Lista de obras -

A general intermolecular force field based on tight-binding quantum chemical calculations.

artículo científico publicado en 2017

A generally applicable atomic-charge dependent London dispersion correction

artículo científico publicado en 2019

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

artículo científico publicado en 2021

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

artículo científico publicado en 2022

B97-3c: A revised low-cost variant of the B97-D density functional method.

artículo científico publicado en 2018

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.

artículo científico publicado en 2018

Conformational Energy Benchmark for Longer n-Alkane Chains

artículo científico publicado en 2022

Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite

artículo científico publicado en 2018

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

artículo científico publicado en 2018

Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.

artículo científico publicado en 2017

Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods

artículo científico publicado en 2020

TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical

scientific article published on 28 January 2019

The first microsolvation step for furans: New experiments and benchmarking strategies

artículo científico publicado en 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

artículo científico publicado en 2018

Theoretical study on conformational energies of transition metal complexes

artículo científico publicado en 2020

Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H

artículo científico publicado en 2019

Towards understanding solvation effects on the conformational entropy of non-rigid molecules

artículo científico publicado en 2022

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

scientific article published on 26 December 2018

Lista de obras de

A general intermolecular force field based on tight-binding quantum chemical calculations.

A generally applicable atomic-charge dependent London dispersion correction

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

B97-3c: A revised low-cost variant of the B97-D density functional method.

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.

Conformational Energy Benchmark for Longer n-Alkane Chains

Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.

Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods

TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical

The first microsolvation step for furans: New experiments and benchmarking strategies

The furan microsolvation blind challenge for quantum chemical methods: First steps.

Theoretical study on conformational energies of transition metal complexes

Thermodynamics of H<sup>+</sup>/H<sup>•</sup>/H<sup>–</sup>/e<sup>–</sup> Transfer from [CpV(CO)<sub>3</sub>H]<sup>−</sup>: Comparisons to the Isoelectronic CpCr(CO)<sub>3</sub>H

Towards understanding solvation effects on the conformational entropy of non-rigid molecules

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes