Search Results - "Bakó, Imre"

Variations of the Hydrogen Bonding and Hydrogen-Bonded Network in Ethanol–Water Mixtures on Cooling by Pothoczki, Szilvia, Pusztai, László, Bakó, Imre

“…Molecular dynamics computer simulations have been conducted for ethanol–water liquid mixtures in the water-rich side of the composition range, with 10, 20, and…”
Get full text

Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks by Bakó, Imre, Pothoczki, Szilvia, Pusztai, László

“…A self-consistent scheme is presented that is applicable for revealing details of the microscopic structure of hydrogen-bonded liquids, including the…”
Get full text

Systematic Study of Different Types of Interactions in α-, β- and γ-Cyclodextrin: Quantum Chemical Investigation by Bakó, Imre, Jicsinszky, László, Pothoczki, Szilvia

“…In this work, comprehensive ab initio quantum chemical calculations using the DFT level of theory were performed to characterize the stabilization interactions…”
Get full text

Hierarchy of the Collective Effects in Water Clusters by Bakó, Imre, Mayer, István

“…The results of dipole moment as well as of intra- and intermolecular bond order calculations indicate the big importance of collective electrostatic effects…”
Get full text

On Dipole Moments and Hydrogen Bond Identification in Water Clusters by BAKÓ, Imre, MAYER, István

“…It is demonstrated that the localized orbitals calculated for a water cluster have small delocalization tails along the hydrogen bonds, that are crucial in…”
Get full text

Two Faces of the Two-Phase Thermodynamic Model by Madarász, Ádám, Hamza, Andrea, Ferenc, Dávid, Bakó, Imre

“…The quantum harmonic model and the two-phase thermodynamic method (2PT) are widely used to obtain quantum-corrected properties such as isobaric heat capacities…”
Get full text

Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content by Pothoczki, Szilvia, Pusztai, László, Bakó, Imre

“…Series of molecular dynamics simulations for 2-propanol–water mixtures, as a function of temperature (between freezing and room temperature) and composition (x…”
Get full text

Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures by Bakó, Imre, Pusztai, László, Temleitner, László

“…The evolution of the structure of liquid water-methanol mixtures as a function of temperature has been studied by molecular dynamics simulations, with a focus…”
Get full text

Outstanding Properties of the Hydration Shell around β‑d‑Glucose: A Computational Study by Bakó, Imre, Pusztai, László, Pothoczki, Szilvia

“…Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, α-d-glucose, β-d-glucose, α-d-mannose, and…”
Get full text

Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network by Bakó, Imre, Csókás, Dániel, Pothoczki, Szilvia

“…Molecular dynamics simulations of pure ambient liquid water were performed. Hydrogen bond network properties were determined by calculation of eigenvectors and…”
Get full text

Mechanism of Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models by Daru, János, Bakó, Imre, Stirling, András, Pápai, Imre

“…Free energy surfaces generated via ab initio molecular dynamics simulations for H2 activation reactions with intramolecular frustrated Lewis pairs (FLPs) point…”
Get full text

Many-Body Energy Decomposition with Basis Set Superposition Error Corrections by Mayer, István, Bakó, Imre

“…The problem of performing many-body decompositions of energy is considered in the case when BSSE corrections are also performed. It is discussed that the two…”
Get full text

Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces by Zhou, Tiecheng, McCue, Alex, Ghadar, Yasaman, Bakó, Imre, Clark, Aurora E

“…Using a unique combination of slab-layering analyses and identification of truly interfacial molecules, this work examines water/vapor and water/n-hexane…”
Get full text

Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water by Berta, Dénes, Ferenc, Dávid, Bakó, Imre, Madarász, Ádám

“…Nuclear quantum effects have significant contributions to thermodynamic quantities and structural properties; furthermore, very expensive methods are necessary…”
Get full text

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory by Mayer, István, Pápai, Imre, Bakó, Imre, Nagy, Ágnes

“…It is discussed that finite basis Density Functional Theory (DFT) calculations using a single Kohn–Sham determinant cannot reproduce, in a strict mathematical…”
Get full text

Theoretical insights into water network of B-DNA duplex with Watson-Crick and Hoogsteen base pairing geometries by Rozza, Ahmed M., Bakó, Imre, Oláh, Julianna

“…•MD simulations on three solvated B-DNA structures including base pairs in Watson-Crick and Hoogsteen pairing modes.•Model proposed to identify water molecules…”
Get full text

The influence of cations on the dipole moments of neighboring polar molecules by Bakó, Imre, Csókás, Dániel, Mayer, István, Pothoczki, Szilvia, Pusztai, László

“…In this article we show how the dipole moment of a single molecule in a cluster can be calculated and used for describing the polarization effect…”
Get full text

Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis by Bakó, Imre, Daru, János, Pothoczki, Szilvia, Pusztai, László, Hermansson, Kersti

“…The effects of an asymmetric environment on the electronic properties of a water molecule in liquid water are in focus in this paper and were analysed from ab…”
Get full text

Nuclear quantum effects: Their relevance in neutron diffraction studies of liquid water by Bakó, Imre, Madarász, Ádám, Pusztai, László

“…Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and…”
Get full text

Hydration sphere structure of proteins: A theoretical study by Lábas, Anikó, Bakó, Imre, Oláh, Julianna

“…Hydration is essential for the proper biological activity of biomolecules. We studied the water network around insulin (as a model protein) in aqueous NaCl…”
Get full text