List of works - Yinan Shu

A Conical Intersection Perspective on the Low Nonradiative Recombination Rate in Lead Halide Perovskites

scientific article published on 20 March 2019

Communication: Non-radiative recombination via conical intersection at a semiconductor defect

scientific article published on 28 August 2013

Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states

scientific article published in January 2015

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

scientific article published on 28 January 2020

Defect-Induced Conical Intersections Promote Nonradiative Recombination

scientific article published on 24 August 2015

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

scientific article published on 01 September 2019

Do Excited Silicon–Oxygen Double Bonds Emit Light?

scientific article published in April 2014

Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

scientific article published on 6 September 2017

Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam

scientific article published on 4 December 2017

Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections

scientific article published on 18 April 2017

Dynamics of recombination via conical intersection in a semiconductor nanocrystal.

scientific article

Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy

scientific article published on 01 December 2018

First-Principles Study of Nonradiative Recombination in Silicon Nanocrystals: The Role of Surface Silanol

scientific article published on 29 September 2016

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

scientific article published on 01 February 2022

Nonradiative Recombination via Conical Intersections Arising at Defects on the Oxidized Silicon Surface

scientific article published on 20 January 2015

Permutationally Restrained Diabatization by Machine Intelligence

scientific article published on 06 January 2021

Polyatomic molecules under intense femtosecond laser irradiation

scientific article

Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals

scientific article published on 17 May 2022

Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters

scientific article

Simulated evolution of fluorophores for light emitting diodes

scientific article

Surface Structure and Silicon Nanocrystal Photoluminescence: The Role of Hypervalent Silyl Groups

scientific article published on 11 November 2015

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

Understanding Nonradiative Recombination through Defect-Induced Conical Intersections.

scientific article published on 11 August 2017

List of works by Yinan Shu

A Conical Intersection Perspective on the Low Nonradiative Recombination Rate in Lead Halide Perovskites

Communication: Non-radiative recombination via conical intersection at a semiconductor defect

Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

Defect-Induced Conical Intersections Promote Nonradiative Recombination

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

Do Excited Silicon–Oxygen Double Bonds Emit Light?

Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam

Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections

Dynamics of recombination via conical intersection in a semiconductor nanocrystal.

Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy

First-Principles Study of Nonradiative Recombination in Silicon Nanocrystals: The Role of Surface Silanol

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Nonradiative Recombination via Conical Intersections Arising at Defects on the Oxidized Silicon Surface

Permutationally Restrained Diabatization by Machine Intelligence

Polyatomic molecules under intense femtosecond laser irradiation

Recommendation of Orbitals for <i>G</i><sub>0</sub><i>W</i><sub>0</sub> Calculations on Molecules and Crystals

Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters

Simulated evolution of fluorophores for light emitting diodes

Surface Structure and Silicon Nanocrystal Photoluminescence: The Role of Hypervalent Silyl Groups

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

Understanding Nonradiative Recombination through Defect-Induced Conical Intersections.