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List of works by Mihaly Kallay

A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States

scientific article published on 05 January 2021

A general-order local coupled-cluster method based on the cluster-in-molecule approach.

scientific article published in September 2011

A new family of bioorthogonally applicable fluorogenic labels.

scientific article

A non-fluorinated monobenzocyclooctyne for rapid copper-free click reactions.

scientific article published on 20 December 2011

A quasiparticle-based multi-reference coupled-cluster method

scientific article published on 01 October 2014

A systematic way for the cost reduction of density fitting methods

scientific article published on 01 December 2014

Accurate Diels-Alder reaction energies from efficient density functional calculations.

scientific article

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications

scientific article published on 05 January 2021

Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach

scientific article published on 13 January 2022

Accurate Theoretical Thermochemistry for Fluoroethyl Radicals

scientific article published on 10 January 2017

An efficient linear-scaling CCSD(T) method based on local natural orbitals ⬇️

scientific article published on September 7, 2013

An uracil-linked hydroxyflavone probe for the recognition of ATP.

scientific article

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

scientific article published in October 2006

Analytic second derivatives for general coupled-cluster and configuration-interaction models

scientific article published on 01 April 2004

Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods

scientific article published on 11 September 2019

Approximate treatment of higher excitations in coupled-cluster theory.

scientific article published in December 2005

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case

scientific article published on 01 October 2008

Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory

scientific article published on 01 July 2006

Benchmark Theoretical Study on the Dissociation Energy of Chlorine ⬇️

scientific article published on 07 June 2011

Calculation of excited-state properties using general coupled-cluster and configuration-interaction models.

scientific article published in November 2004

Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models

scientific article published on 01 October 2007

Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?

scientific article published on 24 February 2022

Combined Density Functional and Algebraic-Diagrammatic Construction Approach for Accurate Excitation Energies and Transition Moments

scientific article published on 16 July 2019

Construction and application of a new dual-hybrid random phase approximation

scientific article published on 11 September 2015

Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation

scientific article published on 13 November 2019

Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation.

scientific article

Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques.

scientific article published in March 2011

Coupled-cluster methods including noniterative corrections for quadruple excitations

scientific article published on 01 August 2005

Dissociation of the fluorine molecule.

scientific article published on 19 June 2013

Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes

scientific article published on 13 August 2018

Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals

scientific article published on 01 September 2018

Efficient evaluation of three-center Coulomb integrals.

scientific article published in May 2017

Efficient singlet-state deactivation of cyano-substituted indolines in protic solvents via CN--HO hydrogen bonds.

scientific article published in December 2007

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations.

scientific article published on 11 September 2017

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

scientific article published in April 2005

Experimental evidence of TICT state in 4-piperidinyl-1,8-naphthalimide - a kinetic and mechanistic study

scientific article published on 01 April 2018

Femtosecond studies of charge-transfer mediated proton transfer in 2-butylamino-6-methyl-4-nitropyridine N-oxide

scientific article published on 01 June 2006

Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz.

scientific article published in February 2010

Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level

scientific article published on 01 August 2007

General implementation of the relativistic coupled-cluster method

scientific article published on 01 December 2010

HEAT: High accuracy extrapolatedab initiothermochemistry

scientific article published on 01 December 2004

High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes

scientific article published on 10 July 2018

High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules ⬇️

scientific article published on June 15, 2011

High-accuracy theoretical study on the thermochemistry of several formaldehyde derivatives.

scientific article published on 16 November 2010

High-accuracy theoretical thermochemistry of atmospherically important nitrogen oxide derivatives

scientific article published on 23 March 2011

High-accuracy theoretical thermochemistry of fluoroethanes.

scientific article published on 19 June 2014

High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives

scientific article published on 01 December 2010

Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory

scientific article published on 01 December 2010

Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications

scientific article published on 12 December 2019

Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications

scientific article published on 05 April 2021

Linear-scaling implementation of the direct random-phase approximation.

scientific article

Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy

scientific article published on 04 August 2017

New generation of bioorthogonally applicable fluorogenic dyes with visible excitations and large Stokes shifts

scientific article published on 23 June 2014

Novel strategy to implement active-space coupled-cluster methods

scientific article published on 01 March 2018

Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications

scientific article published on 24 July 2018

Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform

scientific article published in June 2017

Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals

scientific article published on 14 February 2019

Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach

scientific article published on 09 October 2019

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

scientific article

Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange Method

scientific article published on 06 November 2019

Resolution of 1-n-butyl-3-methyl-3-phospholene 1-oxide with TADDOL derivatives and calcium salts of O,O'-Dibenzoyl-(2R,3R)- or O,O'-di-p-toluoyl-(2R,3R)-tartaric acid

scientific article published on 08 February 2014

Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional.

scientific article published on 22 March 2018

Solvation and protonation of coumarin 102 in aqueous media: a fluorescence spectroscopic and theoretical study.

scientific article published on 2 July 2014

Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States

scientific article published on 21 June 2021

State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve

scientific article published on 01 October 2004

The Cotton-Mouton effect of neon and argon: a benchmark study using highly correlated coupled cluster wave functions

scientific article published on 01 November 2004

The MRCC program system: Accurate quantum chemistry from water to proteins

scientific article published on 01 February 2020

The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes

scientific article published on 01 August 2006

The π-Electron Delocalization in 2-Oxazolines Revisited: Quantification and Comparison with Its Analogue in Esters

scientific article (publication date: 21 August 2015)

Theoretical and thermochemical network approaches to determine the heats of formation for HO2 and its ionic counterparts

scientific article published on 06 February 2015

Thermochemistry of Uracil, Thymine, Cytosine, and Adenine

scientific article published on 26 April 2019

Towards highly accurate ab initio thermochemistry of larger systems: benzene

scientific article published on 01 July 2011

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

scientific article

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