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List of works by Wenli Zou

An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

scientific article

Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications

scientific article published on 10 February 2020

BDF: A relativistic electronic structure program package

scientific article published on 01 February 2020

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes.

scientific article published on 29 September 2017

Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects

scientific article published on 06 June 2018

In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems

scientific article published on 28 February 2019

LModeA-nano: A PyMOL Plugin for Calculating Bond Strength in Solids, Surfaces, and Molecules via Local Vibrational Mode Analysis

scientific article published on 22 February 2022

Mössbauer isomer shifts and effective contact densities obtained by the exact two-component (X2C) relativistic method and its local variants

scientific article published on 19 November 2020

New theoretical insights into high-coordination-number complexes in actinides-centered borane

scientific article published on 13 May 2020

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis

scientific article published on 10 April 2018

Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: Applied to cycloheptane, cyclooctane, and cyclo[18]carbon

scientific article published on 01 April 2020

Theoretical Study of Low-Lying Ω Electronic States of PtH and PtH.

scientific article

Unraveling the Emission Mechanism of Radical-Based Organic Light-Emitting Diodes

scientific article published on 24 January 2019

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