Lista de obras -

Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

artículo científico publicado en 2017

An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys

artículo científico publicado en 2021

Analytic energy gradients for the exact exchange Kohn-Sham method

scientific article published on 01 March 2020

Analytic energy gradients for the self-consistent direct random phase approximation

scientific article published on 01 October 2020

Chemical Fingerprints of Large Organic Molecules in Scanning Tunneling Microscopy: Imaging Adsorbate−Substrate Coupling of Metalloporphyrins

article

Dehydrogenation of the liquid organic hydrogen carrier system 2-methylindole/2-methylindoline/2-methyloctahydroindole on Pt(111)

scientific article published on 01 October 2019

Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks

artículo científico publicado en 2018

Exploring the Formation of Black Phosphorus Intercalation Compounds with Alkali Metals

artículo científico publicado en 2017

Lattice Opening upon Bulk Reductive Covalent Functionalization of Black Phosphorus

scientific article published on 21 March 2019

Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem

scientific article published on 16 September 2020

Metalated Graphyne-Based Networks as Two-Dimensional Materials: Crystallization, Topological Defects, Delocalized Electronic States, and Site-Specific Doping

scientific article published on 25 November 2020

Noncovalent Functionalization and Charge Transfer in Antimonene.

artículo científico publicado en 2017

Noncovalent Functionalization of Black Phosphorus

artículo científico publicado en 2016

Norbornadiene photoswitches anchored to well-defined oxide surfaces: From ultrahigh vacuum into the liquid and the electrochemical environment

artículo científico publicado en 2020

Numerically stable inversion approach to construct Kohn–Sham potentials for given electron densities within a Gaussian basis set framework

scientific article published in 2022

On the Energetics of Conformational Switching of Molecules at and Close to Room Temperature

artículo científico publicado en 2014

Ordering aspects and intramolecular conformation of tetraphenylporphyrins on Ag(111)

Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems

scientific article published on 01 September 2020

Oxygen Functionalization of Hexagonal Boron Nitride on Ni(111)

scientific article published on 05 June 2019

Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology

scientific article published in 2022

Robust and accurate hybrid random-phase-approximation methods

artículo científico publicado en 2019

Scaled <i>σ</i>-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas

artículo científico publicado en 2022

Spectroscopic Observation and Molecular Dynamics Simulation of Ga Surface Segregation in Liquid Pd-Ga Alloys.

artículo científico publicado en 2017

Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)

scientific article published on 01 May 2019

Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy

artículo científico publicado en 2021

Lista de obras de

Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys

Analytic energy gradients for the exact exchange Kohn-Sham method

Analytic energy gradients for the self-consistent direct random phase approximation

Chemical Fingerprints of Large Organic Molecules in Scanning Tunneling Microscopy: Imaging Adsorbate−Substrate Coupling of Metalloporphyrins

Dehydrogenation of the liquid organic hydrogen carrier system 2-methylindole/2-methylindoline/2-methyloctahydroindole on Pt(111)

Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks

Exploring the Formation of Black Phosphorus Intercalation Compounds with Alkali Metals

Lattice Opening upon Bulk Reductive Covalent Functionalization of Black Phosphorus

Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem

Metalated Graphyne-Based Networks as Two-Dimensional Materials: Crystallization, Topological Defects, Delocalized Electronic States, and Site-Specific Doping

Noncovalent Functionalization and Charge Transfer in Antimonene.

Noncovalent Functionalization of Black Phosphorus

Norbornadiene photoswitches anchored to well-defined oxide surfaces: From ultrahigh vacuum into the liquid and the electrochemical environment

Numerically stable inversion approach to construct Kohn–Sham potentials for given electron densities within a Gaussian basis set framework

On the Energetics of Conformational Switching of Molecules at and Close to Room Temperature

Ordering aspects and intramolecular conformation of tetraphenylporphyrins on Ag(111)

Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems

Oxygen Functionalization of Hexagonal Boron Nitride on Ni(111)

Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology

Robust and accurate hybrid random-phase-approximation methods

Scaled <i>σ</i>-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas

Spectroscopic Observation and Molecular Dynamics Simulation of Ga Surface Segregation in Liquid Pd-Ga Alloys.

Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)

Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy