List of works - Bin Gao

3D local structure around Zn in Kti11p as a representative Zn-(Cys)4 motif as obtained by MXAN.

scientific article published on 9 July 2008

A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives

scientific article published on 01 March 2014

A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes

scientific article published on 01 June 2008

A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory

An efficient first-principle approach for electronic structures calculations of nanomaterials

scientific article published in February 2008

Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules

scientific article published on 21 January 2014

Analytic cubic and quartic force fields using density-functional theory

scientific article published in January 2014

Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes

scientific article published on 01 July 2009

Combination of large and small basis sets in electronic structure calculations on large systems

scientific article published in April 2018

Correction to “Analytic Density-Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules”

scholarly article published in Journal of Physical Chemistry A

Efficient calculation of ROA tensors with analytical gradients and fragmentation

scientific article published on 24 September 2012

Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces

scientific article published on 01 February 2009

Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes

scientific article published in February 2008

GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives

General recurrence-relation generation scheme for molecular integral evaluation

scientific article published on 24 September 2020

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

scientific article published on 01 January 2015

Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets

article

Perturbed atoms in molecules and solids: The PATMOS model

scientific article published in September 2013

Plasmon resonances in linear noble-metal chains ⬇️

scientific article published on November 21, 2012

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

Shape-Dependent Electronic Excitations in Metallic Chains

Spectral identification of fullerene C82 isomers

scientific article published on 01 October 2007

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 C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase.

scientific article

The ab initio calculation of molecular electric, magnetic and geometric properties

scientific article published on 22 December 2010

The structural determination of endohedral metallofullerene Gd@C(82) by XANES

scientific article published on 20 November 2007

X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix

scientific article published on 13 August 2015

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