Lista de obras -

A Plausible Mechanism of Uracil Photohydration Involves an Unusual Intermediate

scientific article published in 2022

Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)<sub>3</sub> and Water on OH/Si(111)

artículo científico publicado en 2022

Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin-Flip TD-DFT

artículo científico publicado en 2019

Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method

artículo científico publicado en 2021

Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors

scientific article published on 16 April 2019

Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks

artículo científico publicado en 2019

Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process

artículo científico publicado en 2022

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

artículo científico publicado en 2019

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

scientific article published on 01 September 2018

Entangled iodine and hydrogen peroxide formation in ice

artículo científico publicado en 2020

Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT

scientific article published on 24 January 2019

Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

artículo científico publicado en 2021

Green's function of the Smoluchowski equation with reaction sink: Application to geminate and bulk recombination reactions

artículo científico publicado en 2020

How Beneficial Is the <i>Explicit</i> Account of Doubly-Excited Configurations in Linear Response Theory?

artículo científico publicado en 2021

Ligand-specific Dissolution of Iron Oxides in Frozen Solutions

scientific article published on 14 November 2018

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids

artículo científico publicado en 2021

One-Dimensional Projection of Collective Variables for Effective Sampling of Complex Chemical Reaction Coordinates.

artículo científico publicado en 2018

Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet-Triplet Energy Gaps

scientific article published on 05 September 2019

Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory method

scientific article published on 27 July 2020

Sulfuric Acid Formation via H2SO3 Oxidation by H2O2 in the Atmosphere

scientific article published on 19 September 2019

Thermal decomposition mechanisms of methylamine, ethylamine, and 1-propylamine on Si(100)-2 × 1 surface ⬇️

artículo científico publicado el 21 de mayo de 2011

Time-dependent electron transfer rate between geminate ions with strong Coulomb interaction and distance-dependent reactivity

artículo científico publicado en 2019

Unusual flexibility of 2,5-bis(4-pyridylethynyl)thiophene self-assembled with Co(NCS)2 in a novel coordination polymer ⬇️

artículo científico publicado el 21 de octubre de 2003

Lista de obras de

A Plausible Mechanism of Uracil Photohydration Involves an Unusual Intermediate

Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)<sub>3</sub> and Water on OH/Si(111)

Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin-Flip TD-DFT

Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method

Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors

Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks

Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

Entangled iodine and hydrogen peroxide formation in ice

Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT

Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Green's function of the Smoluchowski equation with reaction sink: Application to geminate and bulk recombination reactions

How Beneficial Is the <i>Explicit</i> Account of Doubly-Excited Configurations in Linear Response Theory?

Ligand-specific Dissolution of Iron Oxides in Frozen Solutions

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids

One-Dimensional Projection of Collective Variables for Effective Sampling of Complex Chemical Reaction Coordinates.

Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet-Triplet Energy Gaps

Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory method

Sulfuric Acid Formation via H2SO3 Oxidation by H2O2 in the Atmosphere

Thermal decomposition mechanisms of methylamine, ethylamine, and 1-propylamine on Si(100)-2 × 1 surface ⬇️

Time-dependent electron transfer rate between geminate ions with strong Coulomb interaction and distance-dependent reactivity

Unusual flexibility of 2,5-bis(4-pyridylethynyl)thiophene self-assembled with Co(NCS)2 in a novel coordination polymer ⬇️