Items where authors include "Shalashilin, DV"

Article

Bramley, OA, Hele, TJH and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2022) Electronic energies from coupled fermionic "Zombie" states' imaginary time evolution. The Journal of Chemical Physics, 156 (17). 174116. 174116-. ISSN 0021-9606

Makhov, DV orcid.org/0000-0003-1795-3820, Adeyemi, S, Cowperthwaite, M et al. (1 more author) (2022) Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole. Journal of Physics Communications, 6 (2). 025001. ISSN 2399-6528

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

Chen, L, Borrelli, R, Shalashilin, DV orcid.org/0000-0001-6104-1277 et al. (2 more authors) (2021) Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach. Journal of Chemical Theory and Computation. ISSN 1549-9618

Makhov, DV orcid.org/0000-0003-1795-3820 and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2021) Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation. The Journal of Chemical Physics, 154 (10). 104119. ISSN 0021-9606

Chen, L, Sun, K, Shalashilin, DV orcid.org/0000-0001-6104-1277 et al. (2 more authors) (2021) Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach. The Journal of Chemical Physics, 154 (5). 054105. ISSN 0021-9606

Freixas, VM, Tretiak, S, Makhov, DV et al. (2 more authors) (2020) Vibronic Quantum Beating between Electronic Excited States in a Heterodimer. The Journal of Physical Chemistry B. ISSN 1520-6106

Chen, L, Gelin, MF and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2019) Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method. Journal of Chemical Physics, 151 (24). 244116. ISSN 0021-9606

Bramley, O, Symonds, C orcid.org/0000-0001-7952-3805 and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2019) Quantum system-bath dynamics with quantum superposition sampling and coupled generalized coherent states. Journal of Chemical Physics, 151. 064103. ISSN 0021-9606

Green, JA orcid.org/0000-0002-5036-3104 and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2019) Simulation of the quantum dynamics of indistinguishable bosons with the method of coupled coherent states. Physical Review A, 100 (1). 013607. ISSN 2469-9926

Symonds, CC orcid.org/0000-0001-7952-3805, Makhov, DV, Cole-Filipiak, NC et al. (3 more authors) (2019) Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning. Physical chemistry chemical physics : PCCP, 21 (19). pp. 9987-9995. ISSN 1463-9076

Freixas, VM, Ondarse-Alvarez, D, Tretiak, S et al. (3 more authors) (2019) Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks. Journal of Chemical Physics, 150 (12). 150. ISSN 0021-9606

Green, JA orcid.org/0000-0002-5036-3104, Makhov, DV orcid.org/0000-0003-1795-3820, Cole-Filipiak, NC orcid.org/0000-0002-3619-8915 et al. (3 more authors) (2019) Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning. Physical Chemistry Chemical Physics, 21 (7). pp. 3832-3841. ISSN 1463-9076

Makhov, DV orcid.org/0000-0003-1795-3820 and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2018) Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics. Chemical Physics, 515. pp. 46-51. ISSN 0301-0104

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

Symonds, C orcid.org/0000-0001-7952-3805, Kattirtzi, JA and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2018) The effect of sampling techniques used in the multiconfigurational Ehrenfest method. Journal of Chemical Physics, 148 (18). 184113. ISSN 0021-9606

Shalashilin, DV orcid.org/0000-0001-6104-1277 (2018) Zombie states for description of structure and dynamics of multi-electron systems. Journal of Chemical Physics, 148 (19). 194109. ISSN 0021-9606

Stefanou, M, Saita, K, Shalashilin, DV orcid.org/0000-0001-6104-1277 et al. (1 more author) (2017) Comparison of ultrafast electron and X-ray diffraction - a computational study. Chemical Physics Letters, 683. pp. 300-305. ISSN 0009-2614

Makhov, DV, Symonds, C, Fernandez-Alberti, S et al. (1 more author) (2017) Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach. Chemical Physics, 493. pp. 200-218. ISSN 0301-0104

Booth, J, Alexandru-Crivac, CN, Rickaby, KA et al. (7 more authors) (2017) A Blind Test of Computational Technique for Predicting the Likelihood of Peptide Sequences to Cyclize. Journal of Physical Chemistry Letters, 8 (10). pp. 2310-2315. ISSN 1948-7185

Makhov, DV orcid.org/0000-0003-1795-3820, Martinez, TJ orcid.org/0000-0002-4798-8947 and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2016) Toward Fully Quantum Modelling of Ultrafast Photodissociation Imaging Experiments. Treating Tunnelling in the Ab Initio Multiple Cloning Approach. Faraday Discussions, 194. pp. 81-94. ISSN 1359-6640

Fernandez-Alberti, S, Makhov, DV, Tretiak, S et al. (1 more author) (2016) Non-Adiabatic Excited State Molecular Dynamics of Phenylene Ethynylene Dendrimer Using Multiconfigurational Ehrenfest Approach. Physical Chemistry Chemical Physics, 2016 (18). pp. 10028-10040. ISSN 1463-9076

Kirrander, A, Saita, K and Shalashilin, DV (2016) Ultrafast X-ray Scattering from Molecules. Journal of Chemical Theory and Computation, 12 (3). pp. 957-967. ISSN 1549-9618

Booth, JJ and Shalashilin, DV (2016) Fully Atomistic Simulations of Protein Unfolding in Low Speed Atomic Force Microscope and Force Clamp Experiments with the Help of Boxed Molecular Dynamics. Journal of Physical Chemistry B, 120 (4). pp. 700-708. ISSN 1520-6106

Symonds, C, Wu, J, Ronto, M et al. (3 more authors) (2015) Coupled-coherent-states approach for high-order harmonic generation. Physical Review A, 91 (2). 023427. ISSN 1050-2947

Makhov, DV orcid.org/0000-0003-1795-3820, Saita, K orcid.org/0000-0001-7705-5833, Martinez, TJ orcid.org/0000-0002-4798-8947 et al. (1 more author) (2015) Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging. Physical Chemistry Chemical Physics, 17 (5). pp. 3316-3325. ISSN 1463-9076

Makhov, DV, Glover, WJ, Martinez, TJ et al. (1 more author) (2014) Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics. Journal of Chemical Physics, 141 (5). 054110. ISSN 0021-9606

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

Ronto, M and Shalashilin, DV (2013) Numerical Implementation and Test of the Modified Variational Multiconfigurational Gaussian Method for High-Dimensional Quantum Dynamics. Journal of Physical Chemistry A, 117 (32). pp. 6948-6959. ISSN 1089-5639

Saita, K, Nix, MGD and Shalashilin, DV (2013) Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method. Physical Chemistry Chemical Physics, 15 (38). pp. 16227-16235. ISSN 1463-9076