Lista de obras -

A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes

artículo científico publicado en 2004

A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems

artículo científico publicado en 2009

A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations

scientific article published on 01 August 2005

A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimization

artículo científico publicado en 2008

Ab initio molecular dynamics using hybrid density functionals

scientific article published on 01 June 2008

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations

artículo científico publicado en 2010

Beyond isotropic tumbling models: nuclear spin relaxation in liquids from first principles

artículo científico publicado en 2008

Boron nitride on Cu(111): an electronically corrugated monolayer

scientific article published on 19 October 2012

Car-Parrinello Molecular Dynamics Simulations of CaCl2 Aqueous Solutions.

artículo científico publicado en 2008

Car-Parrinello molecular dynamics on massively parallel computers.

artículo científico publicado en 2005

Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes.

artículo científico publicado en 2005

Car-parrinello molecular dynamics simulation of liquid formic acid.

artículo científico publicado en 2006

Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

artículo científico publicado en 2014

Chiral distortion of confined ice oligomers (N = 5,6)

artículo científico publicado en 2012

Comment on "Dissociation of water under pressure"

artículo científico publicado en 2002

Computational approaches to activity in rhodium-catalysed hydroformylation

artículo científico publicado en 2004

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water

scientific article published on 01 July 2016

Control of molecular organization and energy level alignment by an electronically nanopatterned boron nitride template

artículo científico publicado en 2013

Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory".

artículo científico publicado en 2014

Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces

scientific article published on 28 June 2019

Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator

artículo científico publicado en 2014

Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory.

artículo científico publicado en 2014

Direct energy functional minimization under orthogonality constraints.

artículo científico publicado en 2008

Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics

artículo científico publicado en 2015

Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

scientific article published on 06 November 2020

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

artículo científico publicado en 2013

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.

artículo científico publicado en 2013

Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups.

artículo científico publicado en 2011

Extracting elements of molecular structure from the all-particle wave function

artículo científico publicado en 2011

Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals. ⬇️

artículo científico publicado en 2017

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

artículo científico publicado en 2015

From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111)

artículo científico publicado en 2016

GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes

artículo científico publicado en 2016

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

artículo científico publicado en 2007

Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations.

artículo científico publicado en 2013

Inner-shell spectroscopy by the Gaussian and augmented plane wave method.

artículo científico publicado en 2007

Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen

Ionic liquids from Car-Parrinello simulations, part I: liquid AlCl3.

artículo científico publicado en 2006

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

scientific article published on 01 September 2009

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

artículo científico publicado en 2017

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

artículo científico publicado en 2016

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.

artículo científico publicado en 2012

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets ⬇️

artículo científico publicado en 2016

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations

artículo científico publicado en 2017

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.

artículo científico publicado en 2009

Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study

artículo científico publicado en 2017

Mass density fluctuations in quantum and classical descriptions of liquid water

artículo científico publicado en 2017

Molecular dynamics simulation of liquid water: hybrid density functionals.

artículo científico publicado en 2006

Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh

artículo científico publicado en 2012

Nano-ice on boron nitride nanomesh: accessing proton disorder

scientific article published on 01 February 2010

Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms

artículo científico publicado en 2010

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids ⬇️

artículo científico publicado el 28 de mayo de 2013

Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].

artículo científico publicado en 2008

Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon.

artículo científico publicado en 2017

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.

artículo científico publicado en 2015

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

article

Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

artículo científico publicado en 2009

Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

artículo científico publicado en 2012

Second-harmonic generation in quinquethienyl monolayers

artículo científico publicado en 1988

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

scientific article published on 03 March 2011

Separable dual-space Gaussian pseudopotentials

artículo científico publicado en 1996

Significant substituent effect on the anomerization of pyranosides: mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer.

artículo científico publicado en 2013

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.

artículo científico publicado en 2013

Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh.

artículo científico publicado en 2014

Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture.

artículo científico publicado en 2004

Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory.

artículo científico publicado en 2013

The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110).

artículo científico publicado en 2017

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

scientific article published on 01 January 2005

Toward GW Calculations on Thousands of Atoms

artículo científico publicado en 2017

Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics

scientific article published on 01 January 2007

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates.

artículo científico publicado en 2015

Lista de obras de

A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes

A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems

A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations

A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimization

Ab initio molecular dynamics using hybrid density functionals

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations

Beyond isotropic tumbling models: nuclear spin relaxation in liquids from first principles

Boron nitride on Cu(111): an electronically corrugated monolayer

Car-Parrinello Molecular Dynamics Simulations of CaCl2 Aqueous Solutions.

Car-Parrinello molecular dynamics on massively parallel computers.

Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes.

Car-parrinello molecular dynamics simulation of liquid formic acid.

Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

Chiral distortion of confined ice oligomers (N = 5,6)

Comment on "Dissociation of water under pressure"

Computational approaches to activity in rhodium-catalysed hydroformylation

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water

Control of molecular organization and energy level alignment by an electronically nanopatterned boron nitride template

Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory".

Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces

Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator

Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory.

Direct energy functional minimization under orthogonality constraints.

Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics

Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.

Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups.

Extracting elements of molecular structure from the all-particle wave function

Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals. ⬇️

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111)

GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations.

Inner-shell spectroscopy by the Gaussian and augmented plane wave method.

Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen

Ionic liquids from Car-Parrinello simulations, part I: liquid AlCl3.

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets ⬇️

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.

Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study

Mass density fluctuations in quantum and classical descriptions of liquid water

Molecular dynamics simulation of liquid water: hybrid density functionals.

Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh

Nano-ice on boron nitride nanomesh: accessing proton disorder

Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids ⬇️

Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].

Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon.

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

Second-harmonic generation in quinquethienyl monolayers

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

Separable dual-space Gaussian pseudopotentials

Significant substituent effect on the anomerization of pyranosides: mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer.

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.

Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh.

Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture.

Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory.

The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110).

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

Toward GW Calculations on Thousands of Atoms

Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates.