Search Results - "ab initio molecular dynamics" :: K.UTB vyhledávací portál

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The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

by Rowley, Christopher N, Roux, Benoı̂t
Published in Journal of chemical theory and computation (09.10.2012)

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On Local Structure Equilibration of Ca2+ in Solution by Ab Initio Molecular Dynamics

by Moison, Hugo, Aufort, Julie, Benoit, Magali, Méheut, Merlin
Published in The journal of physical chemistry. B (04.04.2024)

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The Behavior of Triplet Thymine in a Model B‐DNA Strand. Energetics and Spin Density Localization Revealed by ab initio Molecular Dynamics Simulations

by Allahkaram, Laleh, Monari, Antonio, Dumont, Elise
Published in Photochemistry and photobiology (01.05.2022)

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Aqueous solutions: state of the art in ab initio molecular dynamics

by Hassanali, Ali A., Cuny, Jrme, Verdolino, Vincenzo, Parrinello, Michele
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)

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Ab Initio Molecular Dynamics of Temporary Anions Using Complex Absorbing Potentials

by Gyamfi, Jerryman A., Jagau, Thomas-C.
Published in The journal of physical chemistry letters (15.09.2022)

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Alternative insight into aluminium-phosphate glass network from ab initio molecular dynamics simulations

by Stoch, Paweł, Goj, Paweł, Wajda, Aleksandra, Stoch, Agata
Published in Ceramics international (15.01.2021)

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Investigation of γ-(U,Zr) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics

by Aly, Ahmed, Beeler, Benjamin, Avramova, Maria
Published in Journal of nuclear materials (15.08.2022)

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On Local Structure Equilibration of Ca 2+ in Solution by Ab Initio Molecular Dynamics

by Moison, Hugo, Aufort, Julie, Benoit, Magali, Méheut, Merlin
Published in The journal of physical chemistry. B (25.03.2024)

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Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

by Bouzid, Assil, Pasquarello, Alfredo
Published in Journal of chemical theory and computation (11.04.2017)

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The property of CrCoNiFeMnAl x (x=0, 0.5, and 1) high-entropy alloys on rapid cooling: insights from ab initio molecular dynamics

by Wang, Luyu, Liu, Xinxin, Gao, Zhibin
Published in Modelling and simulation in materials science and engineering (01.09.2024)

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Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach

by Luna-Valenzuela, Analila, Cabellos, José Luis, Posada-Amarillas, Alvaro
Published in Theoretical chemistry accounts (01.07.2021)

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Investigation of OH radical in the water nanodroplet during vapor freezing process: An ab initio molecular dynamics study

by Hadizadeh, Mohammad Hassan, Pan, Zhongyu, Azamat, Jafar
Published in Journal of molecular liquids (01.12.2021)

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Proton transport mechanism and pathways in the superprotonic phase of M3H(AO4)2 solid acids from ab initio molecular dynamics simulations

by Merinov, Boris V, Morozov, Sergey I
Published in Physical chemistry chemical physics : PCCP (21.08.2021)

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Vibrational properties of Cu3XY4 sulvanites (X = Nb, Ta, and V; and Y = S, and Se) by ab initio molecular dynamics

by Peralta, Joaquín, Valencia-Balvín, Camilo
Published in The European physical journal. B, Condensed matter physics (01.09.2017)

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Proton transport mechanism and pathways in the superprotonic phase of M 3 H(AO 4 ) 2 solid acids from ab initio molecular dynamics simulations

by Merinov, Boris V., Morozov, Sergey I.
Published in Physical chemistry chemical physics : PCCP (12.08.2021)

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Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit

by Lee, Hee-Seung, Tuckerman, Mark E.
Published in The Journal of chemical physics (21.10.2006)

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Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Ammonia and Ethanimine in Aquatic Carbon Dioxide Solutions

by Gordiy, Igor, Steinbach, Lukas, Frank, Irmgard
Published in Energies (Basel) (01.10.2021)

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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations

by Malinowski, Adrian, Śmiechowski, Maciej
Published in Liquids (19.09.2022)

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The structure of water–methanol mixtures under an electric field: Ab initio molecular dynamics simulations

by He, Jun, Noto, Vito Di, Paddison, Stephen J.
Published in Chemical physics letters (16.08.2015)

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Diverging effects of isotopic fractionation upon molecular diffusion of noble gases in water: mechanistic insights through ab initio molecular dynamics simulations

by Pinto de Magalhães, Halua, Brennwald, Matthias S., Kipfer, Rolf
Published in Environmental science--processes & impacts (22.03.2017)

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