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List of works by Weijie Hua

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

scientific article published on 01 October 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

scientific article published in August 2010

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

scientific article

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

scientific article published on 21 December 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

scientific article

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

scientific article published on 06 December 2013

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

scientific article published on 11 October 2012

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

scientific article published on 7 October 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

scientific article published on 01 September 2010

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

scientific article published on 09 April 2013

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

scientific article

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.

scientific article published on October 2010

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

scientific article published on 29 August 2011

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

scientific article published on 9 June 2011

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

scientific article published on 12 May 2016

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

scientific article published on 01 May 2010

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

scientific article published on 01 September 2019

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

scientific article published on 05 March 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

scientific article published in 2022

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

scientific article

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

scientific article published on 08 June 2012

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