# The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting

@inproceedings{Grabowsky2020TheAO, title={The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting}, author={Simon Grabowsky and Alessandro Genoni and Sajesh P. Thomas and Dylan Jayatilaka}, year={2020} }

## 12 Citations

Quantum mechanics/extremely localized molecular orbital embedding technique: Theoretical foundations and further validation

- ChemistryNew Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes
- 2021

H-Atom Assignment and Sb-O Bonding of [Mes3SbOH][O3SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement.

- Chemistry, PhysicsInorganic chemistry
- 2021

Results confirm that [Mes3SbOH][O3SPh] does indeed feature a hydroxystibonium cation with a nominal Sb-O single bond and not a stibine oxide with an Sb=O/Sb+-O- bond.

Different Reactivities of (5-Ph2P-Ace-6-)2MeSiH toward the Rhodium(I) Chlorides [(C2H4)2RhCl]2 and [(CO)2RhCl]2. Hirshfeld Atom Refinement of a Rh–H···Si Interaction

- ChemistryOrganometallics
- 2021

The reaction of (5-Ph2P-Ace-6-)2MeSiH with [(C2H4)2RhCl]2 proceeded via elimination of ethylene and oxidative addition of the Si–H bond at rhodium and provided the rhodium(III) complex…

The advanced treatment of hydrogen bonding in quantum crystallography

- Chemistry, Materials ScienceJournal of applied crystallography
- 2021

Hydrogen-bonding parameters are modelled with different methods of quantum crystallography. The underlying model assumptions are analysed and related to the refinement results.

lamaGOET: an interface for quantum crystallography

- Chemistry, PhysicsJournal of applied crystallography
- 2021

The program lamaGOET serves as an interface between quantum-mechanical and crystallographic refinement software to enhance the flexibility of the quantum-crystallographic methods Hirshfeld atom…

Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation

- ChemistryCrystals
- 2021

Libraries of extremely localized molecular orbitals (ELMOs) have been recently assembled to reconstruct approximate wavefunctions of very large biological systems, such as polypeptides and proteins.…

QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals.

- PhysicsThe journal of physical chemistry. A
- 2021

The recently proposed QM/ELMO (quantum mechanics/extremely localized molecular orbital) scheme is reviewed, namely a new multiscale embedding strategy in which the most chemically relevant region of the investigated system is treated at fully quantum chemical level, while the remaining part is described by means of transferred extremely localized molecular orbitals that remain frozen throughout the computation.

A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach

- Biology, ChemistryJ. Chem. Inf. Model.
- 2021

The validation tests performed on small polypeptides and peptide dimers have shown that the novel IGM-ELMO strategy provides results that are systematically closer to the fully quantum mechanical ones and outperforms the IGM method based on the crude promolecular approximation, but still keeping a quite low computational cost.

Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster.

- ChemistryJournal of chemical theory and computation
- 2020

This work presents the coupling of the QM/ELMO philosophy with Time-Dependent Density Functional Theory (TDDFT) and Equation-of-Motion Coupled Cluster with single and double substitutions (EOM-CCSD), and suggests the coupling with other quantum chemical strategies for excited states.

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- 2019

The coupling of the crystallographic refinement method Hirshfeld Atom Refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new…

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