List of works - Fang Liu

Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways.

scientific article published on 5 June 2015

An Ab Initio Exciton Model Including Charge-Transfer Excited States.

scientific article published on 15 June 2017

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

scientific article published in July 2017

Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models

scientific article published on 07 January 2022

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

scientific article published on 16 April 2019

Communication: A difference density picture for the self-consistent field ansatz.

scientific article published in April 2016

Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

scientific article published on 05 March 2019

Discovering chemistry with an ab initio nanoreactor

scientific article

Erratum: Corrigendum: Discovering chemistry with an ab initio nanoreactor

scientific article published on 17 December 2014

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

scientific article published on 11 October 2018

First-Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin

scientific article published on 04 November 2019

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

scientific article published on 04 December 2019

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

scientific article published on 22 March 2019

Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT

scientific article published on 01 April 2019

Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2

scientific article published on 16 May 2019

Pomeranz-Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways

scientific article published on 26 September 2017

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

scientific article published in July 2015

Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

scientific article published on 24 June 2019

Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening

scientific article published on 14 September 2020

Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs.

scientific article published in December 2016

Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein

scientific article published on 27 July 2018

List of works by Fang Liu