Igor Y. Zhang

Hefei, 230022, China

Last Updated: 09/26/2026

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Found 38 publications

Reassessing DFT Rankings for Ambimodal Cycloadditions: The Impact of Accurate CCSD(T) Benchmarks and New Doubly-Hybrid Functionals.

Reassessing DFT Rankings for Ambimodal Cycloadditions: The Impact of Accurate CCSD(T) Benchmarks and New Doubly-Hybrid Functionals.

Journal: The journal of physical chemistry letters

Published: March 05, 2026

GW-BSE for molecular excited states in REST: State-of-the-art methods, acceleration strategies, and the LAMB approximation.

GW-BSE for molecular excited states in REST: State-of-the-art methods, acceleration strategies, and the LAMB approximation.

Journal: The Journal of chemical physics

Published: February 28, 2026

Quantifying the Substituent Effects on O-H···O Hydrogen Bonding Dominance in Hydroxylic Dimers: A Rotational Spectroscopic and Topological Study of the 2-Butyn Alcohol Dimer.

Quantifying the Substituent Effects on O-H···O Hydrogen Bonding Dominance in Hydroxylic Dimers: A Rotational Spectroscopic and Topological Study of the 2-Butyn Alcohol Dimer.

Journal: The journal of physical chemistry. A

Published: January 23, 2026

Determinants of electron transport at asymmetric metal/molecule/metal contacts.

Determinants of electron transport at asymmetric metal/molecule/metal contacts.

Journal: Nature communications

Published: July 15, 2025

Unraveling the Catalytic Mechanism and Substrate Selectivity of HDAC10: A Dual-Filter Approach for Polyamine Deacetylation.

Unraveling the Catalytic Mechanism and Substrate Selectivity of HDAC10: A Dual-Filter Approach for Polyamine Deacetylation.

Journal: JACS Au

Published: July 08, 2025

Efficient Removal of Sulfamethoxazole in Electro-Oxidation System with Boron-Doped Diamond Anode and Electrolyte NaCl: Degradation Mechanisms.

Efficient Removal of Sulfamethoxazole in Electro-Oxidation System with Boron-Doped Diamond Anode and Electrolyte NaCl: Degradation Mechanisms.

Journal: Molecules (Basel, Switzerland)

Published: January 14, 2025

Hydrogen-Bonded Complexes of HPN⋅ and HNP⋅ Radicals with Carbon Monoxide.

Hydrogen-Bonded Complexes of HPN⋅ and HNP⋅ Radicals with Carbon Monoxide.

Journal: Angewandte Chemie (International ed. in English)

Published: July 30, 2024

How accurate can Kohn-Sham density functional be for both main-group and transition metal reactions.

How accurate can Kohn-Sham density functional be for both main-group and transition metal reactions.

Journal: Journal of computational chemistry

Published: July 09, 2024

Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory.

Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory.

Journal: JACS Au

Published: June 10, 2024

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.

Journal: The Journal of chemical physics

Published: September 26, 2023

Developing correlation-consistent numeric atom-centered orbital basis sets for krypton: Applications in RPA-based correlated calculations.

Developing correlation-consistent numeric atom-centered orbital basis sets for krypton: Applications in RPA-based correlated calculations.

Journal: The Journal of chemical physics

Published: September 04, 2023

Improving XYG3-type doubly hybrid approximation using self-interaction corrected SCAN density and orbitals via the PZ-SIC framework: The xDH@SCAN(SIC) approach.

Improving XYG3-type doubly hybrid approximation using self-interaction corrected SCAN density and orbitals via the PZ-SIC framework: The xDH@SCAN(SIC) approach.

Journal: The Journal of chemical physics

Published: August 27, 2023

Showing 1-12 of 38

Last Updated: 09/26/2026