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03 Apr 2024
Articles

Mechanocatalysis of CO to CO 2 on TiO 2 Surface Controlled at Atomic Scale










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03 Jan 2024
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Straintronics with single-layer MoS 2 : A quantum Monte Carlo study






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26 Feb 2024
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Proximity-enabled control of spin-orbit coupling in phosphorene symmetrically and asymmetrically encapsulated by WSe 2 monolayers






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01 Sep 2021
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Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

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30 Jun 2023
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Biorthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and Transcorrelation

ARXIV



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18 Jan 2023
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Diffusion Monte Carlo using domains in configuration space

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04 May 2024
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Compactification of Determinant Expansions via Transcorrelation

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21 Sep 2023
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Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor

ARXIV



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17 May 2022
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Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet−Triplet Gaps of Biradicals

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21 Oct 2023
Articles

Role of Spin Polarization and Dynamic Correlation in Singlet−Triplet Gap Inversion of Heptazine Derivatives

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