Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach von Hrivnák, Tomáš, Reis, Heribert, Neogrády, Pavel, Zaleśny, Robert, Medved’, Miroslav

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DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms von Vrška, Dávid, Urban, Miroslav, Neogrády, Pavel, Pittner, Jiří, Blaško, Martin, Pitoňák, Michal

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Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4 von Vrška, Dávid, Neogrády, Pavel, Kellö, Vladimir, Urban, Miroslav, Pitoňák, Michal

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Software News and Update MOLCAS 7: The Next Generation von Aquilante, Francesco, de Vico, Luca, Ferré, Nicolas, Ghigo, Giovanni, Malmqvist, Per-Åke, Neogrády, Pavel, Pedersen, Thomas Bondo, Pitonak, Michal, Reiher, Markus, Roos, Bjorn O., Serrano-Andrés, Luis, Urban, Miroslav, Veryazov, Valera, Lindh, Roland

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A three-ions model of electrodiffusion kinetics in a nanochannel von Sebechlebská, Táňa, Neogrády, Pavel, Valent, Ivan

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Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data von Pitoňák, Michal, Neogrády, Pavel, Černý, Jiří, Grimme, Stefan, Hobza, Pavel

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Electrodiffusion Kinetics of Ionic Transport in a Simple Membrane Channel von Valent, Ivan, Petrovič, Pavol, Neogrády, Pavel, Schreiber, Igor, Marek, Miloš

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Electron Affinities of Small Uracil−Water Complexes: A Comparison of Benchmark CCSD(T) Calculations with DFT von Dedíková, Pavlína, Neogrády, Pavel, Urban, Miroslav

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Atmospheric Reactivity of CH2ICl with OH Radicals: High-Level OVOS CCSD(T) Calculations for the X‑Abstraction Pathways (X = H, Cl, or I) von Šulková, Katarína, Šulka, Martin, Louis, Florent, Neogrády, Pavel

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Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompo... von Boström, Jonas, Pitoňák, Michal, Aquilante, Francesco, Neogrády, Pavel, Pedersen, Thomas Bondo, Lindh, Roland

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Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy von Škoviera, Ján, Neogrády, Pavel, Louis, Florent, Pitoňák, Michal, Černušák, Ivan

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Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer von Pitoňák, Michal, Riley, Kevin E., Neogrády, Pavel, Hobza, Pavel

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Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent... von Melicherčík, Miroslav, Suchá, Denisa, Neogrády, Pavel, Pitoňák, Michal

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Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems von Melicherčík, Miroslav, Pitoňák, Michal, Kellö, Vladimír, Hobza, Pavel, Neogrády, Pavel

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Electron Affinities of Uracil: Microsolvation Effects and Polarizable Continuum Model von Melicherčík, Miroslav, Pašteka, Lukáš F, Neogrády, Pavel, Urban, Miroslav

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Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3-6 von Šulka, Martin, Pitoňák, Michal, Černušák, Ivan, Urban, Miroslav, Neogrády, Pavel

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Fe–Li Interactions in Ferrocenyllithium Compounds von Malastová, Andrea, Vallo, Ján, Almássy, Ambroz, Pitoňák, Michal, Neogrády, Pavel, Šebesta, Radovan

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CCSD(T) calculations of the electron affinity of the uracil molecule von Dedíková, Pavlína, Demovič, Lukáš, Pitoňák, Michal, Neogrády, Pavel, Urban, Miroslav

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Interactions of model biomolecules. Benchmark CC calculations within MOLCAS von Urban, Miroslav, Pitoňák Michal, Neogrády Pavel, Dedíková Pavlína, Hobza Pavel

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MS-CASPT2 study of the ground and low lying states of CsH von Škoviera, Ján, Černušák, Ivan, Louis, Florent, Neogrády, Pavel

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