List of works - Péter G. Szalay

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

article

Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

scientific article published on 30 December 2019

Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces

scientific article published on 10 September 2019

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

scientific article published on 01 March 2011

Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory.

scientific article published in October 2006

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

scientific article published in April 2004

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene

scientific article published on 01 April 2004

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

scientific article published in September 2009

Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation ⬇️

scientific article published in May 2014

Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?

scientific article published on 21 December 2010

Benchmark studies on the building blocks of DNA. 1. Superiority of coupled cluster methods in describing the excited states of nucleobases in the Franck-Condon region

scientific article published on 6 June 2012

Benchmark studies on the building blocks of DNA. 2. Effect of biological environment on the electronic excitation spectrum of nucleobases

scientific article published on 22 August 2012

Benchmark studies on the building blocks of DNA. 3. Watson-Crick and stacked base pairs

scientific article

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States

scientific article published on 31 July 2014

Benchmarking coupled cluster methods on singlet excited states of nucleobases

scientific article published on 14 November 2014

Benchmarking for perturbative triple-excitations in EE-EOM-CC methods

scientific article published on 13 March 2013

Characterization of the excited states of DNA building blocks: a coupled cluster computational study

scientific article published on 10 August 2016

Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N‐heterocycles

scientific article published on 28 April 2022

Coupled-cluster techniques for computational chemistry: The CFOUR program package

scientific article published on 01 June 2020

Details of the Excited-State Potential Energy Surfaces of Adenine by Coupled Cluster Techniques

Development of highly accurate approximate scheme for computing the charge transfer integral

scientific article published in August 2015

Diagonal Born-Oppenheimer corrections to the ground electronic state potential energy surfaces of ozone: improvement of ab initio vibrational band centers for the 16O3, 17O3 and 18O3 isotopologues

scientific article published on 22 October 2020

Dimol Emission of Oxygen Made Possible by Repulsive Interaction

scientific article published on 5 July 2017

Does the “Reef Structure” at the Ozone Transition State towards the Dissociation Exist? New Insight from Calculations and Ultrasensitive Spectroscopy Experiments

scientific article published in Physical Review Letters

Efficient Sparse Matrix Algorithm to Speed Up the Calculation of the Ladder Term in Coupled Cluster Programs

scientific article published on 22 August 2012

Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations.

scientific article published in April 2005

First-Principles Calculation of Electron Spin-Rotation Tensors

scientific article published on 01 September 2010

HEAT: High accuracy extrapolatedab initiothermochemistry

scientific article published on 01 December 2004

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

scientific article published in August 2006

Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

scientific article published on 16 December 2020

Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFT.

scientific article published on 6 November 2015

Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States

scientific article published on 7 October 2016

Multiconfiguration self-consistent field and multireference configuration interaction methods and applications

scientific article published on 28 December 2011

Multireference Approaches for Excited States of Molecules

scientific article published on 24 July 2018

NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one

scientific article published on 24 May 2014

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

scientific article published on 01 October 2013

Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction

scientific article published on 01 July 2007

Quantum chemical MP2 results on some hydrates of cytosine: binding sites, energies and the first hydration shell

scientific article published on 21 October 2015

Reinterpretation of the UV spectrum of cytosine: only two electronic transitions?

scientific article published on July 2009

Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study

scientific article published on 14 January 2011

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

The interaction between cytosine tautomers and water: an MP2 and coupled cluster electron correlation study

Toward an Improved Ground State Potential Energy Surface of Ozone†