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Wyniki wyszukiwania dla: INTERATOMIC POTENTIALS, MOLECULAR DYNAMICS
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Dane BadawczeThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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RS-REMD Protein-GAG Interaction Dataset in CHARMM36m
Dane BadawczeThe dataset includes input files, simulation parameters, and analysis scripts used in Repulsive Scaling Replica Exchange Molecular Dynamics (RS-REMD) simulations to study protein–glycosaminoglycan (GAG) interactions. In this study, the RS-REMD method was applied for molecular docking of GAGs and carbohydrates to selected protein targets. Molecular Mechanics...
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DNA G-quadruplex structures obtained through MD-based folding procedure
Dane BadawczeThe dataset contains structures of DNA G-quadruplexes (G4s), obtained through steered molecular dynamics simulations, for 128 oligonucleotides capable of forming 3- and 2-tetrad G4s. The general sequence of the oligonucleotides is GxTiGxTjGxTkGx, where x = 3 or 2 for 3- and 2-tetrad G4s, respectively, while i, j, and k vary independently from 1 to 4,...
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Born-Oppenheimer potential energy curves of the NaK molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the KRb molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Dane BadawczeThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...