Bin Gao
Bin Gao
:
Tinned: A symbolic library for response theory and high-order derivatives
Inge Arvid Røeggen,
Bin Gao
:
On the origin of bonding in metals: lithium as a case study
Bin Gao
:
General recurrence-relation generation scheme for molecular integral evaluation
Jun-Rong Zhang,
Yong Ma,
Sheng-Yu Wang,
Junfei Ding,
Bin Gao,
Erjun Kan
m.fl.:
Accurate K-edge X-ray photoelectron and absorption spectra of g-C3N4 nanosheets by first-principles simulations and reinterpretations
Physical Chemistry, Chemical Physics - PCCP 2019 DOI
Inge Arvid Røeggen,
Bin Gao
:
Combination of large and small basis sets in electronic structure calculations on large systems
Nanna Holmgaard List,
Maarten Beerepoot,
Jógvan Magnus Haugaard Olsen,
Bin Gao,
Kenneth Ruud,
Hans Jørgen Aagaard Jensen
:
Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone
Daniel Henrik Friese,
Magnus Ringholm,
Bin Gao,
Kenneth Ruud
:
Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets
Marius Kadek,
Lukas Konecny,
Bin Gao,
Michal Repisky,
Kenneth Ruud
:
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
Yunfeng Deng,
Bin Gao,
Mingsen Deng,
Yi Luo
:
A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives
Bin Gao,
Magnus Ringholm,
Radovan Bast,
Kenneth Ruud,
Andreas johan Thorvaldsen,
Michał Jaszuński
:
Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules
Bin Gao,
Kenneth Ruud,
Yi Luo
:
Shape-dependent electronic excitations in metallic chains
Magnus Ringholm,
Dan Johan Jonsson,
Radovan Bast,
Bin Gao,
Andreas johan Thorvaldsen,
Ulf Ekstrøm
m.fl.:
Analytic cubic and quartic force fields using density-functional theory
Inge Arvid Røeggen,
Bin Gao
:
Perturbed atoms in molecules and solids: The PATMOS model
Journal of Chemical Physics 2013 DOI
Andreas johan Thorvaldsen,
Bin Gao,
Kenneth Ruud,
Maxim Fedorovsky,
Gerard Zuber,
Werner Hug
:
Efficient Calculation of ROA Tensors with Analytical Gradients and Fragmentation
Chirality 2012 DOI
Bin Gao,
Kenneth Ruud,
Yi Luo
:
Plasmon resonances in linear noble-metal chains
Journal of Chemical Physics 2012 DOI
Kenneth Ruud,
Radovan Bast,
Bin Gao,
Andreas johan Thorvaldsen,
Ulf Egil Ekström,
Lucas Visscher
:
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
AIP Conference Proceedings 2012 DOI
Jiayuan Qi,
Weijie Hua,
Bin Gao
:
Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states
Chemical Physics Letters 2012 DOI
Weijie Hua,
Bin Gao,
Yi Luo
:
First-Principles Simulation of Soft X-Ray Spectroscopy
Huaxue jinzhan 2012
Weijie Hua,
Yue-Jie Ai,
Bin Gao,
Hongbao Li,
Hans Ågren,
Yi Luo
:
X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study
Physical Chemistry, Chemical Physics - PCCP 2012 DOI
Radovan Bast,
Ekstrom Ulf,
Bin Gao,
Trygve Helgaker,
Kenneth Ruud,
Andreas johan Thorvaldsen
:
The ab initio calculation of molecular electric, magnetic and geometric properties
Physical Chemistry, Chemical Physics - PCCP 2011 DOI
Bin Gao,
Andreas johan Thorvaldsen,
Kenneth Ruud
:
GEN1INT: A Unified Procedure for the Evaluation of One-Electron Integrals Over Gaussian Basis Functions and Their Geometric Derivatives
International Journal of Quantum Chemistry 2011 DOI
Bin Gao,
Kenneth Ruud,
Andreas johan Thorvaldsen
:
GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives
International Journal of Quantum Chemistry 2010 DOI
Weijie Hua,
Hiroyuki Yamane,
Bin Gao,
Jun Jiang,
Shuhua Li,
Hiroyuki Kato
m.fl.:
Systematic Study of Soft X-ray Spectra of Poly(Dg)center dot Poly(Dc) and Poly(Da)center dot Poly(Dt) DNA Duplexes
Journal of Physical Chemistry B 2010 DOI
Weijie Hua,
Bin Gao,
Shuhua Li,
H Agren,
Yi Luo
:
X-ray absorption spectra of graphene from first-principles simulations
Physical Review B. Condensed Matter and Materials Physics 2010 DOI
J Jiang,
L Sun,
Bin Gao,
ZY Wu,
Wei Lu,
J. Yang
m.fl.:
Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters
Journal of Applied Physics 2010 DOI
Weijie Hua,
Bin Gao,
Shuhua Li,
Hans Ågren,
Yi Luo
:
Refinement of DNA Structures through Near-Edge X-ray Absorption Fine Structure Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides, and Nucleotides
Journal of Physical Chemistry B 2010 DOI
Bin Gao,
Jun Jiang,
Yi Luo
:
Simulation of electronic structure of nanomaterials by central insertion scheme
Frontiers of Physics in China 2009 DOI
Bin Gao,
ZiYu Wu,
H Agren,
Y Luo
:
Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes
Journal of Chemical Physics 2009 DOI
J Jiang,
Bin Gao,
T-T Han,
Y Fu
:
Ab initio study of energy band structures of GaAs nanoclusters
Applied Physics Letters 2009 DOI
Bin Gao
:
Open-end Response Theory Programming
2023
Kenneth Ruud,
Magnus Ringholm,
Radovan Bast,
Daniel Henrik Friese,
Bin Gao,
Dan Johan Jonsson
:
OpenRSP Version v.1.0.0
2020 DATA
Kenneth Ruud,
Magnus Ringholm,
Radovan Bast,
Daniel Henrik Friese,
Bin Gao,
Dan Johan Jonsson
m.fl.:
OpenRSP Version v.1.0.0-alpha
2018 DATA
Magnus Ringholm,
Radovan Bast,
Daniel Henrik Friese,
Bin Gao,
Dan Johan Jonsson,
Kenneth Ruud
m.fl.:
Analytic high-order properties with OpenRSP
2016
Magnus Ringholm,
Radovan Bast,
Bin Gao,
Dan Johan Jonsson,
Andreas johan Thorvaldsen,
Kenneth Ruud
:
The recursive open-ended response code OpenRSP
2014
Magnus Ringholm,
Radovan Bast,
Bin Gao,
Dan Johan Jonsson,
Andreas johan Thorvaldsen,
Kenneth Ruud
:
A general, recursive open-ended response code: High-order SCF level properties
2013
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