P. Nagy

发表

Improved description of ligand polarization enhances transferability of ion-ligand interactions.

A. Tkatchenko, Yasmine S Al-Hamdani, S. Varma, 2020, The Journal of chemical physics.

Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems

R. Schneider, F. Verstraete, V. Murg, 2015, Journal of chemical theory and computation.

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

A. Tkatchenko, Mihály Kállay, Yasmine S Al-Hamdani, 2020, Nature Communications.

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

Mihály Kállay, P. Nagy, M. Kállay, 2017, The Journal of chemical physics.

Stereocontrol in Diphenylprolinol Silyl Ether Catalyzed Michael Additions: Steric Shielding or Curtin-Hammett Scenario?

I. Pápai, P. Nagy, Ágnes Révész, 2017, Journal of the American Chemical Society.

Theoretical vibrational optical activity of chiral carbon nanoparticles: Fullerenes and carbon nanotubes

P. Surján, L. Biró, P. Nagy, 2014 .

Perspectives of APSG‐based multireference perturbation theories

P. Surján, P. Nagy, Á. Szabados, 2014 .

Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation

Mihály Kállay, P. Nagy, László Gyevi-Nagy, 2022, Molecular Physics.

Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach

Mihály Kállay, P. Nagy, László Gyevi-Nagy, 2022, Journal of chemical theory and computation.

Catalytic hydrogenation with frustrated Lewis pairs: selectivity achieved by size-exclusion design of Lewis acids.

I. Pápai, T. Soós, P. Nagy, 2012, Chemistry.

Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics

P. Nagy, Z. Benkő, Anna Ott, 2022, Inorganic chemistry.

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

Mihály Kállay, P. Nagy, P. Szabó, 2021, Journal of chemical theory and computation.

Integral-direct and parallel implementation of the CCSD(T) method: algorithmic developments and large-scale applications.

Laszlo Gyevi-Nagy, Mihaly Kallay, Péter R Nagy, 2019, Journal of chemical theory and computation.

Approaching the basis set limit of CCSD(T) energies for large molecules with local natural orbital coupled-cluster methods.

Mihály Kállay, P. Nagy, M. Kállay, 2019, Journal of chemical theory and computation.

Vibrational optical activity of chiral carbon nanoclusters treated by a generalized π-electron method.

P. Surján, P. Nagy, Á. Szabados, 2014, The Journal of chemical physics.

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

Mihály Kállay, Péter R Nagy, Bence Hégely, 2018, Journal of chemical theory and computation.

An Integral-Direct Linear-Scaling Second-Order Møller-Plesset Approach.

Mihály Kállay, P. Nagy, Gyula Samu, 2016, Journal of chemical theory and computation.

Exact density functional and wave function embedding schemes based on orbital localization

György G. Ferenczy, Mihály Kállay, Bence Hégely, 2016 .

Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies

Mihály Kállay, P. Nagy, László Gyevi-Nagy, 2021, Molecular Physics.

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

Mihály Kállay, P. Nagy, László Gyevi-Nagy, 2021, Journal of chemical theory and computation.

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

Zoltán Rolik, Mihály Kállay, Péter R Nagy, 2020, The Journal of chemical physics.

Reduced-scaling correlation methods for the excited states of large molecules: implementation and benchmarks for the second-order algebraic-diagrammatic construction approach.

Mihály Kállay, P. Nagy, Dávid Mester, 2019, Journal of chemical theory and computation.

Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments

Mihály Kállay, P. Nagy, Dávid Mester, 2018 .

Unitary perturbation theory applied to multiconfigurational reference functions

P. Nagy, Á. Szabados, 2013 .

Size-consistent explicitly correlated triple excitation correction.

Mihály Kállay, P. Nagy, László Gyevi-Nagy, 2021, The Journal of chemical physics.

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

Mihály Kállay, P. Nagy, Gyula Samu, 2018, Journal of chemical theory and computation.

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

Mihály Kállay, P. Nagy, Dávid Mester, 2017, The Journal of chemical physics.

Tree tensor network state study of the ionic-neutral curve crossing of LiF

F. Verstraete, V. Murg, R. Schneider, 2014, 1403.0981.

Transferable interactions of Li+ and Mg2+ ions in polarizable models.

Sagar A. Pandit, E. Jakobsson, S. Varma, 2020, The Journal of chemical physics.

Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes.

P. Surján, P. Nagy, J. Koltai, 2016, The journal of physical chemistry. A.

Novel orthogonalization and biorthogonalization algorithms

P. Nagy, Á. Szabados, P. Jeszenszki, 2015, Theoretical Chemistry Accounts.

Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling

György Tarczay, D. Bonifazi, P. Nagy, 2017, 1709.10316.

Mayer’s orthogonalization: relation to the Gram-Schmidt and Löwdin’s symmetrical scheme

Péter R. Surján, P. Surján, P. Nagy, 2012, Theoretical Chemistry Accounts.

Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling

György Tarczay, D. Bonifazi, P. Nagy, 2017, 1709.10316.

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments

A. Michaelides, Andrea Zen, V. Kapil, 2023, Journal of the American Chemical Society.

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

Mihály Kállay, P. Nagy, Bence Hégely, 2018, Journal of chemical theory and computation.

Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections

Mihály Kállay, P. Nagy, Dávid Mester, 2024, Journal of chemical theory and computation.