact solutions to the two-dimensional steady incompressible Euler equation is presented. The solutions provide a class of hybrid equilibria comprising two point vortices of unit circulation - a point vortex...
Steady point vortex pair in a field of Stuart-type vorticity
A new family of exact solutions to the two-dimensional steady incompressible Euler equation is presented. The solutions provide a class of hybrid equilibria comprising two point vortices of unit circulation - a point vortex...
On the appearance of nitrite anion in [PdX(OAc)L<sub>2</sub>] and [Pd(X)(C∧N)L] syntheses (X = OAc or NO<sub>2</sub>)
S E Bajwa, T E Storr, Lauren E Hatcher, T J Williams, C G Baumann, A C Whitwood, D R Allan, S J Teat, Paul R Raithby, I J S Fairlamb
May 01, 2012
Pd 3(OAc) 5NO 2, an impurity in "Pd(OAc) 2" {formally Pd 3(OAc) 6}, emerges as a serious issue in the synthesis of pure Pd II complexes derived from Pd(OAc) 2, for example in our C-H activation precatalyst, Pd(OAc) 2(pip) 2 (pip...
The B-MaP-C study
Alona Courtney, Rachel O'Connell, Tim Rattay, Baek Kim, Ramsey I Cutress, Cliona C Kirwan, Ashu Gandhi, Patricia Fairbrother, Nisha Sharma, Christopher WJ Cartlidge, Kieran Horgan, Stuart A McIntosh, Daniel R Leff, Raghavan Vidya, Shelley Potter, Chris Holcombe, Ellen Copson, Charlotte E Coles, Rajiv V Dave
Sep 14, 2020
Introduction: Approximately 55,000 women in the United Kingdom are diagnosed with new breast cancer annually. Since emerging in December 2019, SARS-CoV-2 (coronavirus disease 2019, COVID-19) has become a global pandemic...
On the appearance of nitrite anion in [PdX(OAc)L<sub>2</sub>] and [Pd(X)(C∧N)L] syntheses (X = OAc or NO<sub>2</sub>)
S E Bajwa, T E Storr, Lauren E Hatcher, T J Williams, C G Baumann, A C Whitwood, D R Allan, S J Teat, Paul R Raithby, I J S Fairlamb
May 01, 2012
Pd 3(OAc) 5NO 2, an impurity in "Pd(OAc) 2" {formally Pd 3(OAc) 6}, emerges as a serious issue in the synthesis of pure Pd II complexes derived from Pd(OAc) 2, for example in our C-H activation precatalyst, Pd(OAc) 2(pip) 2 (pip...
Experimental and computational studies of the copper borate complexes [(NHC)Cu(HBEt<sub>3</sub>)] and [(NHC)Cu(HB(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>)]
Lee R. Collins, Nasir A. Rajabi, Stuart A. Macgregor, Mary F. Mahon, Michael K. Whittlesey
Dec 05, 2016
The synthesis of the Cu-borate complexes [(6Mes)Cu(HBR3)] featuring the unusual [HBEt3]− (5) and [HB(C6F5)3]− (6) ligands is described. Experimental...
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