List of works - Xin Xu

A correlation-relaxation-balanced direct method at the second order perturbation theory for accurate ionization potential predictions

scientific article published on 30 September 2020

Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals

scientific article published on 25 April 2022

Accurate and Efficient Estimation of Lennard–Jones Interactions for Coarse-Grained Particles via a Potential Matching Method

scientific article published on 15 July 2022

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

scientific article published on 31 October 2018

Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.

scientific article published on 7 August 2017

Boosting CO2 Electroreduction to CH4 via Tuning Neighboring Single-Copper Sites

scientific article published on 6 February 2020

Conformation Search Across Multiple-Level Potential-Energy Surfaces (CSAMP): A Strategy for Accurate Prediction of Protein-Ligand Binding Structures

scientific article published on 13 June 2019

Doping strain induced bi-Ti3+ pairs for efficient N2 activation and electrocatalytic fixation

scientific article published on 28 June 2019

Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model

scientific article published in 2021

Extended Koopmans' theorem at the second-order perturbation theory

scientific article published on 31 January 2020

Extended Koopmans' theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals

scientific article published on 01 July 2020

Extending nudged elastic band method to reaction pathways involving multiple spin states

scientific article published on 01 October 2020

Focus on electronic structure theory in China

scientific article

Identification of Water Hexamer on Cu(111) Surfaces

scientific article published on 06 April 2020

Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory

scientific article published on 10 May 2019

Iridium-Catalyzed Selective Cross-Coupling of Ethylene Glycol and Methanol to Lactic Acid

scientific article published on 18 March 2020

Revealing Thermodynamics and Kinetics of Lipid Self-Assembly by Markov State Model Analysis

scientific article published on 14 December 2020

Second-Order Analytic Derivatives for XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Application to Harmonic and Anharmonic Vibrational Frequency Calculations

scientific article published on 06 July 2021

Selective CO-to-acetate electroproduction via intermediate adsorption tuning on ordered Cu-Pd sites

scientific article published on 11 December 2020

Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation

scientific article published on 08 May 2019

Structural Phase Transitions of Molecular Self-Assembly Driven by Nonbonded Metal Adatoms

scientific article published on 12 May 2020

Symmetry Dilemma of Doubly Hybrid Density Functionals for Equilibrium Molecular Property Calculations

scientific article published on 28 November 2021

The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways

scientific article published on 02 July 2020

Understanding the Nonplanarity in Aromatic Metallabenzenes: A σ-Control Mechanism

scientific article published on 19 July 2018

Vanadium Distribution in Four‐Component Mo‐V‐Te‐Nb Mixed‐Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? ⬇️

scientific article published on November 21, 2012

List of works by Xin Xu