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The last 5 uploaded publications
Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen G. Dale, Zekun Shi, A. H. Castro Neto, Konstantin ‘kostya’ Novoselov, Giovanni Vignale (2024). Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory. arXiv (Cornell University), DOI: 10.48550/arxiv.2411.05033.
Preprint278 days agoDiagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen G. Dale, Zekun Shi, A. H. Castro Neto, Konstantin ‘kostya’ Novoselov, Giovanni Vignale (2025). Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory. Journal of Chemical Theory and Computation, April 28, 2025, pp. 1-9, DOI: 10.1021/acs.jctc.4c01551.
Article257 days agoDiagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen G. Dale, Zekun Shi, A. H. Castro Neto, Konstantin ‘kostya’ Novoselov, Giovanni Vignale (2025). Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory. Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.4c01551.
Article252 days agoQuantum Chemical Methods for Modeling Covalent Modification of Biological Thiols
Ernest Awoonor-Williams, William C. Isley, Stephen G. Dale, Erin R. Johnson, Haibo Yu, Axel D Becke, Benoît Roux, Christopher N. Rowley, Ernest Awoonor-Williams, William C. Isley, Stephen G. Dale, Erin R. Johnson, Haibo Yu, Axel D Becke, Benoît Roux, Christopher N. Rowley (2019). Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. , 41(5), DOI: https://doi.org/10.1002/jcc.26064.
Article45 days agoQuantum Chemical Methods for Modeling Covalent Modification of Biological Thiols
Ernest Awoonor-Williams, William C. Isley, Stephen G. Dale, Erin R. Johnson, Haibo Yu, Axel D Becke, Benoît Roux, Christopher N. Rowley, Ernest Awoonor-Williams, William C. Isley, Stephen G. Dale, Erin R. Johnson, Haibo Yu, Axel D Becke, Benoît Roux, Christopher N. Rowley (2019). Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. , 41(5), DOI: https://doi.org/10.1002/jcc.26064.
Article45 days ago