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Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

Journal of chemical theory and computation, 2014-02, Vol.10 (2), p.789-804

2014

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Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

Chemical reviews, 2015-06, Vol.115 (12), p.5797-5890

2015

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A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics

The journal of physical chemistry letters, 2018-10, Vol.9 (20), p.6096-6102

Akimov, Alexey V

2018

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Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface

Journal of the American Chemical Society, 2014-01, Vol.136 (4), p.1599-1608

2014

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A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation

The Journal of chemical physics, 2019-09, Vol.151 (12)

2019

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Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation

The journal of physical chemistry letters, 2013-11, Vol.4 (22), p.3857-3864

2013

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What Makes the Photocatalytic CO2 Reduction on N‑Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics

Journal of the American Chemical Society, 2015-09, Vol.137 (35), p.11517-11525

2015

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Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics

The Journal of chemical physics, 2014-05, Vol.140 (19), p.194107-194107

2014

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Random to Chaotic Statistic Transformation in Low-Field Fano-Feshbach Resonances of Cold Thulium Atoms

Physical review letters, 2019-11, Vol.123 (21), p.213402-213402, Article 213402

2019

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Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics

Theoretical chemistry accounts, 2023-08, Vol.142 (8), Article 68

2023

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Coupling a Single Trapped Atom to a Nanoscale Optical Cavity

Science (American Association for the Advancement of Science), 2013-06, Vol.340 (6137), p.1202-1205

2013

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Generation of single optical plasmons in metallic nanowires coupled to quantum dots

Nature, 2007-11, Vol.450 (7168), p.402-406

2007

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Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts

Journal of physical chemistry. C, 2017-03, Vol.121 (12), p.6520-6532

2017

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The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package

International journal of quantum chemistry, 2023-04, Vol.123 (8), p.n/a

2023

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Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency

Journal of the American Chemical Society, 2013-06, Vol.135 (23), p.8682-8691

2013

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Criticality of Symmetry in Rational Design of Chalcogenide Perovskites

The journal of physical chemistry letters, 2018-01, Vol.9 (1), p.248-257

2018

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Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites

ACS energy letters, 2018-09, Vol.3 (9), p.2159-2166

2018

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Cation Effect on Hot Carrier Cooling in Halide Perovskite Materials

The journal of physical chemistry letters, 2017-09, Vol.8 (18), p.4439-4445

2017

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Resonant thermal energy transfer to magnons in a ferromagnetic nanolayer

Nature communications, 2020-08, Vol.11 (1), p.4130-4130, Article 4130

2020

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Dependence of Electron–Hole Recombination Rates on Charge Carrier Concentration: A Case Study of Nonadiabatic Molecular Dynamics in Graphitic Carbon Nitride Monolayers

Journal of physical chemistry. C, 2023-05, Vol.127 (19), p.9083-9096

2023

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Coherent Phonons in van der Waals MoSe2/WSe2 Heterobilayers

Nano letters, 2023-09, Vol.23 (17), p.8186-8193

2023

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Coherent magnetization precession in ferromagnetic (Ga,Mn)As induced by picosecond acoustic pulses

Physical review letters, 2010-09, Vol.105 (11), p.117204-117204, Article 117204

2010

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Large non-thermal contribution to picosecond strain pulse generation using the photo-induced phase transition in VO2

Nature communications, 2020-04, Vol.11 (1), p.1690-1690, Article 1690

2020

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High-Frequency Elastic Coupling at the Interface of van der Waals Nanolayers Imaged by Picosecond Ultrasonics

ACS nano, 2019-10, Vol.13 (10), p.11530-11537

2019

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Germanium-Vacancy Color Center in Diamond as a Temperature Sensor

ACS photonics, 2018-03, Vol.5 (3), p.765-770

2018

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Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics

Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface

A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation

Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation

What Makes the Photocatalytic CO2 Reduction on N‑Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics

Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics

Random to Chaotic Statistic Transformation in Low-Field Fano-Feshbach Resonances of Cold Thulium Atoms

Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics

Coupling a Single Trapped Atom to a Nanoscale Optical Cavity

Generation of single optical plasmons in metallic nanowires coupled to quantum dots

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts

The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package

Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency

Criticality of Symmetry in Rational Design of Chalcogenide Perovskites

Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites

Cation Effect on Hot Carrier Cooling in Halide Perovskite Materials

Resonant thermal energy transfer to magnons in a ferromagnetic nanolayer

Dependence of Electron–Hole Recombination Rates on Charge Carrier Concentration: A Case Study of Nonadiabatic Molecular Dynamics in Graphitic Carbon Nitride Monolayers

Coherent Phonons in van der Waals MoSe2/WSe2 Heterobilayers

Coherent magnetization precession in ferromagnetic (Ga,Mn)As induced by picosecond acoustic pulses

Large non-thermal contribution to picosecond strain pulse generation using the photo-induced phase transition in VO2

High-Frequency Elastic Coupling at the Interface of van der Waals Nanolayers Imaged by Picosecond Ultrasonics

Germanium-Vacancy Color Center in Diamond as a Temperature Sensor

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