Lista de obras -

Ab Initio energetics of SiO bond cleavage.

artículo científico publicado en 2017

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

artículo científico publicado en 2008

Atomistic Simulations of Plasma-Enhanced Atomic Layer Deposition

artículo científico publicado en 2019

Complexes of monocationic Group 13 elements with pentaphospha- and pentaarsaferrocene

Computational elucidation of the transition state shape selectivity phenomenon

artículo científico publicado en 2004

Density functional study of palladium clusters

artículo científico publicado en 2003

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients

artículo científico publicado en 2016

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

scientific article published on 19 July 2019

Different Reactivity of As4 towards Disilenes and Silylenes

artículo científico publicado en 2017

Dynamics of ultrathin gold layers on vitreous silica probed by density functional theory.

artículo científico publicado en 2015

Effect of Al 2 O 3 on phase formation and thermal expansion of a BaO-SrO-ZnO-SiO 2 glass ceramic

Effects of ligand coverage on properties of palladium clusters. A density functional theory study

artículo científico publicado en 2004

Gas phase vibrational spectroscopy of mass-selected vanadium oxide anions.

artículo científico publicado en 2008

Identification of conical structures in small aluminum oxide clusters: infrared spectroscopy of (Al2O3)1-4(AlO)+.

artículo científico publicado en 2008

Intact As4 Tetrahedra Coordinated Side‐On to Metal Cations ⬇️

artículo científico publicado el 4 de diciembre de 2012

Interplay between theory and experiment in the quest for silica with reduced dimensionality grown on a Mo(112) surface

Kinetics of Decelerated Melting.

artículo científico publicado en 2018

Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems

artículo científico publicado en 2011

Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal

artículo científico publicado en 2010

One-dimensional polymers based on [{CpMo(CO)2}2(mu,eta2-P2)]: solid-state conformation analysis by NMR spectroscopy and DFT calculations

article

One-dimensional polymers based on silver(I) cations and organometallic cyclo-P3 ligand complexes

article

Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment

artículo científico publicado en 2007

Phase stability determination of negative thermal expansion silicates by theory and experiment

artículo científico publicado en 2021

Pnictogen–Silicon Analogues of Benzene

article published in 2016

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method

artículo científico publicado en 2009

Quantum Crystallography: Current Developments and Future Perspectives

Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method

artículo científico publicado en 2020

Resolution of identity approximation for the Coulomb term in molecular and periodic systems

artículo científico publicado en 2009

Similarity recognition of molecular structures by optimal atomic matching and rotational superposition.

artículo científico publicado en 2011

Stable mechanistically-relevant aromatic-based carbenium ions in zeolite catalysts

artículo científico publicado en 2003

Structural diversity and flexibility of MgO gas-phase clusters

artículo científico publicado en 2011

Structure Prediction of Rare Earth Doped BaO and MgO Containing Aluminosilicate Glasses⁻the Model Case of Gd₂O₃

artículo científico publicado en 2018

Structure and crystallization of SiO2 and B2O3 doped lithium disilicate glasses from theory and experiment.

artículo científico publicado en 2017

Structure and properties of bimetallic titanium and vanadium oxide clusters

artículo científico publicado en 2014

Structure determination of neutral MgO clusters--hexagonal nanotubes and cages

artículo científico publicado en 2012

Structure evolution of nanoparticulate Fe2O3.

artículo científico publicado en 2015

Structures and properties of spherical 90-vertex fullerene-like nanoballs

artículo científico publicado en 2010

Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters

artículo científico publicado en 2011

Synthesis and structure of ultrathin aluminosilicate films

artículo científico publicado en 2006

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

artículo científico publicado en 2020

Tetraphosphacyclopentadienyl and triphosphaallyl ligands in iron complexes

artículo científico publicado en 2005

The [(AL2O3)2]- anion cluster: electron localization-delocalization isomerism

artículo científico publicado en 2009

The atomic structure of a metal-supported vitreous thin silica film

artículo científico publicado en 2011

The complexed 1,3-diphospha-2-arsaallyl radical and its cationic and anionic derivatives

artículo científico publicado en 2010

Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide

artículo científico publicado en 2007

Thermodynamic compatibility of actives encapsulated into PEG-PLA nanoparticles: In Silico predictions and experimental verification

artículo científico publicado en 2016

Thermomechanical properties of zero thermal expansion materials from theory and experiments

scientific article published on 11 August 2020

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra

artículo científico publicado en 2012

Turbomole

artículo científico publicado en 2013

Ultrathin silica films: the atomic structure of two-dimensional crystals and glasses.

artículo científico

Unexpected structures of aluminum oxide clusters in the gas phase

artículo científico publicado en 2007

Lista de obras de

Ab Initio energetics of SiO bond cleavage.

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

Atomistic Simulations of Plasma-Enhanced Atomic Layer Deposition

Complexes of monocationic Group 13 elements with pentaphospha- and pentaarsaferrocene

Computational elucidation of the transition state shape selectivity phenomenon

Density functional study of palladium clusters

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

Different Reactivity of As4 towards Disilenes and Silylenes

Dynamics of ultrathin gold layers on vitreous silica probed by density functional theory.

Effect of Al 2 O 3 on phase formation and thermal expansion of a BaO-SrO-ZnO-SiO 2 glass ceramic

Effects of ligand coverage on properties of palladium clusters. A density functional theory study

Gas phase vibrational spectroscopy of mass-selected vanadium oxide anions.

Identification of conical structures in small aluminum oxide clusters: infrared spectroscopy of (Al2O3)1-4(AlO)+.

Intact As4 Tetrahedra Coordinated Side‐On to Metal Cations ⬇️

Interplay between theory and experiment in the quest for silica with reduced dimensionality grown on a Mo(112) surface

Kinetics of Decelerated Melting.

Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems

Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal

One-dimensional polymers based on [{CpMo(CO)2}2(mu,eta2-P2)]: solid-state conformation analysis by NMR spectroscopy and DFT calculations

One-dimensional polymers based on silver(I) cations and organometallic cyclo-P3 ligand complexes

Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment

Phase stability determination of negative thermal expansion silicates by theory and experiment

Pnictogen–Silicon Analogues of Benzene

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method

Quantum Crystallography: Current Developments and Future Perspectives

Quantum Crystallography: Current Developments and Future Perspectives

Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method

Resolution of identity approximation for the Coulomb term in molecular and periodic systems

Similarity recognition of molecular structures by optimal atomic matching and rotational superposition.

Stable mechanistically-relevant aromatic-based carbenium ions in zeolite catalysts

Structural diversity and flexibility of MgO gas-phase clusters

Structure Prediction of Rare Earth Doped BaO and MgO Containing Aluminosilicate Glasses⁻the Model Case of Gd₂O₃

Structure and crystallization of SiO2 and B2O3 doped lithium disilicate glasses from theory and experiment.

Structure and properties of bimetallic titanium and vanadium oxide clusters

Structure determination of neutral MgO clusters--hexagonal nanotubes and cages

Structure evolution of nanoparticulate Fe2O3.

Structures and properties of spherical 90-vertex fullerene-like nanoballs

Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters

Synthesis and structure of ultrathin aluminosilicate films

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Tetraphosphacyclopentadienyl and triphosphaallyl ligands in iron complexes

The [(AL2O3)2]- anion cluster: electron localization-delocalization isomerism

The atomic structure of a metal-supported vitreous thin silica film

The complexed 1,3-diphospha-2-arsaallyl radical and its cationic and anionic derivatives

Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide

Thermodynamic compatibility of actives encapsulated into PEG-PLA nanoparticles: In Silico predictions and experimental verification

Thermomechanical properties of zero thermal expansion materials from theory and experiments

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra

Turbomole

Ultrathin silica films: the atomic structure of two-dimensional crystals and glasses.

Unexpected structures of aluminum oxide clusters in the gas phase