List of works - Robert Izsak

A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

scientific article published on 01 April 2019

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

scientific article published on 01 June 2018

A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism.

scientific article published in June 2017

Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

scientific article published on 26 June 2019

An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials

scientific article published on 01 September 2018

An overlap fitted chain of spheres exchange method.

scientific article published in October 2011

Automatic active space selection for the similarity transformed equations of motion coupled cluster method.

scientific article published in February 2017

Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.

scientific article published in September 2014

Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean?

scientific article published in 2011

Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach

scientific article published on 09 August 2019

Efficient simulation of overtones and combination bands in resonant Raman spectra

scientific article published on 01 June 2019

Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy

scientific article published on 24 December 2012

Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies.

scientific article published on 5 December 2017

Folded and Unfolded Conformations of the ω-3 Polyunsaturated Fatty Acid Family: CH3CH2[CHCHCH2]B[CH2]MCOOH. First Principles Study

scientific article published in May 2006

Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy

scientific article published on 26 May 2021

Geometry of the magic number H+(H2O)21 water cluster by proxy

scientific article published on 01 February 2015

High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene.

scientific article published on September 2009

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

scientific article published on 21 March 2019

On the theoretical prediction of fluorescence rates from first principles using the path integral approach

scientific article published in January 2018

Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

scientific article published on 15 February 2019

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

scientific article published on 05 July 2022

Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases

scientific article published in July 2013

Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space.

scientific article published in September 2013

Role of Aromacity, Ring Strain, and Stereochemistry of Selected Disulfides and Their Congeners in the Oxidative Linkage of DNA Strands at the Major Groove. A Computational Study

scientific article published on 13 September 2006

Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

scientific article

Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.