Items where authors include "Glowacki, DR"
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Martínez‐Núñez, E, Barnes, GL, Glowacki, DR et al. (8 more authors) (2021) AutoMeKin2021 : An open‐source program for automated reaction discovery. Journal of Computational Chemistry, 42 (28). pp. 2036-2048. ISSN 0192-8651
Shannon, RJ orcid.org/0000-0002-1001-4065, Deeks, HM, Burfoot, E et al. (4 more authors) (2021) Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists. The Journal of Chemical Physics, 155 (15). ISSN 0021-9606
Shannon, RJ, Martínez-Núñez, E, Shalashilin, DV orcid.org/0000-0001-6104-1277 et al. (1 more author) (2021) ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations. Journal of Chemical Theory and Computation, 17 (8). pp. 4901-4912. ISSN 1549-9618
Shchepanovska, D, Shannon, RJ orcid.org/0000-0002-1001-4065, Curchod, BFE et al. (1 more author) (2021) Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation. The Journal of Physical Chemistry A, 125 (16). pp. 3473-3488. ISSN 1089-5639
Shannon, RJ, Amabilino, S, O'Connor, M et al. (2 more authors) (2018) Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space. Journal of Chemical Theory and Computation, 14 (9). pp. 4541-4552. ISSN 1549-9618
O'Connor, M, Paci, E orcid.org/0000-0002-4891-2768, McIntosh-Smith, S et al. (1 more author) (2016) Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics. Faraday Discussions, 195. pp. 395-419. ISSN 1359-6640
Booth, JJ, Vazquez, S, Martinez-Nunez, E et al. (4 more authors) (2014) Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations. Philosophical transactions of the Royal Society of London. Series A: Mathematical and physical sciences, 372 (2021). ISSN 0080-4614
Plane, JM, Whalley, CL, Frances-Soriano, L et al. (4 more authors) (2012) O2(a1Δg) + Mg, Fe, and Ca: experimental kinetics and formulation of a weak collision, multiwell master equation with spin-hopping. Journal of Chemical Physics, 137 (1). 014310.