Lista de obras -

A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems

artículo científico publicado en 2018

Ab Initio Excited-State Transient Raman Analysis.

artículo científico publicado en 2017

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field

artículo científico publicado en 2019

Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes.

artículo científico publicado en 2018

Attosecond-pump attosecond-probe x-ray spectroscopy of liquid water

artículo científico publicado en 2024

Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers.

artículo científico publicado en 2017

Can Quantized Vibrational Effects Be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?

artículo científico publicado en 2016

Carboxylate Anchors Act as Exciton Reporters in 1.3 nm Indium Phosphide Nanoclusters

scientific article published on 03 April 2019

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

artículo científico publicado en 2018

Correction to "Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method"

artículo científico publicado en 2020

Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

artículo científico publicado en 2017

Doping Versatile n-Type Organic Semiconductors via Room Temperature Solution-Processable Anionic Dopants

artículo científico publicado en 2016

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

artículo científico publicado en 2017

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

artículo científico publicado en 2021

Efficient Implementation of Variation after Projection Generalized Hartree-Fock.

artículo científico publicado en 2018

Efficient Intermolecular Energy Exchange and Soft Ionization of Water at Nanoplatelet Interfaces

artículo científico publicado en 2020

Efficient evaluation of the Breit operator in the Pauli spinor basis

artículo científico publicado en 2022

Embedding non-collinear two-component electronic structure in a collinear quantum environment

artículo científico publicado en 2019

Erratum: "Resolving the ultrafast intersystem crossing in a bimetallic platinum complex" [J. Chem. Phys. 151, 114303 (2019)]

artículo científico publicado en 2020

Erratum: "Toward the evaluation of intersystem crossing rates with variational relativistic methods" [J. Chem. Phys. 151, 084107 (2019)]

artículo científico publicado en 2020

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

artículo científico publicado en 2022

Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory

artículo científico publicado en 2022

Exciton Coherence Length and Dynamics in Graphene Quantum Dot Assemblies

artículo científico publicado en 2019

Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants

artículo científico publicado en 2020

Generalized Hartree-Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions

artículo científico publicado en 2018

High-pressure, high-temperature molecular doping of nanodiamond

artículo científico publicado en 2019

Long-Lived, Non-Geminate, Radiative Recombination of Photogenerated Charges in a Polymer/Small-Molecule Acceptor Photovoltaic Blend

artículo científico publicado en 2018

Mapping Vibronic Couplings in a Solar Cell Dye with Polarization-Selective Two-Dimensional Electronic-Vibrational Spectroscopy

article

Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+- and Ag+-Doped CdSe Nanocrystals.

artículo científico publicado en 2017

Model Order Reduction Algorithm for Estimating the Absorption Spectrum.

artículo científico publicado en 2017

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

artículo científico publicado en 2018

Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

artículo científico publicado en 2019

Modulation of Fluorescent Protein Chromophores To Detect Protein Aggregation with Turn-On Fluorescence

artículo científico publicado en 2018

Natural transition orbitals for complex two-component excited state calculations

scientific article published on 27 March 2020

Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model

artículo científico publicado en 2018

Nuclear-electronic orbital Ehrenfest dynamics

artículo científico publicado en 2020

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

artículo científico publicado en 2020

Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts

artículo científico publicado en 2020

Real-Time Time-Dependent Electronic Structure Theory

artículo científico publicado en 2020

Reinforcement Learning Configuration Interaction

artículo científico publicado en 2021

Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes

artículo científico publicado en 2022

Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster

scientific article published on 05 November 2019

Relativistic two-component projection-based quantum embedding for open-shell systems

artículo científico publicado en 2020

Resolving the ultrafast intersystem crossing in a bimetallic platinum complex

scientific article published on 01 September 2019

Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex.

artículo científico publicado en 2018

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals

scientific article published on 07 November 2019

Soluble Supercapacitors: Large and Reversible Charge Storage in Colloidal Iron-Doped ZnO Nanocrystals

artículo científico publicado en 2018

Solvated Nuclear–Electronic Orbital Structure and Dynamics

artículo científico publicado en 2022

The "Hole" Story in Ionized Water from the Perspective of Ehrenfest Dynamics

artículo científico publicado en 2020

The Cation-π Interaction Enables a Halo-Tag Fluorogenic Probe for Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification

scientific article published on 21 February 2017

The Role of Excited-State Proton Relays in the Photochemical Dynamics of Water Nanodroplets

scientific article published on 20 June 2019

Theoretical investigation of quantum confinement on the Rashba effect in ZnO semiconductor nanocrystals

scientific article published on 01 January 2020

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

artículo científico publicado en 2019

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

artículo científico publicado en 2021

Toward the evaluation of intersystem crossing rates with variational relativistic methods

scientific article published on 01 August 2019

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

artículo científico publicado en 2021

Ultrafast Nonradiative Decay of a Dipolar Plasmon-like State in Naphthalene

artículo científico publicado en 2020

Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method

scientific article published on 02 May 2019

Lista de obras de

A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems

Ab Initio Excited-State Transient Raman Analysis.

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field

Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes.

Attosecond-pump attosecond-probe x-ray spectroscopy of liquid water

Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers.

Can Quantized Vibrational Effects Be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?

Carboxylate Anchors Act as Exciton Reporters in 1.3 nm Indium Phosphide Nanoclusters

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

Correction to "Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method"

Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

Doping Versatile n-Type Organic Semiconductors via Room Temperature Solution-Processable Anionic Dopants

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

Efficient Implementation of Variation after Projection Generalized Hartree-Fock.

Efficient Intermolecular Energy Exchange and Soft Ionization of Water at Nanoplatelet Interfaces

Efficient evaluation of the Breit operator in the Pauli spinor basis

Embedding non-collinear two-component electronic structure in a collinear quantum environment

Erratum: "Resolving the ultrafast intersystem crossing in a bimetallic platinum complex" [J. Chem. Phys. 151, 114303 (2019)]

Erratum: "Toward the evaluation of intersystem crossing rates with variational relativistic methods" [J. Chem. Phys. 151, 084107 (2019)]

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory

Exciton Coherence Length and Dynamics in Graphene Quantum Dot Assemblies

Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants

Generalized Hartree-Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions

High-pressure, high-temperature molecular doping of nanodiamond

Long-Lived, Non-Geminate, Radiative Recombination of Photogenerated Charges in a Polymer/Small-Molecule Acceptor Photovoltaic Blend

Mapping Vibronic Couplings in a Solar Cell Dye with Polarization-Selective Two-Dimensional Electronic-Vibrational Spectroscopy

Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+- and Ag+-Doped CdSe Nanocrystals.

Model Order Reduction Algorithm for Estimating the Absorption Spectrum.

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

Modulation of Fluorescent Protein Chromophores To Detect Protein Aggregation with Turn-On Fluorescence

Natural transition orbitals for complex two-component excited state calculations

Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model

Nuclear-electronic orbital Ehrenfest dynamics

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts

Real-Time Time-Dependent Electronic Structure Theory

Reinforcement Learning Configuration Interaction

Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes

Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster

Relativistic two-component projection-based quantum embedding for open-shell systems

Resolving the ultrafast intersystem crossing in a bimetallic platinum complex

Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex.

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals

Soluble Supercapacitors: Large and Reversible Charge Storage in Colloidal Iron-Doped ZnO Nanocrystals

Solvated Nuclear–Electronic Orbital Structure and Dynamics

The "Hole" Story in Ionized Water from the Perspective of Ehrenfest Dynamics

The Cation-π Interaction Enables a Halo-Tag Fluorogenic Probe for Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification

The Role of Excited-State Proton Relays in the Photochemical Dynamics of Water Nanodroplets

Theoretical investigation of quantum confinement on the Rashba effect in ZnO semiconductor nanocrystals

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

Toward the evaluation of intersystem crossing rates with variational relativistic methods

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Ultrafast Nonradiative Decay of a Dipolar Plasmon-like State in Naphthalene

Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method