List of works - Xiaolei Zhu

An improved quasi-diabatic representation of the 1, 2, 3(1)A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

scientific article published on March 2016

Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

scientific article published on 01 March 2015

Computational determination of the Ã state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X and Ã states and full six-dimensional quantum dynamics

scientific article published on 01 June 2012

Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities

scientific article

Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy

scientific article published on 16 July 2019

First principles determination of the NH2∕ND2(Ã,X̃) branching ratios for photodissociation of NH3∕ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

scientific article published in December 2012

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band

scientific article published on 13 March 2014

Full-dimensional quantum dynamics of vibrationally mediated photodissociation of NH3 and ND3 on coupled ab initio potential energy surfaces: absorption spectra and NH2(Ã(2)A1)/NH2(X̃(2)B1) branching ratios

scientific article published on 25 July 2014

Geodesic interpolation for reaction pathways

scientific article published on 01 April 2019

Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction

scientific article published on 01 July 2018

Intermolecular vibrations mediate ultrafast singlet fission

scientific article published on 18 September 2020

Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene.

scientific article published in August 2017

On the Construction of Property Based Diabatizations: Diabolical Singular Points

scientific article published on 7 October 2015

On the description of conical intersections--a continuous representation of the local topography of seams of conical intersection of three or more electronic states: a generalization of the two state result

scientific article published on 01 November 2014

On the electronic structure of the low lying electronic states of vanadium trioxide ⬇️

scientific article published on July 28, 2013

On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissoci

scientific article

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

scientific article

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: a distributed origins expansion approach

scientific article

Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: a more general construction procedure and an analysis of the diabatic representation

scientific article published in December 2012

Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction

scientific article

Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

scientific article published on 14 October 2019

Strictly non-adiabatic quantum control of the acetylene dication using an infrared field

scientific article published on 01 May 2020

The cascade unzipping of ladderane reveals dynamic effects in mechanochemistry

scientific article published on 06 January 2020

Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: an algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

scientific article

List of works by Xiaolei Zhu

An improved quasi-diabatic representation of the 1, 2, 3(1)A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

Computational determination of the Ã state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X and Ã states and full six-dimensional quantum dynamics

Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities

Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy

First principles determination of the NH2∕ND2(Ã,X̃) branching ratios for photodissociation of NH3∕ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band

Full-dimensional quantum dynamics of vibrationally mediated photodissociation of NH3 and ND3 on coupled ab initio potential energy surfaces: absorption spectra and NH2(Ã(2)A1)/NH2(X̃(2)B1) branching ratios

Geodesic interpolation for reaction pathways

Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction

Intermolecular vibrations mediate ultrafast singlet fission

Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene.

On the Construction of Property Based Diabatizations: Diabolical Singular Points

On the description of conical intersections--a continuous representation of the local topography of seams of conical intersection of three or more electronic states: a generalization of the two state result

On the electronic structure of the low lying electronic states of vanadium trioxide ⬇️

On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissoci

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: a distributed origins expansion approach

Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: a more general construction procedure and an analysis of the diabatic representation

Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction

Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

Strictly non-adiabatic quantum control of the acetylene dication using an infrared field

The cascade unzipping of ladderane reveals dynamic effects in mechanochemistry

Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: an algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data