Joseph E Lawrence
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Explore the profile of Joseph E Lawrence including associated specialties, affiliations and a list of published articles.
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22
Citations
54
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Recent Articles
1.
Richardson J, Lawrence J, Mannouch J
Annu Rev Phys Chem
. 2025 Feb;
PMID: 39971353
The mapping approach to surface hopping (MASH) combines the rigor of quasiclassical mapping approaches with the pragmatism of surface hopping to obtain a practical trajectory-based method for simulating nonadiabatic dynamics...
2.
Lawrence J
J Chem Phys
. 2024 Nov;
161(18).
PMID: 39535100
Instanton theory relates the rate constant for tunneling through a barrier to the periodic classical trajectory on the upturned potential energy surface, whose period is τ = ℏ/(kBT). Unfortunately, the...
3.
Lawrence J, Mannouch J, Richardson J
J Chem Phys
. 2024 Jun;
160(24).
PMID: 38940540
We develop a multi-state generalization of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method...
4.
Lawrence J, Ansari I, Mannouch J, Manae M, Asnaashari K, Kelly A, et al.
J Chem Phys
. 2024 May;
160(17).
PMID: 38748021
In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first 500 fs of relaxation...
5.
Lawrence J, Mannouch J, Richardson J
J Phys Chem Lett
. 2024 Jan;
15(3):707-716.
PMID: 38214476
It is well-known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Fermi's golden...
6.
Lawrence J, Lieberherr A, Fletcher T, Manolopoulos D
J Phys Chem B
. 2023 Oct;
127(42):9172-9180.
PMID: 37830934
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed-phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and...
7.
Fiechter M, Runeson J, Lawrence J, Richardson J
J Phys Chem Lett
. 2023 Sep;
14(36):8261-8267.
PMID: 37676159
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modification occurs only when the frequency...
8.
Lawrence J, Dusek J, Richardson J
J Chem Phys
. 2023 Jul;
159(1).
PMID: 37409701
We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC) by computing higher-order terms in the asymptotic expansion in ℏ. The resulting method...
9.
Lieberherr A, Furniss S, Lawrence J, Manolopoulos D
J Chem Phys
. 2023 Jun;
158(23).
PMID: 37326163
We assess the cavity molecular dynamics method for the calculation of vibrational polariton spectra using liquid water as a specific example. We begin by disputing a recent suggestion that nuclear...
10.
Bodi A, Burke M, Butler A, Douglas K, Eskola A, Green W, et al.
Faraday Discuss
. 2022 Oct;
238(0):700-740.
PMID: 36226887
No abstract available.