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List of works by Christoph Riplinger

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

scientific article published in April 2017

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

scientific article published in January 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)].

scientific article published in January 2018

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

scientific article published on 26 August 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

scientific article published on June 2009

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

scientific article published on 16 October 2012

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

scientific article

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

scientific article published on July 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

scientific article published on 6 February 2014

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

scientific article published on 21 March 2019

Multilevel Approaches within the Local Pair Natural Orbital Framework

scientific article published on 7 June 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

scientific article published in October 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

scientific article published on 22 March 2017

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

scientific article published on 05 July 2022

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

scientific article published on 20 May 2010

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

scientific article published on January 2016

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

scientific article published on July 2015

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

scientific article published on April 2016

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

scientific article

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

scientific article

The ORCA quantum chemistry program package

scientific article published on 01 June 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

scientific article published on 12 June 2017

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

scientific article published on 24 November 2020

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