Lista de obras - Christian Ochsenfeld - Dominio Público Uruguay

A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S1-S0 transitions: Validation and application to azobenzene

artículo científico publicado en 2020

A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry

scientific article published on 01 November 2019

A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory ⬇️

artículo científico publicado el 7 de mayo de 2013

A range-separated generalized Kohn-Sham method including a long-range nonlocal random phase approximation correlation potential

scientific article published on 01 December 2020

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method

artículo científico publicado en 2018

An assessment of orbital energy corrections for the direct random phase approximation and explicit <i>σ</i>-functionals

artículo científico publicado en 2022

An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics ⬇️

artículo científico publicado el 10 de mayo de 2013

An improved molecular partitioning scheme for numerical quadratures in density functional theory

scientific article published on 01 November 2018

Base-Independent DNA Base-Excision Repair of 8-Oxoguanine

artículo científico publicado en 2018

Benchmarking the Accuracy of the Direct Random Phase Approximation and σ-Functionals for NMR Shieldings

artículo científico publicado en 2021

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

artículo científico publicado en 2017

Calculating free energies from the vibrational density of states function: Validation and critical assessment

artículo científico publicado en 2019

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

artículo científico publicado en 2020

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

artículo científico publicado en 2018

Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene

artículo científico publicado en 2020

Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds ⬇️

artículo científico publicado el 14 de abril de 2012

Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme

scientific article published on 02 July 2018

Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units

artículo científico publicado en 2022

Efficient Reduced-Scaling Second-Order Møller-Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric

artículo científico publicado en 2020

Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems

artículo científico publicado en 2017

Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals

artículo científico publicado en 2018

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

scientific article published on 01 May 2018

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory ⬇️

artículo científico publicado el 7 de enero de 2013

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units

artículo científico publicado en 2017

Exponential averaging <i>versus</i> umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5

artículo científico publicado en 2022

Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5

scientific article published on 25 November 2019

Gauge-origin dependence in electronic g-tensor calculations

artículo científico publicado en 2018

H2 Evolution with Covalent Organic Framework Photocatalysts

artículo científico publicado en 2018

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units

artículo científico publicado en 2021

Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory

artículo científico publicado en 2022

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units

artículo científico publicado en 2020

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods.

artículo científico publicado en 2017

Identifying Free Energy Hot-Spots in Molecular Transformations

scientific article published on 01 March 2019

Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA.

artículo científico publicado en 2017

Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals

artículo científico publicado en 2019

Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy

artículo científico publicado en 2021

Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level

scientific article published on 01 January 2019

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

artículo científico publicado en 2019

Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller-Plesset Perturbation Theory

artículo científico publicado en 2020

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism

artículo científico publicado en 2018

Molecular Insights into Carbon Dioxide Sorption in Hydrazone-Based Covalent Organic Frameworks with Tertiary Amine Moieties

artículo científico publicado en 2019

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

scientific article published on 25 November 2019

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules.

artículo científico publicado en 2017

Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method ⬇️

artículo científico publicado el 21 de febrero de 2011

QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148

artículo científico publicado en 2019

Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics

artículo científico publicado en 2021

Quantum-Chemical Study of the Discrimination against dNTP in the Nucleotide Addition Reaction in the Active Site of RNA Polymerase II.

artículo científico publicado en 2017

Quantum‐Chemical and Combined Quantum‐Chemical/Molecular‐Mechanical Studies on the Stabilization of a Twin Arginine Pair in Adenovirus Ad11 ⬇️

artículo científico publicado el 17 de diciembre de 2010

Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

scientific article published on 24 April 2020

Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase

scientific article published on 01 May 2019

Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller–Plesset Perturbation Theory

artículo científico publicado en 2018

Single-Site Photocatalytic H2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-Catalysts

artículo científico publicado en 2017

Structure Elucidation of a Melam-Melem Adduct by a Combined Approach of Synchrotron X-ray Diffraction and DFT Calculations

scientific article published on 24 May 2019

Sustained Solar H2 Evolution from a Thiazolo[5,4-d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Water

scientific article published on 01 July 2019

Tailor-Made Photoconductive Pyrene-Based Covalent Organic Frameworks for Visible-Light Driven Hydrogen Generation

scholarly article by Linus Stegbauer et al published 28 June 2018 in Advanced Energy Materials

Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants

artículo científico publicado en 2022

The Enzymatic Decarboxylation Mechanism of 5-Carboxy Uracil: A Comprehensive Quantum Chemical Study

artículo científico publicado en 2020

The Formation of HCS and HCSH Molecules and Their Role in the Collision of Comet Shoemaker-Levy 9 with Jupiter ⬇️

artículo científico publicado el 20 de febrero de 1998

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric.

artículo científico publicado en 2017

Lista de obras de Christian Ochsenfeld

A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S1-S0 transitions: Validation and application to azobenzene

A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry

A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory ⬇️

A range-separated generalized Kohn-Sham method including a long-range nonlocal random phase approximation correlation potential

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method

An assessment of orbital energy corrections for the direct random phase approximation and explicit <i>σ</i>-functionals

An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics ⬇️

An improved molecular partitioning scheme for numerical quadratures in density functional theory

Base-Independent DNA Base-Excision Repair of 8-Oxoguanine

Benchmarking the Accuracy of the Direct Random Phase Approximation and σ-Functionals for NMR Shieldings

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

Calculating free energies from the vibrational density of states function: Validation and critical assessment

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene

Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds ⬇️

Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme

Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units

Efficient Reduced-Scaling Second-Order Møller-Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric

Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems

Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory ⬇️

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units

Exponential averaging <i>versus</i> umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5

Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5

Gauge-origin dependence in electronic g-tensor calculations

H2 Evolution with Covalent Organic Framework Photocatalysts

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units

Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods.

Identifying Free Energy Hot-Spots in Molecular Transformations

Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA.

Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals

Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy

Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller-Plesset Perturbation Theory

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism

Molecular Insights into Carbon Dioxide Sorption in Hydrazone-Based Covalent Organic Frameworks with Tertiary Amine Moieties

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules.

Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method ⬇️

QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148

Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics

Quantum-Chemical Study of the Discrimination against dNTP in the Nucleotide Addition Reaction in the Active Site of RNA Polymerase II.

Quantum‐Chemical and Combined Quantum‐Chemical/Molecular‐Mechanical Studies on the Stabilization of a Twin Arginine Pair in Adenovirus Ad11 ⬇️

Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase

Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller–Plesset Perturbation Theory

Single-Site Photocatalytic H2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-Catalysts

Structure Elucidation of a Melam-Melem Adduct by a Combined Approach of Synchrotron X-ray Diffraction and DFT Calculations

Sustained Solar H2 Evolution from a Thiazolo[5,4-d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Water

Tailor-Made Photoconductive Pyrene-Based Covalent Organic Frameworks for Visible-Light Driven Hydrogen Generation

Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants

The Enzymatic Decarboxylation Mechanism of 5-Carboxy Uracil: A Comprehensive Quantum Chemical Study

The Formation of HCS and HCSH Molecules and Their Role in the Collision of Comet Shoemaker-Levy 9 with Jupiter ⬇️

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric.