Publications by authors named "Imre Bako"

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Pressure-dependent structure of neat liquid methanol, CH3OH: Molecular dynamics simulations with various united atom-type potentials.
Imre Bakó, László Pusztai, Orest Pizio

J Chem Phys· November 2025

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Can We Unambiguously Define the Dipole Moment of Molecules in the Condensed Phase?
Imre Bakó, Szilvia Pothoczki

Molecules· March 2025

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

ACS Omega· May 2024

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

Molecules· May 2024

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

J Phys Chem B· April 2023

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

J Chem Theory Comput· November 2021

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Properties of Hydrogen-Bonded Networks in Ethanol-Water Liquid Mixtures as a Function of Temperature: Diffraction Experiments and Computer Simulations.
Szilvia Pothoczki, Ildikó Pethes, László Pusztai, László Temleitner, Koji Ohara

J Phys Chem B· June 2021

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

J Chem Theory Comput· May 2020

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Chloride ions as integral parts of hydrogen bonded networks in aqueous salt solutions: the appearance of solvent separated anion pairs.
Ildikó Pethes, Imre Bakó, László Pusztai

Phys Chem Chem Phys· May 2020

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

J Phys Chem B· September 2019

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

J Phys Chem B· July 2018

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

J Chem Theory Comput· September 2017

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

J Phys Chem B· September 2017

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

J Chem Theory Comput· May 2017

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

Sci Rep· April 2017

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On Dipole Moments and Hydrogen Bond Identification in Water Clusters.
Imre Bakó, István Mayer

J Phys Chem A· June 2016

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

J Phys Chem A· February 2016

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Speciation and the structure of lead(II) in hyper-alkaline aqueous solution.
Eva G Bajnóczi, István Pálinkó, Tamás Körtvélyesi, Szabolcs Bálint, Imre Bakó

Dalton Trans· December 2014

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Large polarization but small electron transfer for water around Al(3+) in a highly hydrated crystal.
Pavlin D Mitev, Imre Bakó, Anders Eriksson, Kersti Hermansson

Phys Chem Chem Phys· May 2014

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Hydrogen bond network topology in liquid water and methanol: a graph theory approach.
Imre Bakó, Akos Bencsura, Kersti Hermannson, Szabolcs Bálint, Tamás Grósz

Phys Chem Chem Phys· September 2013

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Reactivity models of hydrogen activation by frustrated Lewis pairs: synergistic electron transfers or polarization by electric field?
Tibor András Rokob, Imre Bakó, András Stirling, Andrea Hamza, Imre Pápai

J Am Chem Soc· March 2013

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Association of frustrated phosphine-borane pairs in toluene: molecular dynamics simulations.
Imre Bakó, András Stirling, Szabolcs Bálint, Imre Pápai

Dalton Trans· August 2012

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A gold cyano complex in nitromethane: MD simulation and X-ray diffraction.
Michael Probst, Natcha Injan, Tünde Megyes, Imre Bako, Szabolcz Balint

Chem Phys Lett· June 2012

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Interaction of carbon monoxide with Au(111) modified by ion bombardment: a surface spectroscopy study under elevated pressure.
Zoltán Pászti, Orsolya Hakkel, Tamás Keszthelyi, András Berkó, Nándor Balázs

Langmuir· November 2010

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Hydrogen bonded network properties in liquid formamide.
Imre Bakó, Tünde Megyes, Szabolcs Bálint, Viorel Chihaia, Marie-Claire Bellissent-Funel

J Chem Phys· January 2010

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