All Outputs (89)

On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory (2024)
Journal Article
Taylor, J. T., Tozer, D. J., & Curchod, B. F. E. (2024). On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 128(27), 5314-5320. https://doi.org/10.1021/acs.jpca.4c02503

Regions of nuclear-configuration space away from the Franck–Condon geometry can prove problematic for some electronic structure methods, given the propensity of such regions to possess conical intersections, i.e., (highly connected) points of degener... Read More about On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory.

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2). (2023)
Journal Article
Taylor, J. T., Tozer, D. J., & Curchod, B. F. E. (2023). On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2). The Journal of Chemical Physics, 159(21), Article 214115. https://doi.org/10.1063/5.0176140

Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of conical inter... Read More about On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)..

From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom (2022)
Journal Article
Klimash, A., Prlj, A., Yufit, D., Mallick, A., Curchod, B., McGonigal, P., Skabara, P., & Etherington, M. (2022). From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(25), 9484-9491. https://doi.org/10.1039/d2tc01737g

Control of the delayed emission of organic compounds is an important factor in the development of new display technology and for the emerging use of organic emitters in sensing and fluorescence microscopy. In particular, there is a need to understand... Read More about From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom.

Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane (2022)
Journal Article
Ji, L., Riese, S., Schmiedel, A., Holzapfel, M., Fest, M., Nitsch, J., Curchod, B. F., Friedrich, A., Wu, L., Al Mamari, H. H., Hammer, S., Pflaum, J., Fox, M. A., Tozer, D. J., Finze, M., Lambert, C., & Marder, T. B. (2022). Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane. Chemical Science, 13, 5205-5219. https://doi.org/10.1039/d1sc06867a

Reversible conversion between excited-states plays an important role in many photophysical phenomena. Using 1-(pyren-2′-yl)-o-carborane as a model, we studied the photoinduced reversible charge-transfer (CT) process and the thermodynamic equilibrium... Read More about Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane.

Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways (2022)
Journal Article
Turley, A., Saha, P., Danos, A., Bismillah, A., Monkman, A., Yufit, D., Curchod, B., Etherington., M., & McGonigal, P. (2022). Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways. Angewandte Chemie International Edition, 61(24), Article e202202193. https://doi.org/10.1002/anie.202202193

Herein, we expose how the antagonistic relationship between solid-state luminescence and photocyclization of oligoaryl alkenes chromophores is modulated by the conjugation length of their alkenyl backbones. Heptaaryl cycloheptatriene molecular rotors... Read More about Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways.

Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron (2022)
Journal Article
Clarke, C. J., Gibbard, J. A., Hutton, L., Verlet, J. R., & Curchod, B. F. (2022). Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron. Nature Communications, 13(1), Article 937. https://doi.org/10.1038/s41467-022-28582-4

The photochemistry of pyruvic acid has attracted much scientific interest because it is believed to play critical roles in atmospheric chemistry. However, under most atmospherically relevant conditions, pyruvic acid deprotonates to form its conjugate... Read More about Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron.

A photochemical reaction in different theoretical representations (2022)
Journal Article
Ibele, L. M., Curchod, B. F., & Agostini, F. (2022). A photochemical reaction in different theoretical representations. The Journal of Physical Chemistry A, 126(7), 1263-1281. https://doi.org/10.1021/acs.jpca.1c09604

The Born–Oppenheimer picture has forged our representation and interpretation of photochemical processes, from photoexcitation down to the passage through a conical intersection, a funnel connecting different electronic states. In this work, we analy... Read More about A photochemical reaction in different theoretical representations.

Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step? (2021)
Journal Article
Anstöter, C. S., Curchod, B. F., & Verlet, J. R. (2022). Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?. Physical Chemistry Chemical Physics, 24(3), 1305-1309. https://doi.org/10.1039/d1cp05259d

Photoactive proteins typically rely on structural changes in a small chromophore to initiate a biological response. While these changes often involve isomerization as the “primary step”, preceding this is an ultrafast relaxation of the molecular fram... Read More about Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?.

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds (2021)
Journal Article
Prlj, A., Marsili, E., Hutton, L., Hollas, D., Shchepanovska, D., Glowacki, D. R., Slavíček, P., & Curchod, B. F. (2022). Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds. ACS Earth and Space Chemistry, 6(1), 207-217. https://doi.org/10.1021/acsearthspacechem.1c00355

Characterizing the photochemical reactivity of transient volatile organic compounds (VOCs) in our atmosphere begins with a proper understanding of their abilities to absorb sunlight. Unfortunately, the photoabsorption cross-sections for a large numbe... Read More about Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds.

Dynamics near a conical intersection - a diabolical compromise for the approximations of ab initio multiple spawning (2021)
Journal Article
Ibele, L. M., & Curchod, B. F. (2021). Dynamics near a conical intersection - a diabolical compromise for the approximations of ab initio multiple spawning. The Journal of Chemical Physics, 155(17), Article 174119. https://doi.org/10.1063/5.0071376

Full multiple spawning (FMS) offers an exciting framework for the development of strategies to simulate the excited-state dynamics of molecular systems. FMS proposes to depict the dynamics of nuclear wavepackets by using a growing set of traveling mu... Read More about Dynamics near a conical intersection - a diabolical compromise for the approximations of ab initio multiple spawning.

Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules (2021)
Journal Article
Marsili, E., Prlj, A., & Curchod, B. F. (2021). Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. Physical Chemistry Chemical Physics, 23(23), 12945-12949. https://doi.org/10.1039/d1cp02185k

Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its n... Read More about Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules.

Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics (2021)
Journal Article
Vindel-Zandbergen, P., Ibele, L., Ha, J.-K., Min, S. K., Curchod, B. F., & Maitra, N. (2021). Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics. Journal of Chemical Theory and Computation, 17(7), 3852-3862. https://doi.org/10.1021/acs.jctc.1c00346

We present a detailed study of the decoherence correction to surface hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and the same electronic struct... Read More about Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics.

AIMSWISS—Ab initio multiple spawning with informed stochastic selections (2021)
Journal Article
Lassmann, Y., & Curchod, B. F. (2021). AIMSWISS—Ab initio multiple spawning with informed stochastic selections. The Journal of Chemical Physics, 154(21), https://doi.org/10.1063/5.0052118

Ab initio multiple spawning (AIMS) offers a reliable strategy to describe the excited-state dynamics and nonadiabatic processes of molecular systems. AIMS represents nuclear wavefunctions as linear combinations of traveling, coupled Gaussians called... Read More about AIMSWISS—Ab initio multiple spawning with informed stochastic selections.

Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation (2021)
Journal Article
Shchepanovska, D., Shannon, R. J., Curchod, B. F., & Glowacki, D. R. (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), 3473-3488. https://doi.org/10.1021/acs.jpca.1c01260

We propose and test an extension of the energy-grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables us to model the competition between stepwise collisional relaxation and ki... Read More about Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation.

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane (2021)
Journal Article
Ibele, L. M., Lassmann, Y., Martinez, T. J., & Curchod, B. F. (2021). Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane. The Journal of Chemical Physics, 154, Article 104110. https://doi.org/10.1063/5.0045572

Ab Initio Multiple Spawning (AIMS) simulates the excited-state dynamics of molecular systems by representing nuclear wavepackets in a basis of coupled traveling Gaussian functions, called trajectory basis functions (TBFs). New TBFs are spawned when n... Read More about Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane.

Full and Ab Initio Multiple Spawning (2020)
Book Chapter
Curchod, B. F. (2020). Full and Ab Initio Multiple Spawning. In L. González, & L. Roland (Eds.), Quantum Chemistry and Dynamics of Excited States. Wiley. https://doi.org/10.1002/9781119417774.ch14

Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters (2020)
Journal Article
Salah, L., Etherington, M., Shuaib, A., Danos, A., Nazeer, A., Ghazal, B., Prlj, A., Turley, A., Mallick, A., McGonigal, P., Curchod, B., Monkman, A., & Makhseed, S. (2021). Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters. Journal of Materials Chemistry C Materials for optical and electronic devices, 9(1), 189-198. https://doi.org/10.1039/d0tc04222f

Ideal emitters for organic light-emitting diodes (OLEDs) are capable of efficiently harvesting non-emissive triplet states, have high colour stabilities, and possess high photoluminescence quantum yields (PLQYs). Maintaining colour stability and PLQY... Read More about Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters.

SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics (2020)
Journal Article
Curchod, B. F., Glover, W., & Martinez, T. (2020). SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry A, 124(30), 6133-6143. https://doi.org/10.1021/acs.jpca.0c04113

Ab initio multiple spawning provides a powerful and accurate way of describing the excited-state dynamics of molecular systems, whose strength resides in the proper description of coherence effects during nonadiabatic processes thanks to the coupling... Read More about SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics.

Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening (2020)
Journal Article
Pathak, S., Ibele, L. M., Boll, R., Callegari, C., Demidovich, A., Erk, B., Feifel, R., Forbes, R., Di Fraia, M., Giannessi, L., Hansen, C. S., Holland, D. M., Ingle, R. A., Mason, R., Plekan, O., Prince, K. C., Rouzée, A., Squibb, R. J., Tross, J., Ashfold, M. N., …Rolles, D. (2020). Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening. Nature Chemistry, 12, 795-800. https://doi.org/10.1038/s41557-020-0507-3

Photoinduced isomerization reactions lie at the heart of many chemical processes in nature. The mechanisms of such reactions are determined by a delicate interplay of coupled electronic and nuclear dynamics occurring on the femtosecond scale, followe... Read More about Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening.

On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds (2020)
Journal Article
Prlj, A., Ibele, L. M., Marsili, E., & Curchod, B. F. (2020). On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds. Journal of Physical Chemistry Letters, 11(14), 5418-5425. https://doi.org/10.1021/acs.jpclett.0c01439

Volatile organic compounds (VOC) are ubiquitous atmospheric molecules that generate a complex network of chemical reactions in the troposphere, often triggered by the absorption of sunlight. Understanding the VOC composition of the atmosphere relies... Read More about On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds.