Péter R. Nagy
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View article: Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions Open
Predicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding. Accurately ac…
View article: Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding
Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding Open
Reliable thermochemical modeling of reaction mechanisms requires hybrid DFT or higher-level models as well as inclusion of environment, conformer, thermal, etc. effects. Quantum embedding, such as the Huzinaga-equation and projection-based…
View article: Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources
Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources Open
Decades of advancements and thousands of successful applications have contributed to the reliability of density functional theory (DFT) methods. Especially in main group chemistry, DFT predictions tend to be increasingly more reliable. In …
View article: Understanding DFT uncertainties for more reliable reactivity predictions by advancing the analysis of error sources
Understanding DFT uncertainties for more reliable reactivity predictions by advancing the analysis of error sources Open
Decades of advancements and thousands of successful applications contributed to the reliability of density functional theory (DFT) methods. Especially in main group chemistry, DFT predictions tend to be increasingly more predictive. In thi…
View article: Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems
Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems Open
Accurately modeling non-covalent interactions (NCIs) involving charged systems remains an outstanding challenge in Density Functional Theory (DFT), with implications across natural and life sciences, engineering, e.g., in biochemistry, cat…
View article: Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation
Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation Open
Parallel algorithms to accelerate explicitly correlated second-order Mo̷ller-Plesset (MP2) and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations and benchmarks on extended molecular systems are reported. A…
View article: Overview of Developments in the MRCC Program System
Overview of Developments in the MRCC Program System Open
mrcc is a versatile suite of quantum chemistry programs designed for accurate ab initio and density functional theory (DFT) calculations. This contribution outlines the general features and recent developments of the package. The mo…
View article: An overview of developments in the MRCC program system
An overview of developments in the MRCC program system Open
Mrcc is a versatile suite of quantum chemistry programs designed for accurate ab initio and density functional theory (DFT) calculations. This contribution outlines the general features and recent developments of the package. The most popu…
View article: Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions Open
Predicting the binding affinity of ligand molecules to protein pockets is a key step in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a wide range of attractive and repulsive electronic interactions invoked …
View article: Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments
Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments Open
While hydroformylation is a central homogeneous catalytic industrial processes, we find a relatively large (17 kcal/mol) scatter of DFT reaction enthalpies with a range of widely-employed DFT methods, unexpected in organic chemistry. Thus,…
View article: Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications
Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications Open
Recent advances in local electron correlation approaches have enabled the relatively routine access to CCSD(T) [that is, coupled cluster (CC) with single, double, and perturbative triple excitations] computations for molecules of a hundred…
View article: Advancing non-atom-centered basis methods for more accurate interaction energies: benchmarks and large-scale applications
Advancing non-atom-centered basis methods for more accurate interaction energies: benchmarks and large-scale applications Open
Recent advances in local electron correlation approaches enable the relatively routine access to CCSD(T) [that is coupled cluster (CC) with single, double, and perturbative triple excitations] computations for molecules of a hundred or mor…
View article: Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections
Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections Open
The calculation of density-based basis-set correction (DBBSC), which remedies the basis-set incompleteness (BSI) error of the correlation energy, is combined with local approximations. Aiming at large-scale applications, the procedure is i…
View article: Basis-set limit CCSD(T) energies for large molecules with local natural orbitals and reduced-scaling basis-set corrections
Basis-set limit CCSD(T) energies for large molecules with local natural orbitals and reduced-scaling basis-set corrections Open
The calculation of density-based basis-set correction (DBBSC), which remedies the basis-set incompleteness (BSI) error of the correlation energy, is combined with local approximations. Aiming at large-scale applications, the procedure is i…
View article: State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms Open
We review the current capabilities of local electron correlation methods up to the coupled cluster model with single, double, and perturbative triple excitations [CCSD(T)], which is a gold standard in quantum chemistry. The main computatio…
View article: “Where are we headed?” To better understand the career paths and barriers psychiatrists, psychologists, and psychotherapists face in Hungary. An outline of a quantitative and qualitative study
“Where are we headed?” To better understand the career paths and barriers psychiatrists, psychologists, and psychotherapists face in Hungary. An outline of a quantitative and qualitative study Open
Introduction Becoming a psychiatrist, clinical psychologist or psychotherapist involves a complex set of skills that require extensive training. Clinical practice development and professional and personal identity formation are closely int…
View article: Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces
Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces Open
The theory of analytic gradients is presented for the projector-based density functional theory (DFT) embedding approach utilizing the Huzinaga-equation. The advantages of the Huzinaga-equation-based formulation are demonstrated. In partic…
View article: Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces
Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces Open
The theory of analytic gradients is presented for the projector-based density functional theory (DFT) embedding approach utilizing the Huzinaga-equation. The advantages of the Huzinaga-equation-based formulation are demonstrated. In partic…
View article: State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms Open
We review the current capabilities of local electron correlation methods up to the gold standard CCSD(T) level, which are now capable of routinely reaching large systems of practical interest in p- and d-block, as well as surface and bioch…
View article: Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules
Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules Open
Developing full-dimensional machine-learned potentials with the current gold-standard coupled-cluster (CC) level is a challenging already for medium-sized molecules due to the high computational cost. Consequently, researchers are often bo…
View article: Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules
Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules Open
Developing full-dimensional machine-learned potentials with the current “gold-standard” coupled-cluster (CC) level is challenging for medium-sized molecules due to the high computational cost. Consequently, researchers are often bound to u…
View article: Polarizable AMOEBA Model for Simulating Mg <sup>2+</sup> ·Protein·Nucleotide Complexes
Polarizable AMOEBA Model for Simulating Mg <sup>2+</sup> ·Protein·Nucleotide Complexes Open
Molecular mechanics (MM) simulations have the potential to provide detailed insights into the mechanisms of enzymes that utilize nucleotides as cofactors. In most cases, the activities of these enzymes also require the binding of divalent …
View article: Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments Open
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key quantity where experimental measurements and theoretical…
View article: Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications
Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications Open
The extension of the highly optimized local natural orbital (LNO) coupled cluster (CC) with single-, double-, and perturbative triple excitations [LNO-CCSD(T)] method is presented for high-spin open-shell molecules based on restricted open…
View article: A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO
A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO Open
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage and many more. It is the key quantity where experimental measurements and theoretical …
View article: A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO
A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO Open
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage and many more. It is the key quantity where experimental measurements and theoretical …
View article: Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation
Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation Open
Our recently developed conventional, explicitly correlated, and local natural orbital (LNO) based coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] methods are utilised to closely approach the basis set lim…
View article: Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach Open
Several approximations are introduced and tested to reduce the computational expenses of the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method for both closed and open-shell species. First…
View article: Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics
Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics Open
In this computational study, we report on the stability of cyclic phosphinyl radicals with an aim for a systematical assessment of stabilization effects. The radical stabilization energies (RSEs) were calculated using isodesmic reactions f…
View article: Sensor fusion for the accurate non-invasive measurement of blood pressure
Sensor fusion for the accurate non-invasive measurement of blood pressure Open
The paper demonstrates that ECG and photoplethysmographic (PPG) signals recorded in parallel with cuff pressure help improve the accuracy of non-invasive blood pressure (BP) measurement. The proposed method eliminates erroneous results of …