Laura Gagliardi - Dissemin

Papers authored by Laura Gagliardi

This paper is made freely available by the publisher.

2018 Samuel J. Stoneburner

, Donald G. Truhlar

, Laura Gagliardi

MC-PDFT can calculate singlet–triplet splittings of organic diradicals

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Sijia S. Dong

, Laura Gagliardi

, Donald G. Truhlar

Excitation spectra of retinal by multiconfiguration pair-density functional theory

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Xin-Ping Wu

, Laura Gagliardi

, Donald G. Truhlar

Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

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Bo Yang

, Laura Gagliardi

, Donald G. Truhlar

Transition states of spin-forbidden reactions

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2017 Konstantinos D. Vogiatzis

, Dongxia Ma, Jeppe Olsen

, Laura Gagliardi

, Wibe A. de Jong

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

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Samuel J. Stoneburner

, Jun Shen, Adeayo O. Ajala, Piotr Piecuch

, Donald G. Truhlar

, Laura Gagliardi

Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

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Samuel J. Stoneburner

, Vanessa Livermore, Meghan E. McGreal, Decai Yu, Konstantinos D. Vogiatzis

, Randall Q. Snurr

, Laura Gagliardi

Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation”

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Andrew M. Sand

, Donald G. Truhlar

, Laura Gagliardi

Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)]

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Dong Yang, Mohammad R. Momeni

, Hakan Demir, Dale R. Pahls, Martino Rimoldi, Timothy C. Wang, Omar K. Farha, Joseph T. Hupp, Christopher J. Cramer, Bruce C. Gates, Laura Gagliardi

Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium

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Papers authored by Laura Gagliardi