Lista de obras - Lars Goerigk - Dominio Público Uruguay

A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions

artículo científico publicado en 2018

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals.

artículo científico publicado en 2009

A Semiconducting Cationic Square-Grid Network with FeIII Centers Displaying Unusual Dynamic Behavior

artículo científico publicado en 2020

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

artículo científico publicado en 2017

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

artículo científico publicado en 2015

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

artículo científico publicado en 2011

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

artículo científico publicado en 2013

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

artículo científico publicado en 2015

Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

scientific article published in 2021

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

artículo científico publicado en 2011

CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

scientific article published on 23 April 2021

Clam-like Cyclotricatechylene-based Capsules: Identifying the Roles of Protonation State and Guests as well as the Drivers for Stability and (Anti-)Cooperativity

scientific article published on 05 February 2020

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

artículo científico publicado en 2009

DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometries

scientific article published on 01 September 2020

Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons

artículo científico publicado en 2011

Effect of the damping function in dispersion corrected density functional theory

artículo científico publicado en 2011

Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries.

artículo científico publicado en 2013

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

artículo científico publicado en 2010

Erratum to "Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights"

scientific article published on 29 January 2020

First Steps Towards Quantum Refinement of Protein X-Ray Structures

artículo científico publicado en 2012

Global double hybrids do not work for charge transfer: A comment on "Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states"

artículo científico publicado en 2021

Highly Fluorescent Pyridinium Betaines for Light Harvesting.

artículo científico publicado en 2017

How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?

artículo científico publicado en 2014

Non-Aqueous Microwave-Assisted Syntheses of Deca- and Hexa-Molybdovanadates.

artículo científico publicado en 2017

On the inclusion of post-MP2 contributions to double-hybrid density functionals.

artículo científico publicado en 2015

Photoisomerization action spectroscopy: flicking the protonated merocyanine-spiropyran switch in the gas phase.

artículo científico publicado en 2015

Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate

artículo científico publicado en 2008

Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures.

artículo científico publicado en 2014

Semi-conducting mixed-valent X4TCNQI−/II− (X = H, F) charge-transfer complexes with C6H2(NH2)4

artículo científico publicado en 2020

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

artículo científico publicado en 2018

Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime

artículo científico publicado en 2017

The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

scientific article published on 01 February 2010

The non-local kernel in van-der-Waals density functionals as an additive correction - an extensive analysis with special emphasis on the B97M-V and ωB97M-V approaches

article

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

artículo científico publicado en 2020

Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling.

artículo científico publicado en 2017

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies

artículo científico publicado en 2021

Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights

artículo científico publicado en 2019

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

artículo científico publicado en 2015

Visible-Light-Driven “On”/“Off” Photochromism of a Polyoxometalate Diarylethene Coordination Complex

scientific article published on 26 July 2018

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

article

ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies

scientific article published on 08 August 2019

Lista de obras de Lars Goerigk

A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals.

A Semiconducting Cationic Square-Grid Network with FeIII Centers Displaying Unusual Dynamic Behavior

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Clam-like Cyclotricatechylene-based Capsules: Identifying the Roles of Protonation State and Guests as well as the Drivers for Stability and (Anti-)Cooperativity

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometries

Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons

Effect of the damping function in dispersion corrected density functional theory

Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries.

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

Erratum to "Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights"

First Steps Towards Quantum Refinement of Protein X-Ray Structures

Global double hybrids do not work for charge transfer: A comment on "Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states"

Highly Fluorescent Pyridinium Betaines for Light Harvesting.

How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?

Non-Aqueous Microwave-Assisted Syntheses of Deca- and Hexa-Molybdovanadates.

On the inclusion of post-MP2 contributions to double-hybrid density functionals.

Photoisomerization action spectroscopy: flicking the protonated merocyanine-spiropyran switch in the gas phase.

Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate

Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures.

Semi-conducting mixed-valent X4TCNQI−/II− (X = H, F) charge-transfer complexes with C6H2(NH2)4

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime

The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

The non-local kernel in van-der-Waals density functionals as an additive correction - an extensive analysis with special emphasis on the B97M-V and ωB97M-V approaches

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling.

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies

Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

Visible-Light-Driven “On”/“Off” Photochromism of a Polyoxometalate Diarylethene Coordination Complex

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies