Outputs (8)

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs (2016)
Journal Article
Curchod, B. F., Sisto, A., & Martínez, T. J. (2017). Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs. The Journal of Physical Chemistry A, 121(1), 265-276. https://doi.org/10.1021/acs.jpca.6b09962

The ultrafast decay dynamics of 4-(N,N-dimethylamino)benzonitrile (DMABN) following photoexcitation was studied with the ab initio multiple spawning (AIMS) method, combined with GPU-accelerated linear-response time-dependent density functional theory... Read More about Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs.

Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses (2016)
Journal Article
Mignolet, B., Curchod, B. F., & Martínez, T. J. (2016). Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. The Journal of Chemical Physics, 145(19), Article 191104. https://doi.org/10.1063/1.4967761

Attoscience is an emerging field where attosecond pulses or few cycle IR pulses are used to pump and probe the correlated electron-nuclear motion of molecules. We present the trajectory-guided eXternal Field Ab Initio Multiple Spawning (XFAIMS) metho... Read More about Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses.

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection (2016)
Journal Article
Mignolet, B., Curchod, B. F., & Martinez, T. J. (2016). Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection. Angewandte Chemie International Edition, 55(48), 14993-14996. https://doi.org/10.1002/anie.201607633

A fundamental tenet of statistical rate theories (such as transition state theory and RRKM) is the rapidity of vibrational relaxation. Excited-state reactions happen quite quickly (sub-picosecond) and thus can exhibit nonstatistical behavior. However... Read More about Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection.

An exact factorization perspective on quantum interferences in nonadiabatic dynamics (2016)
Journal Article
Curchod, B. F., Agostini, F., & Gross, E. (2016). An exact factorization perspective on quantum interferences in nonadiabatic dynamics. The Journal of Chemical Physics, 145(3), Article 034103. https://doi.org/10.1063/1.4958637

Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of the exact... Read More about An exact factorization perspective on quantum interferences in nonadiabatic dynamics.

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D-3 (2016)
Journal Article
Snyder Jr., J. W., Curchod, B. F., & Martinez, T. J. (2016). GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D-3. Journal of Physical Chemistry Letters, 7(13), 2444-2449. https://doi.org/10.1021/acs.jpclett.6b00970

Excited-state molecular dynamics is essential to the study of photochemical reactions, which occur under nonequilibrium conditions. However, the computational cost of such simulations has often dictated compromises between accuracy and efficiency. Th... Read More about GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D-3.

Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands (2016)
Journal Article
Marmier, M., Cecot, G., Curchod, B. F., Pattison, P., Solari, E., Scopelliti, R., & Severin, K. (2016). Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands. Dalton Transactions, 45(20), 8422-8427. https://doi.org/10.1039/c6dt01288d

Dinuclear clathrochelate complexes are easily accessible by reaction of zinc(II) triflate or cobalt(II) nitrate with arylboronic acids and phenoldioximes. The utilization of brominated arylboronic acids and/or brominated phenoldioximes allows prepari... Read More about Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands.

Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes (2016)
Journal Article
Curchod, B. F., Rauer, C., Marquetand, P., Gonzalez, L., & Martinez, T. J. (2016). Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. The Journal of Chemical Physics, 144(10), Article 101102. https://doi.org/10.1063/1.4943571

Full multiple spawning is a formally exact method to describe the excited-state dynamics of molecular systems beyond the Born-Oppenheimer approximation. However, it has been limited until now to the description of radiationless transitions taking pla... Read More about Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes.

Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cells. (2016)
Journal Article
Mathew, S., Astani, N. A., Curchod, B. F., Delcamp, J. H., Marszalek, M., Frey, J., …Graetzel, M. (2016). Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cells. Journal of Materials Chemistry A: materials for energy and sustainability, 4(6), 2332-2339. https://doi.org/10.1039/c5ta08728g

An ullazine unit was employed as a donor moiety in a donor–π–acceptor (D–π–A) motif, employing the porphyrin macrocycle as a π-system. Synthesis of this ullazine–porphyrin dyad containing sensitizer (SM63) was achieved and an investigation of the ele... Read More about Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cells..