Lista de obras - Rochus Schmid - Dominio Público Uruguay

A Consistent Force Field for the Carboxylate Group

artículo científico publicado en 2009

A cryogenically flexible covalent organic framework for efficient hydrogen isotope separation by quantum sieving

artículo científico publicado en 2013

A general and efficient pseudopotential Fourier filtering scheme for real space methods using mask functions

artículo científico publicado en 2006

Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

artículo científico publicado en 2019

Ab initio molecular dynamics with a continuum solvation model

article

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

scientific article published on 01 May 2007

Almost enclosed buckyball joints: synthesis, complex formation, and computational simulations of pentypticene-extended tribenzotriquinacene

artículo científico publicado en 2014

An Electric Field Induced Breath for Metal-Organic Frameworks

artículo científico publicado en 2017

An accurate force field model for the strain energy analysis of the covalent organic framework COF-102

artículo científico publicado en 2008

Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics

artículo científico publicado en 2020

Car-Parrinello simulations with a real space method.

artículo científico publicado en 2004

Coarse graining of force fields for metal-organic frameworks

artículo científico publicado en 2016

Electrode potential dependent desolvation and resolvation of germanium(100) in contact with aqueous perchlorate electrolytes

artículo científico publicado en 2017

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

artículo científico publicado en 2020

Experimental Evidence for the Incorporation of Two Metals at Equivalent Lattice Positions in Mixed-Metal Metal-Organic Frameworks

artículo científico publicado en 2019

Flexibility and Sorption Selectivity in Rigid Metal–Organic Frameworks: The Impact of Ether‐Functionalised Linkers ⬇️

artículo científico publicado el 27 de diciembre de 2010

Frustrated flexibility in metal-organic frameworks

artículo científico publicado en 2021

Gas phase chemistry in gallium nitride CVD: Theoretical determination of the Arrhenius parameters for the first Ga-C bond homolysis of trimethylgallium

scientific article published on 01 March 2005

Influence of flexible side-chains on the breathing phase transition of pillared layer MOFs: a force field investigation

artículo científico publicado en 2020

Mechanistic insights into an unprecedented C-C bond activation on a Rh/Ga bimetallic complex: a combined experimental/computational approach.

artículo científico publicado en 2005

Metal@MOF: loading of highly porous coordination polymers host lattices by metal organic chemical vapor deposition

artículo científico publicado en 2005

Molecular dynamics simulation of benzene diffusion in MOF-5: importance of lattice dynamics

artículo científico publicado en 2007

Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation

artículo científico publicado en 2016

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

artículo científico publicado en 2015

Retrofitting metal-organic frameworks

scientific article published on 29 October 2019

Structural complexity in metal-organic frameworks: simultaneous modification of open metal sites and hierarchical porosity by systematic doping with defective linkers

artículo científico publicado en 2014

Substituent-free gallium by hydrogenolysis of coordinated GaCp: synthesis and structure of highly fluxional [Ru2(Ga)(GaCp)7(H)3].

artículo científico publicado en 2009

Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation.

artículo científico publicado en 2014

Systematic first principles parameterization of force fields for metal-organic frameworks using a genetic algorithm approach

artículo científico publicado en 2009

The [Ga2(C5Me5)]+ ion: bipyramidal double-cone structure and weakly coordinated, monovalent Ga+

artículo científico publicado en 2006

The reaction of RhCp(CH3)2(L)(L = pyridine, dmso) with GaCp and AlCp*: a new type of carbon-carbon bond activation reaction.

artículo científico publicado en 2004

TopoFF: MOF structure prediction using specifically optimized blueprints

artículo científico publicado en 2018

Tribenzotriquinacene receptors for C60 fullerene rotors: towards C3 symmetrical chiral stators for unidirectionally operating nanoratchets

artículo científico publicado en 2014

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

artículo científico publicado en 2019

Verlet-like algorithms for Car-Parrinello molecular dynamics with unequal electronic occupations

artículo científico publicado en 2017

Lista de obras de Rochus Schmid

A Consistent Force Field for the Carboxylate Group

A cryogenically flexible covalent organic framework for efficient hydrogen isotope separation by quantum sieving

A general and efficient pseudopotential Fourier filtering scheme for real space methods using mask functions

Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Ab initio molecular dynamics with a continuum solvation model

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

Almost enclosed buckyball joints: synthesis, complex formation, and computational simulations of pentypticene-extended tribenzotriquinacene

An Electric Field Induced Breath for Metal-Organic Frameworks

An accurate force field model for the strain energy analysis of the covalent organic framework COF-102

Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics

Car-Parrinello simulations with a real space method.

Coarse graining of force fields for metal-organic frameworks

Electrode potential dependent desolvation and resolvation of germanium(100) in contact with aqueous perchlorate electrolytes

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

Experimental Evidence for the Incorporation of Two Metals at Equivalent Lattice Positions in Mixed-Metal Metal-Organic Frameworks

Flexibility and Sorption Selectivity in Rigid Metal–Organic Frameworks: The Impact of Ether‐Functionalised Linkers ⬇️

Frustrated flexibility in metal-organic frameworks

Gas phase chemistry in gallium nitride CVD: Theoretical determination of the Arrhenius parameters for the first Ga-C bond homolysis of trimethylgallium

Influence of flexible side-chains on the breathing phase transition of pillared layer MOFs: a force field investigation

Mechanistic insights into an unprecedented C-C bond activation on a Rh/Ga bimetallic complex: a combined experimental/computational approach.

Metal@MOF: loading of highly porous coordination polymers host lattices by metal organic chemical vapor deposition

Molecular dynamics simulation of benzene diffusion in MOF-5: importance of lattice dynamics

Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

Retrofitting metal-organic frameworks

Structural complexity in metal-organic frameworks: simultaneous modification of open metal sites and hierarchical porosity by systematic doping with defective linkers

Substituent-free gallium by hydrogenolysis of coordinated GaCp*: synthesis and structure of highly fluxional [Ru2(Ga)(GaCp*)7(H)3].

Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation.

Systematic first principles parameterization of force fields for metal-organic frameworks using a genetic algorithm approach

The [Ga2(C5Me5)]+ ion: bipyramidal double-cone structure and weakly coordinated, monovalent Ga+

The reaction of RhCp*(CH3)2(L)(L = pyridine, dmso) with GaCp* and AlCp*: a new type of carbon-carbon bond activation reaction.

TopoFF: MOF structure prediction using specifically optimized blueprints

Tribenzotriquinacene receptors for C60 fullerene rotors: towards C3 symmetrical chiral stators for unidirectionally operating nanoratchets

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

Verlet-like algorithms for Car-Parrinello molecular dynamics with unequal electronic occupations

Substituent-free gallium by hydrogenolysis of coordinated GaCp: synthesis and structure of highly fluxional [Ru2(Ga)(GaCp)7(H)3].

The reaction of RhCp(CH3)2(L)(L = pyridine, dmso) with GaCp and AlCp*: a new type of carbon-carbon bond activation reaction.