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Journal of Chemical Theory and Computation|July 31, 2019
Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular SystemsTonghao Shen, Zhenyu Zhu, Igor Ying Zhang, et al.The Journal of Chemical Physics|January 18, 2024
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital frameworkSheng Bi, Christian Carbogno, Igor Ying Zhang, et al.Physical Review Letters|July 1, 2022
Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100)Yuanyuan Zhou, Chunye Zhu, Matthias Scheffler, et al.ACS Nano|April 24, 2015
Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNEOliver T Hofmann, Patrick Rinke, Matthias Scheffler, et al.Physical Review Letters|March 14, 2003
Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculationsJuarez L F Da Silva, Catherine Stampfl, Matthias SchefflerThe Journal of Chemical Physics|September 18, 2023
Recent advances in the SISSO method and their implementation in the SISSO++ codeThomas A R Purcell, Matthias Scheffler, Luca M GhiringhelliJournal of Cheminformatics|February 27, 2025
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modelingAlessio Fallani, Ramil Nugmanov, Jose Arjona-Medina, et al.Physical Review Letters|September 28, 2010
Stacking and registry effects in layered materials: the case of hexagonal boron nitrideNoa Marom, Jonathan Bernstein, Jonathan Garel, et al.The Journal of Physical Chemistry Letters|February 8, 2020
Nonlocal Electronic Correlations in the Cohesive Properties of High-Pressure Hydrogen SolidsTing-Ting Cui, Jian-Chen Li, Wang Gao, et al.The Journal of Physical Chemistry Letters|March 2, 2016
Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) SurfaceWei Liu, Bruno Schuler, Yong Xu, et al.Pageof 37