Adam Kirrander
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Explore the profile of Adam Kirrander including associated specialties, affiliations and a list of published articles.
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Articles
63
Citations
208
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Recent Articles
11.
Craciunescu L, Liane E, Kirrander A, Paterson M
J Chem Phys
. 2023 Dec;
159(12).
PMID: 38127380
Excited state van der Waals (vdW) potential energy surfaces (PESs) of the NO A2Σ+ + CO2X1Σg+ system are thoroughly investigated using coupled cluster theory and complete active space perturbation theory...
12.
Acheson K, Kirrander A
J Chem Theory Comput
. 2023 Sep;
19(18):6126-6138.
PMID: 37703098
We introduce automatic clustering as a computationally efficient tool for classifying and interpreting trajectories from simulations of photo-excited dynamics. Trajectories are treated as time-series data, with the features for clustering...
13.
Ziems K, Simmermacher M, Grafe S, Kirrander A
J Chem Phys
. 2023 Jul;
159(4).
PMID: 37493128
We investigate the role of Compton ionization in ultrafast non-resonant x-ray scattering using a molecular model system, which includes the ionization continuum via an orthonormalized plane wave ansatz. Elastic and...
14.
Chanbasha B, Costas M, Echeverria J, Eisenstein O, Greenhalgh M, Kennepohl P, et al.
Faraday Discuss
. 2023 Jul;
244(0):336-355.
PMID: 37477596
No abstract available.
15.
Bertram L, Weber P, Kirrander A
Faraday Discuss
. 2023 May;
244(0):269-293.
PMID: 37132432
The photoinduced ring-conversion reaction when cyclopentadiene (CP) is excited at 5.10 eV is simulated using surface-hopping semiclassical trajectories with XMS(3)-CASPT2(4,4)/cc-pVDZ electronic structure theory. In addition, PBE0/def2-SV(P) is employed for ground...
16.
Acheson K, Kirrander A
J Chem Theory Comput
. 2023 May;
19(10):2721-2734.
PMID: 37129988
An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimization in a trajectory basis. The method is applied to experimental data from X-ray scattering of the...
17.
Gabalski I, Sere M, Acheson K, Allum F, Boutet S, Dixit G, et al.
J Chem Phys
. 2022 Nov;
157(16):164305.
PMID: 36319419
We have observed details of the internal motion and dissociation channels in photoexcited carbon disulfide (CS) using time-resolved x-ray scattering (TRXS). Photoexcitation of gas-phase CS with a 200 nm laser...
18.
Coe J, Carrascosa A, Simmermacher M, Kirrander A, Paterson M
J Chem Theory Comput
. 2022 Oct;
18(11):6690-6699.
PMID: 36198067
We create an approach to efficiently calculate two-electron reduced density matrices (2-RDMs) using selected configuration interaction wavefunctions. This is demonstrated using the specific example of Monte Carlo configuration interaction (MCCI)....
19.
Carrascosa A, Coe J, Simmermacher M, Paterson M, Kirrander A
Phys Chem Chem Phys
. 2022 Oct;
24(39):24542-24552.
PMID: 36193799
X-ray scattering cross sections are calculated using a range of increasingly correlated methods: Hartree-Fock (HF), complete active space self-consistent field (CASSCF), Monte Carlo configuration interaction (MCCI), and full configuration interaction...
20.
Razmus W, Acheson K, Bucksbaum P, Centurion M, Champenois E, Gabalski I, et al.
Phys Chem Chem Phys
. 2022 Jun;
24(25):15416-15427.
PMID: 35707953
The structural dynamics of photoexcited gas-phase carbon disulfide (CS) molecules are investigated using ultrafast electron diffraction. The dynamics were triggered by excitation of the optically bright B(Σ) state by an...