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Linear-Scaling

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3 results in Keywords: Linear-Scaling

Theoretical and Computational Chemistry

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John ZH Zhang

Version 1 posted 31 December 2019

516

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Theoretical and Computational Chemistry

Unravelling the Binding Affinity and Selectivity of Molybdenum (II) Phenanthroline Complexes with DNA G-Quadruplexes by Using Linear-Scaling DFT studies. The Important Role of Ancillary Ligands

Iker Ortiz de Luzuriaga, Ángel Sánchez-González, Wojciech Synoradzki, Xabier López, Adrià Gil

Version 1 posted 17 May 2022

479

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Physical Chemistry

Accurate and Efficient Open-Source Implementation of Domain-Based Local Pair Natural Orbital (DLPNO) Coupled-Cluster Theory Using a t1-Transformed Hamiltonian

Andy Jiang, Zachary Glick, David Poole, Justin Turney, David Sherrill, Henry Schaefer

Version 1 posted 11 June 2024

382

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1

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