Skip to main content

Research Repository

Advanced Search

Outputs (88)

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., …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., …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., …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., …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, 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., 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.

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., …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., …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.

A Molecular Perspective on Tully Models for Nonadiabatic Dynamics (2020)
Journal Article
Ibele, L. M., & Curchod, B. F. (2020). A Molecular Perspective on Tully Models for Nonadiabatic Dynamics. Physical Chemistry Chemical Physics, 22(27), 15183-15196. https://doi.org/10.1039/d0cp01353f

Over the past decades, an important number of methods have been developed to simulate the nonadiabatic dynamics of molecules, that is, the dynamics of molecules beyond the Born–Oppenheimer approximation. These nonadiabatic methods differ in the way t... Read More about A Molecular Perspective on Tully Models for Nonadiabatic Dynamics.

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.

Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore (2020)
Journal Article
Anstöter, C. S., Curchod, B. F., & Verlet, J. R. (2020). Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore. Nature Communications, 11(1), Article 2827. https://doi.org/10.1038/s41467-020-16667-x

Understanding the connection between the motion of the nuclei in a molecule and the rearrangement of its electrons lies at the heart of chemistry. While many experimental methods have been developed to probe either the electronic or the nuclear struc... Read More about Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore.

Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N‐Heterocyclic Olefins (2019)
Journal Article
Eymann, L. Y., Varava, P., Shved, A. M., Curchod, B. F., Liu, Y., Planes, O. M., …Severin, K. (2019). Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N‐Heterocyclic Olefins. Journal of the American Chemical Society, 141(3), 17112-17116. https://doi.org/10.1021/jacs.9b10660

The reaction of nitrous oxide (N2O) with N-heterocyclic olefins (NHOs) results in cleavage of the N–O bond and formation of azo-bridged NHO dimers. The latter represent very electron-rich compounds with a low ionization energy. Cyclic voltammetry stu... Read More about Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N‐Heterocyclic Olefins.

Excited-State Dynamics of Molecules with Classically-Driven Trajectories and Gaussians (2019)
Journal Article
Ibele, L. M., Nicolson, A. J., & Curchod, B. F. (2020). Excited-State Dynamics of Molecules with Classically-Driven Trajectories and Gaussians. Molecular Physics, 118(8), Article e1665199. https://doi.org/10.1080/00268976.2019.1665199

Simulating the dynamics of a molecule initiated in an excited electronic state constitutes a rather challenging task for theoretical and computational chemistry, as such dynamics leads to a strong coupling between nuclear motion and electronic states... Read More about Excited-State Dynamics of Molecules with Classically-Driven Trajectories and Gaussians.

Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping (2019)
Journal Article
Mignolet, B., & Curchod, B. F. (2019). Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping. The Journal of Physical Chemistry A, 123(16), 3582-3591. https://doi.org/10.1021/acs.jpca.9b00940

Trajectory surface hopping and ab initio multiple spawning are two commonly em ployed methods for simulating the excited-state dynamics of molecules. Trajectory surface hopping portrays the dynamics of nuclear wavepackets by a swarm of indepen dent c... Read More about Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping.

Different Flavors of Nonadiabatic Molecular Dynamics (2019)
Journal Article
Agostini, F., & Curchod, B. F. (2019). Different Flavors of Nonadiabatic Molecular Dynamics. WIREs: Computational Molecular Science, 9(5), Article e1417. https://doi.org/10.1002/wcms.1417

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of molecules and their reactivity, partly because it introduces a somewhat simplified representation of the molecular wavefunction. However, when a molecule absorbs lig... Read More about Different Flavors of Nonadiabatic Molecular Dynamics.

Steering the outcome of a photochemical reaction - an in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses (2019)
Journal Article
Mignolet, B., & Curchod, B. F. (2019). Steering the outcome of a photochemical reaction - an in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses. The Journal of Chemical Physics, 150(10), Article 101101. https://doi.org/10.1063/1.5089124

We propose a pump-dump control scheme using sub-10 fs pulses to enhance the photochemical formation of the three-membered C–S–O ring oxathiirane from the parent H2CSO sulfine molecule. The ultrashort nature of the pulses is essential to promptly alte... Read More about Steering the outcome of a photochemical reaction - an in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses.

Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine (2019)
Journal Article
Duchi, M., O'Hagan, M., Kumar, R., Bennie, S., Galan, M. C., Curchod, B. F., & Oliver, T. (2019). Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine. Physical Chemistry Chemical Physics, 21(26), 14407-14417. https://doi.org/10.1039/c8cp07864e

An understanding of the initial photoexcited states of DNA is essential to unravelling deleterious photoinduced chemical reactions and the intrinsic ultrafast photoprotection of the genetic code for all life. In our combined experimental and theoreti... Read More about Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine.

Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes (2019)
Journal Article
Keane, T., Rees, T. W., Baranoff, E. D., & Curchod, B. F. (2019). Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes. Journal of Materials Chemistry C Materials for optical and electronic devices, 7(22), 6564--6570. https://doi.org/10.1039/c8tc06403b

In this work, we investigate the factors influencing the shape of the low-energy tail of the absorption spectrum of a homoleptic biscyclometalated ruthenium complex with terdentate ligands [Rees et al., Inorganic Chemistry, 2017, 56, 9903] by combini... Read More about Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes.

Sub-Femtosecond Stark Control of Molecular Photoexcitation With Near Single-Cycle Pulses (2019)
Journal Article
Mignolet, B., Curchod, B., Remacle, R., & Martínez, T. (2019). Sub-Femtosecond Stark Control of Molecular Photoexcitation With Near Single-Cycle Pulses. Journal of Physical Chemistry Letters, 10(4), 742-747. https://doi.org/10.1021/acs.jpclett.8b03814

Electric fields can tailor molecular potential energy surfaces by interaction with the electronic state-dependent molecular dipole moment. Recent developments in optics have enabled the creation of ultra-short few-cycle optical pulses with precise co... Read More about Sub-Femtosecond Stark Control of Molecular Photoexcitation With Near Single-Cycle Pulses.

Photoelectron Spectroscopy of the Hexafluorobenzene Cluster Anions: (C₆F₆)<sub>n</sub><sup>−</sup> (n = 1 – 5) and I<sup>−</sup>(C₆F₆) (2019)
Journal Article
Rogers, J. P., Anstöter, C. S., Bull, J. N., Curchod, B. F., & Verlet, J. R. (2019). Photoelectron Spectroscopy of the Hexafluorobenzene Cluster Anions: (C₆F₆)n− (n = 1 – 5) and I−(C₆F₆). The Journal of Physical Chemistry A, 123(8), 1602-1612. https://doi.org/10.1021/acs.jpca.8b11627

Frequency-resolved (2D) photoelectron (PE) spectra of the anionic clusters (C6F6)n–, for n = 1–5, and time-resolved PE spectra of I–C6F6 are presented using a newly built instrument and supported by electronic structure calculations. From the 2D PE s... Read More about Photoelectron Spectroscopy of the Hexafluorobenzene Cluster Anions: (C₆F₆)<sub>n</sub><sup>−</sup> (n = 1 – 5) and I<sup>−</sup>(C₆F₆).

Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction (2019)
Journal Article
Agostini, F., Gross, E., & Curchod, B. F. (2019). Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction. Computational and Theoretical Chemistry, 1151, 99-106. https://doi.org/10.1016/j.comptc.2019.01.021

We address the problem of electron-nuclear entanglement in time-dependent molecular wavefunctions, key quantities of quantum nonadiabatic molecular dynamics. The most natural way of tackling this question consists in comparing the nonadiabatic dynami... Read More about Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction.

Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes (2018)
Journal Article
Chadwick, M., Curchod, B. F., Scopelliti, R., Fadaei Tirani, F., Solari, E., & Severin, K. (2019). Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes. Angewandte Chemie International Edition, 58(6), 1764-1767. https://doi.org/10.1002/anie.201813780

Azoimidazolium dyes were used as precursors for mesoionic carbene ligands (Azo‐MICs). The properties of these ligands were examined by synthesizing RhI, AuI, and PdII complexes. Experimental (NMR, IR) and theoretical investigations show that Azo‐MICs... Read More about Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes.

CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects (2018)
Journal Article
Curchod, B. F., Agostini, F., & Tavernelli, I. (2018). CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects. The European Physical Journal B, 91(7), Article 168. https://doi.org/10.1140/epjb/e2018-90149-x

Upon photoexcitation by a short light pulse, molecules can reach regions of the configuration space characterized by strong nonadiabaticity, where the motion of the nuclei is strongly coupled to the motion of the electrons. The subtle interplay betwe... Read More about CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects.

When the Exact Factorization Meets Conical Intersections.. (2018)
Journal Article
Agostini, F., & Curchod, B. F. (2018). When the Exact Factorization Meets Conical Intersections.. The European Physical Journal B, 91(7), Article 141. https://doi.org/10.1140/epjb/e2018-90117-6

Capturing nuclear dynamics through conical intersections is pivotal to understand the fate of photoexcited molecules. The concept of a conical intersection, however, belongs to a specific definition of the electronic states, within a Born–Huang repre... Read More about When the Exact Factorization Meets Conical Intersections...

TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter (2018)
Book Chapter
Agostini, F., Curchod, B. F., Vuilleumier, R., Tavernelli, I., & Gross, E. (2018). TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter. In W. Andreoni, & S. Yip (Eds.), Handbook of materials modeling : methods : theory and modeling (1-47). Springer Verlag. https://doi.org/10.1007/978-3-319-44677-6_43

Time-dependent density functional theory (TDDFT) is currently the most efficient approach allowing to describe electronic dynamics in complex systems, from isolated molecules to the condensed phase. TDDFT has been employed to investigate an extremely... Read More about TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter.

On the Importance of Initial Conditions for Excited-State Dynamics (2018)
Journal Article
Suchan, J., Hollas, D., Curchod, B. F., & Slavicek, P. (2018). On the Importance of Initial Conditions for Excited-State Dynamics. Faraday Discussions, 212, 307-330. https://doi.org/10.1039/c8fd00088c

Photodynamical simulations are increasingly used for exploring photochemical mechanisms and interpreting laser experiments. The vast majority of ab initio excited-state simulations are performed within semiclassical, trajectory-based approaches. Apar... Read More about On the Importance of Initial Conditions for Excited-State Dynamics.

A walk through the approximations of ab initio multiple spawning (2018)
Journal Article
Mignolet, B., & Curchod, B. F. (2018). A walk through the approximations of ab initio multiple spawning. The Journal of Chemical Physics, 148(13), Article 134110. https://doi.org/10.1063/1.5022877

Full multiple spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical trajectories. Th... Read More about A walk through the approximations of ab initio multiple spawning.

Ab Initio Nonadiabatic Quantum Molecular Dynamics (2018)
Journal Article
Curchod, B. F., & Martínez, T. J. (2018). Ab Initio Nonadiabatic Quantum Molecular Dynamics. Chemical Reviews, 118(7), 3305-3336. https://doi.org/10.1021/acs.chemrev.7b00423

The Born–Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for much of our pictorial understanding of chemical phenomena. However, this approximation breaks... Read More about Ab Initio Nonadiabatic Quantum Molecular Dynamics.

Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere (2017)
Journal Article
McGillen, M. R., Curchod, B. F., Chhantyal-Pun, R., Beames, J. M., Watson, N., Khan, M. A. H., …Orr-Ewing, A. J. (2017). Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere. ACS Earth and Space Chemistry, 1(10), 664-672. https://doi.org/10.1021/acsearthspacechem.7b00108

Ozonolysis, the mechanism by which alkenes are oxidized by ozone in the atmosphere, produces a diverse family of oxidants known as Criegee intermediates (CIs). Using a combination of newly acquired laboratory data and global atmospheric chemistry and... Read More about Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere.

Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies (2017)
Journal Article
Bennie, S. J., Curchod, B. F., Manby, F. R., & Glowacki, D. R. (2017). Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies. Journal of Physical Chemistry Letters, 8(22), 5559-5565. https://doi.org/10.1021/acs.jpclett.7b02500

The calculation of accurate excitation energies using ab initio electronic structure methods such as standard equation of motion coupled cluster singles and doubles (EOM-CCSD) has been cost prohibitive for large systems. In this work, we use a simple... Read More about Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies.

Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex (2017)
Journal Article
Marroux, H. J., Curchod, B. F., Faradji, C. A., Shuttleworth, T. A., Sparkes, H. A., Pringle, P. G., & Orr-Ewing, A. J. (2017). Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex. Angewandte Chemie International Edition, 56(44), 13713-13716. https://doi.org/10.1002/anie.201707508

Ultrafast, reversible intersystem crossing (ISC) is reported under ambient conditions for the electronic ground state of the pentacoordinate cobalt nitrosyl complexes, [CoX2(NO)(PMePh2)2] (X=Cl, Br), in solution. ISCs on such short timescales are mor... Read More about Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex.

Ultrafast isomerization in acetylene dication after carbon K-shell ionization (2017)
Journal Article
Li, Z., Inhester, L., Liekhus-Schmaltz, C., Curchod, B. F., Snyder, J. W., Medvedev, N., …Martinez, T. J. (2017). Ultrafast isomerization in acetylene dication after carbon K-shell ionization. Nature Communications, 8(1), Article 453. https://doi.org/10.1038/s41467-017-00426-6

Ultrafast proton migration and isomerization are key processes for acetylene and its ions. However, the mechanism for ultrafast isomerization of acetylene [HCCH]2+ to vinylidene [H2CC]2+ dication remains nebulous. Theoretical studies show a large pot... Read More about Ultrafast isomerization in acetylene dication after carbon K-shell ionization.

Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes. (2017)
Journal Article
Rees, T. W., Liao, J., Sinopoli, A., Male, L., Calogero, G., Curchod, B. F., & Baranoff, E. (2017). Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes. Inorganic Chemistry, 56(16), 9903-9912. https://doi.org/10.1021/acs.inorgchem.7b01412

A series of six homoleptic bis-cyclometalated ruthenium complexes, Ru(N^N^C)2, is reported where N^N^C is a 6-(2,4-difluoro-3-R3-phenyl)-4-R2-4′-R1-2,2′-bipyridine with R3 = −H or −CF3 and R2 and R1 = −COOEt or −CF3. An effective synthesis of the lig... Read More about Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes..

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory (2017)
Journal Article
Micciarelli, M., Curchod, B., Bonella, S., Altucci, C., Valadan, M., Rothlisberger, U., & Tavernelli, I. (2017). Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 121(20), 3909-3917. https://doi.org/10.1021/acs.jpca.6b12799

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response... Read More about Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory.

On the Dynamics through a Conical Intersection (2017)
Journal Article
Curchod, B. F., & Agostini, F. (2017). On the Dynamics through a Conical Intersection. Journal of Physical Chemistry Letters, 8(4), 831-837. https://doi.org/10.1021/acs.jpclett.7b00043

Conical intersections represent critical topological features of potential energy surfaces and open ultrafast nonradiative deactivation channels for photoexcited molecules. In the following, we investigate how this funneling picture is transposed in... Read More about On the Dynamics through a Conical Intersection.

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..

Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs (2015)
Journal Article
Wang, Y., Sun, N., Curchod, B. F., Male, L., Ma, D., Fan, J., …Baranoff, E. (2016). Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs. Journal of Materials Chemistry C Materials for optical and electronic devices, 4(17), 3738-3746. https://doi.org/10.1039/c5tc02355f

The use of electron-withdrawing substituents on the orthometalated phenyl ring is a common strategy to blue shift the emission of cyclometalated iridium complexes by stabilizing the highest occupied molecular orbital (HOMO), that is, increasing the o... Read More about Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs.

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine (2015)
Journal Article
Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2015). Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. ChemPhysChem, 16(10), 2127-2133. https://doi.org/10.1002/cphc.201500190

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4‐hydroxyacridine was investigated. All calculations were performed within the framew... Read More about Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.

Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. (2015)
Journal Article
Prlj, A., Curchod, B. F., & Corminboeuf, C. (2015). Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. Physical Chemistry Chemical Physics, 17(22), 14719-14730. https://doi.org/10.1039/c5cp01429h

The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units, such as thiophene and its oligomers, is as challenging as it is contentious. A comprehensive excited state dynamics anal... Read More about Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems..

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter (2014)
Journal Article
Frey, J., Curchod, B. F., Scopelliti, R., Tavernelli, I., Rothlisberger, U., Nazeeruddin, M. K., & Baranoff, E. (2014). Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter. Dalton Transactions, 43(15), 5667-5679. https://doi.org/10.1039/c3dt52739e

FIrpic: archetypal blue phosphorescent emitter for electroluminescence. (2014)
Journal Article
Baranoff, E., & Curchod, B. F. (2015). FIrpic: archetypal blue phosphorescent emitter for electroluminescence. Dalton Transactions, 44(18), 8318-8329. https://doi.org/10.1039/c4dt02991g

FIrpic is the most investigated bis-cyclometallated iridium complex in particular in the context of organic light emitting diodes (OLEDs) because of its attractive sky-blue emission, high emission efficiency, and suitable energy levels. In this Persp... Read More about FIrpic: archetypal blue phosphorescent emitter for electroluminescence..

Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation (2014)
Journal Article
de Carvalho, F. F., Curchod, B. F., Penfold, T. J., & Tavernelli, I. (2014). Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation. The Journal of Chemical Physics, 140(14), Article 144103. https://doi.org/10.1063/1.4870010

Using an approach based upon a set of auxiliary many-electron wavefunctions we present a rigorous derivation of spin-orbit coupling (SOC) within the framework of linear-response time-dependent density functional theory (LR-TDDFT). Our method is based... Read More about Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation.

Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. (2014)
Journal Article
Mathew, S., Yella, A., Gao, P., Humphry-Baker, R., Curchod, B. F., Ashari-Astani, N., …Graetzel, M. (2014). Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. Nature Chemistry, 6(3), 242-247. https://doi.org/10.1038/nchem.1861

Dye-sensitized solar cells have gained widespread attention in recent years because of their low production costs, ease of fabrication and tunable optical properties, such as colour and transparency. Here, we report a molecularly engineered porphyrin... Read More about Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers..

Nonadiabatic Molecular Dynamics Based on Trajectories (2013)
Journal Article
de Carvalho, F. F., Bouduban, M. E., Curchod, B. F., & Tavernelli, I. (2013). Nonadiabatic Molecular Dynamics Based on Trajectories. Entropy, 16(1), 62-85. https://doi.org/10.3390/e16010062

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods ba... Read More about Nonadiabatic Molecular Dynamics Based on Trajectories.

Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes (2012)
Journal Article
Baranoff, E., Curchod, B. F., Frey, J., Scopelliti, R., Kessler, F., Tavernelli, I., …Nazeeruddin, M. K. (2012). Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes. Inorganic Chemistry, 51(1), 215-224. https://doi.org/10.1021/ic202162q