Lista de obras - Weijie Hua - Dominio Público Uruguay

A large protonated water cluster H+(H2O)27 in a 3D metal-organic framework

artículo científico publicado en 2006

Accurate K-edge X-ray photoelectron and absorption spectra of g-C3N4 nanosheets by first-principles simulations and reinterpretations

scientific article published on 01 October 2019

An efficient implementation of the generalized energy-based fragmentation approach for general large molecules

artículo científico publicado en 2010

Attosecond Stimulated X-ray Raman Probes of Energy and Electron Transfer in Porphyrin Dimers and Proteins

artículo científico publicado en 2014

Diruthenium(III,III) diphosphonate with a spin ground state S = 2

artículo científico publicado en 2012

Electroluminescence in Molecular Junctions: A Diagrammatic Approach

scientific article published on 21 August 2015

Experimental and theoretical magneto-structural studies on the dicarboxylato-bridged nature of the dicopper(II)-based metal–organic frameworks

artículo científico publicado en 2012

Fe L-Edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time-Dependent Density Functional Theory

artículo científico publicado en 2013

First-principles study on core-level spectroscopy of arginine in gas and solid phases

artículo científico publicado en 2012

Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach

artículo científico publicado en 2008

Low-lying structures and stabilities of large water clusters: investigation based on the combination of the AMOEBA potential and generalized energy-based fragmentation approach

artículo científico publicado en 2010

Mechanistic Insight on the Diels–Alder Reaction Catalyzed by a Self-Assembled Molecular Capsule ⬇️

artículo científico publicado el 9 de abril de 2013

Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy

artículo científico publicado en 2015

On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study

scientific article published on 01 April 2019

Refinement of DNA structures through near-edge X-ray absorption fine structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides.

artículo científico publicado en 2010

Repair of DNA Dewar photoproduct to (6-4) photoproduct in (6-4) photolyase

artículo científico publicado en 2011

Structures of neutral and protonated water clusters confined in predesigned hosts: a quantum mechanical/molecular mechanical study

artículo científico publicado en 2011

Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation

artículo científico publicado en 2016

Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes

artículo científico publicado en 2010

The role of transition dipole phase in atomic attosecond transient absorption from the multi-level model

artículo científico publicado en 2019

Theoretical Spectroscopic Studies on Chemical and Electronic Structures of Selenocysteine and Pyrrolysine

artículo científico publicado en 2020

Theoretical assessment of vibrationally resolved C1s X-ray photoelectron spectra of simple cyclic molecules

scientific article published on 01 September 2020

Thermally Activated Delayed Fluorescence in an Organic Cocrystal: Narrowing the Singlet-Triplet Energy Gap via Charge Transfer

scientific article published on 08 July 2019

Transient X-ray Absorption Spectral Fingerprints of the S1 Dark State in Uracil

scientific article published on 07 November 2019

Understanding the influence of guest-host interactions on the conformation of short peptides in a hydrophobic cavity: a computational study

scientific article published on 28 March 2011

Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

article

Vibrationally-Resolved X-ray Photoelectron Spectra of Six Polycyclic Aromatic Hydrocarbons from First-Principles Simulations

artículo científico publicado en 2022

X-ray absorption spectra of graphene from first-principles simulations

artículo científico publicado en 2010

X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study

artículo científico publicado en 2012

Lista de obras de Weijie Hua

A large protonated water cluster H+(H2O)27 in a 3D metal-organic framework

Accurate K-edge X-ray photoelectron and absorption spectra of g-C3N4 nanosheets by first-principles simulations and reinterpretations

An efficient implementation of the generalized energy-based fragmentation approach for general large molecules

Attosecond Stimulated X-ray Raman Probes of Energy and Electron Transfer in Porphyrin Dimers and Proteins

Diruthenium(III,III) diphosphonate with a spin ground state S = 2

Electroluminescence in Molecular Junctions: A Diagrammatic Approach

Experimental and theoretical magneto-structural studies on the dicarboxylato-bridged nature of the dicopper(II)-based metal–organic frameworks

Fe L-Edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time-Dependent Density Functional Theory

First-principles study on core-level spectroscopy of arginine in gas and solid phases

Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach

Low-lying structures and stabilities of large water clusters: investigation based on the combination of the AMOEBA potential and generalized energy-based fragmentation approach

Mechanistic Insight on the Diels–Alder Reaction Catalyzed by a Self-Assembled Molecular Capsule ⬇️

Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy

On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study

Refinement of DNA structures through near-edge X-ray absorption fine structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides.

Repair of DNA Dewar photoproduct to (6-4) photoproduct in (6-4) photolyase

Structures of neutral and protonated water clusters confined in predesigned hosts: a quantum mechanical/molecular mechanical study

Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation

Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes

The role of transition dipole phase in atomic attosecond transient absorption from the multi-level model

Theoretical Spectroscopic Studies on Chemical and Electronic Structures of Selenocysteine and Pyrrolysine

Theoretical assessment of vibrationally resolved C1s X-ray photoelectron spectra of simple cyclic molecules

Thermally Activated Delayed Fluorescence in an Organic Cocrystal: Narrowing the Singlet-Triplet Energy Gap via Charge Transfer

Transient X-ray Absorption Spectral Fingerprints of the S1 Dark State in Uracil

Understanding the influence of guest-host interactions on the conformation of short peptides in a hydrophobic cavity: a computational study

Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

Vibrationally-Resolved X-ray Photoelectron Spectra of Six Polycyclic Aromatic Hydrocarbons from First-Principles Simulations

X-ray absorption spectra of graphene from first-principles simulations

X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study