Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations

por Mester, Dávid, Kállay, Mihály
Publicado 2023

Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level

por Mester, Dávid, Kállay, Mihály
Publicado 2023

Basis Set Limit of CCSD(T) Energies: Explicit Correlation Versus Density-Based Basis-Set Correction

por Mester, Dávid, Kállay, Mihály
Publicado 2023

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

por Mester, Dávid, Kállay, Mihály
Publicado 2021

Oxygen Reduction Reaction on N-Doped Graphene: Effect of Positions and Scaling Relations of Adsorption Energies

por Ganyecz, Ádám, Kállay, Mihály
Publicado 2021

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

por Mester, Dávid, Kállay, Mihály
Publicado 2021

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

por Mester, Dávid, Kállay, Mihály
Publicado 2022

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

por Mester, Dávid, Kállay, Mihály
Publicado 2022

Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges

por Ganyecz, Ádám, Kállay, Mihály
Publicado 2022

Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations

por Mester, Dávid, Kállay, Mihály
Publicado 2023

Péter R. Surján: a festschrift from theoretical chemistry accounts

por Szabados, Ágnes, Kállay, Mihály, Szalay, Péter G
Publicado 2016

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

por Gyevi-Nagy, László, Kállay, Mihály, Nagy, Péter R.
Publicado 2021

Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications

por Szabó, P. Bernát, Csóka, József, Kállay, Mihály, Nagy, Péter R.
Publicado 2023

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

por Szabó, P. Bernát, Csóka, József, Kállay, Mihály, Nagy, Péter R.
Publicado 2021

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

por Kállay, Mihály, Horváth, Réka A., Gyevi-Nagy, László, Nagy, Péter R.
Publicado 2022

Turning Red without Feeling Embarrassed—Xanthenium-Based Photocages for Red-Light-Activated Phototherapeutics

por Egyed, Alexandra, Németh, Krisztina, Molnár, Tibor Á., Kállay, Mihály, Kele, Péter, Bojtár, Márton
Publicado 2023

Conditionally Activatable Visible-Light Photocages

por Bojtár, Márton, Németh, Krisztina, Domahidy, Farkas, Knorr, Gergely, Verkman, András, Kállay, Mihály, Kele, Péter
Publicado 2020

Performance of Multilevel Methods for Excited States

por Hégely, Bence, Szirmai, Ádám B., Mester, Dávid, Tajti, Attila, Szalay, Péter G., Kállay, Mihály
Publicado 2022

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

por Fimberger, Martin, Luef, Klaus P., Payerl, Claudia, Fischer, Roland C., Stelzer, Franz, Kállay, Mihály, Wiesbrock, Frank
Publicado 2015

An uracil-linked hydroxyflavone probe for the recognition of ATP

por Bojtár, Márton, Janzsó-Berend, Péter Zoltán, Mester, Dávid, Hessz, Dóra, Kállay, Mihály, Kubinyi, Miklós, Bitter, István
Publicado 2018