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The IPEA dilemma in CASPT2

Chemical science (Cambridge), 2017, Vol.8 (2), p.1482-1499

2017

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Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene

Chemistry : a European journal, 2018-04, Vol.24 (20), p.5379-5387

2018

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Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (26), p.1396-13915

2019

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Photodynamics of the Molecular Ruby [Cr(ddpd) 2 ] 3

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4), p.1668

2023

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The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes

JACS Au, 2021-08, Vol.1 (8), p.1116-1140

2021

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New compact density matrix averaged ANO basis sets for relativistic calculations

The Journal of chemical physics, 2018-11, Vol.149 (19), p.194102-194102

2018

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Efficient Reverse Intersystem Crossing in Carbene‐Copper‐Amide TADF Emitters via an Intermediate Triplet State

Angewandte Chemie International Edition, 2023-04, Vol.62 (15), p.e202217620-n/a

International ed. in English, 2023

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Surface Hopping Dynamics on Vibronic Coupling Models

Accounts of chemical research, 2021-10, Vol.54 (20), p.3760-3771

2021

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Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters

The Journal of chemical physics, 2014-04, Vol.140 (16), p.161103-161103

2014

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Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium() complex II. Elucidating triplet-to-singlet excited-state dynamics

Chemical science (Cambridge), 2021-08, Vol.12 (32), p.1791-181

2021

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peri-Acenoacene Ribbons with Zigzag BN-Doped Peripheries

Journal of the American Chemical Society, 2022-11, Vol.144 (47), p.21470-21484

2022

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Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer

Inorganic chemistry, 2020-10, Vol.59 (20), p.14666-14678

2020

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Correction to “The ANO‑R Basis Set”

Journal of chemical theory and computation, 2021-05, Vol.17 (5), p.3233-3234

2021

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Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Chemical science (Cambridge), 2023-02, Vol.14 (6), p.1491-152

2023

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Singlet and Triplet Pathways Determine the Thermal Z/E Isomerization of an Arylazopyrazole-Based Photoswitch

The journal of physical chemistry letters, 2023-10, Vol.14 (40), p.8956-8961

2023

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Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2‑Nitronaphthalene

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.3205-3217

2018

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Bifurcation of Excited-State Population Leads to Anti-Kasha Luminescence in a Disulfide-Decorated Organometallic Rhenium Photosensitizer

Journal of the American Chemical Society, 2024-04, Vol.146 (16), p.11272-11288

2024

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Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale

ChemPhotoChem, 2019-09, Vol.3 (9), p.833-845

2019

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Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion

The journal of physical chemistry letters, 2015-08, Vol.6 (15), p.3006-3011

2015

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Efficient Reverse Intersystem Crossing in Carbene‐Copper‐Amide TADF Emitters via an Intermediate Triplet State

Angewandte Chemie, 2023-04, Vol.135 (15), p.n/a

2023

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Photodynamics of the Molecular Ruby [Cr[sub.2]][sup.3+]

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4)

2023

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The IPEA dilemma in CASPT2Electronic supplementary information (ESI) available: Original data (Table S1) and additional comments for the literature survey; note on symmetry (Table S2), geometries (Table S3), data (Tables S4-S6) and comments (Section S2) for calculations on di-/triatomic molecules; results (Tables S7-S25) and comments (Section S3) for calculations on the organic molecular data set. See DOI: 10.1039/c6sc03759c

2017-01

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The IPEA dilemma in CASPT2† †Electronic supplementary information (ESI) available: Original data (Table S1) and additional comments for the literature survey; note on symmetry (Table S2), geometries (Table S3), data (Tables S4–S6) and comments (Section S2) for calculations on di-/triatomic molecules; results (Tables S7–S25) and comments (Section S3) for calculations on the organic molecular data set. See DOI: 10.1039/c6sc03759c Click here for additional data file

Chemical science (Cambridge), 2016-09, Vol.8 (2), p.1482-1499

2016

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Spin–orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane

Chemical physics, 2012-10, Vol.407, p.39-45

2012

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Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method

Physical review. A, Atomic, molecular, and optical physics, 2012-01, Vol.85 (1), Article 012505

2012

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The IPEA dilemma in CASPT2

Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene

Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene

Photodynamics of the Molecular Ruby [Cr(ddpd) 2 ] 3

The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes

New compact density matrix averaged ANO basis sets for relativistic calculations

Efficient Reverse Intersystem Crossing in Carbene‐Copper‐Amide TADF Emitters via an Intermediate Triplet State

Surface Hopping Dynamics on Vibronic Coupling Models

Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters

Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium() complex II. Elucidating triplet-to-singlet excited-state dynamics

peri-Acenoacene Ribbons with Zigzag BN-Doped Peripheries

Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer

Correction to “The ANO‑R Basis Set”

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Singlet and Triplet Pathways Determine the Thermal Z/E Isomerization of an Arylazopyrazole-Based Photoswitch

Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2‑Nitronaphthalene

Bifurcation of Excited-State Population Leads to Anti-Kasha Luminescence in a Disulfide-Decorated Organometallic Rhenium Photosensitizer

Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale

Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion

Efficient Reverse Intersystem Crossing in Carbene‐Copper‐Amide TADF Emitters via an Intermediate Triplet State

Photodynamics of the Molecular Ruby [Cr[sub.2]][sup.3+]

Spin–orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane

Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method

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