Lista de obras -

A near-linear scaling equation of motion coupled cluster method for ionized states

scientific article published on 01 June 2018

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

artículo científico publicado en 2017

An efficient and near linear scaling pair natural orbital based local coupled cluster method

artículo científico publicado en 2013

Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).

scientific article published on 06 September 2016

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].

artículo científico publicado en 2018

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

artículo científico publicado en 2016

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

scientific article published on 01 April 2020

Direct detection and characterization of chloride in the active site of the low-pH form of sulfite oxidase using electron spin echo envelope modulation spectroscopy, isotopic labeling, and density functional theory calculations

artículo científico publicado en 2009

ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase

artículo científico publicado en 2012

Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases

artículo científico publicado en 2012

Interaction of radical pairs through-bond and through-space: scope and limitations of the point-dipole approximation in electron paramagnetic resonance spectroscopy

artículo científico publicado en 2009

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]

scientific article published on 01 January 2020

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

artículo científico publicado en 2014

Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application

artículo científico publicado en 2019

Multilevel Approaches within the Local Pair Natural Orbital Framework

artículo científico publicado en 2017

NAMD goes quantum: an integrative suite for hybrid simulations

scientific article published on 26 March 2018

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

artículo científico publicado en 2013

New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations

scholarly article by Christoph Riplinger et al published 22 January 2014 in Chemistry—A European Journal

Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

artículo científico publicado en 2017

Quantum computing in pharma: A multilayer embedding approach for near future applications

artículo científico publicado en 2022

Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations

artículo científico publicado en 2010

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

artículo científico

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

artículo científico publicado en 2015

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

artículo científico

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

artículo científico publicado en 2017

Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry.

artículo científico publicado en 2007

The ORCA quantum chemistry program package

artículo científico publicado en 2020

The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study

scholarly article by Christoph Riplinger & Frank Neese published 16 November 2011 in ChemPhysChem

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

artículo científico publicado en 2017

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding

artículo científico publicado en 2020

Lista de obras de

A near-linear scaling equation of motion coupled cluster method for ionized states

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

An efficient and near linear scaling pair natural orbital based local coupled cluster method

Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

Direct detection and characterization of chloride in the active site of the low-pH form of sulfite oxidase using electron spin echo envelope modulation spectroscopy, isotopic labeling, and density functional theory calculations

ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase

Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases

Interaction of radical pairs through-bond and through-space: scope and limitations of the point-dipole approximation in electron paramagnetic resonance spectroscopy

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application

Multilevel Approaches within the Local Pair Natural Orbital Framework

NAMD goes quantum: an integrative suite for hybrid simulations

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations

Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

Quantum computing in pharma: A multilayer embedding approach for near future applications

Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry.

The ORCA quantum chemistry program package

The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding