68 citations · 149 across the 8 of their papers we have counts for
10 papers
MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules
Dávid Péter Kovács, J. Harry Moore, Nicholas J. Browning +8
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dy…
Calculating the Raman Signal Beyond Perturbation Theory for a Diatomic Molecular Crystal
Peter I. C. Cooke, Ioan B. Magdău, Graeme J. Ackland
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We…
Sum-Frequency Signals in 2D-Terahertz-Terahertz-Raman Spectroscopy
Griffin Mead, Haw-Wei Lin, Ioan-Bogdan Magdău +2
We demonstrate that halogenated methane 2D-Terahertz Terahertz Raman (2D-TTR) spectra are determined by the complicated structure of the instrument response function (IRF) along $f…
Interpretation of the THz-THz-Raman Spectrum of Bromoform
Ioan B. Magdau, Griffin J. Mead, Geoffrey A. Blake +1
Nonlinear THz-THz-Raman (TTR) liquid spectroscopy offers new possibilities for studying and understanding condensed-phase chemical dynamics. Although TTR spectra carry rich informa…
Infrared Peak-Splitting from phonon localization in Solid Hydrogen
Ioan B. Magdău, Graeme J. Ackland
We show that the isotope effect leads to a completely different spectroscopic signal in hydrogen-deuterium mixtures, compared to pure elements that have the same crystal structure.…
Appraisal of the realistic accuracy of Molecular dynamics of high pressure hydrogen
Graeme J Ackland, Ioan B Magdău
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited…
Theory of high pressure hydrogen, made simple
Ioan B Magdau, Floris Balm, Graeme J Ackland
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At hi…
Charge density wave in hydrogen at high pressure
Ioan B. Magdau, Graeme J. Ackland
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (40…
Efficacious calculation of Raman spectra in high pressure hydrogen
G. J. Ackland, I. B. Magdau
We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics (MD) calculations {\it without} defining normal modes. We apply the method to high…
Simulating Raman Spectra using molecular dynamics, and identification of high-pressure phases III and IV in hydrogen
Ioan B. Magdau, Graeme J. Ackland
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case…