Zdeněk Futera : rechercher sur Z-Library

Earth and Planetary Science Letters

Année:

2017

Langue:

english

Fichier:

PDF, 1.34 MB

english, 2017

Corrigendum to “Formation and properties of water from quartz and hydrogen at high pressure and temperature” [Earth Planet. Sci. Lett. 461 (2017) 54–60]

Futera, Zdenek, Yong, Xue, Pan, Yuanming, Tse, John S., English, Niall J.

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 229 KB

english, 2017

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

Burnham, Christian J., Futera, Zdenek, English, Niall J.

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 3.16 MB

english, 2018

Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins

Futera, Zdenek, Ide, Ichiro, Kayser, Ben, Garg, Kavita, Jiang, Xiuyun, van Wonderen, Jessica H., Butt, Julea N., Ishii, Hisao, Pecht, Israel, Sheves, Mordechai, Cahen, David, Blumberger, Jochen

Journal:

Année:

2020

Fichier:

PDF, 4.64 MB

2020

Interactions of the “piano-stool” [ruthenium(II) (η6-arene)(en)CL]+ complexes with water and nucleobases; ab initio and DFT study

Zdeněk Futera, Julia Klenko, Judit E. Šponer, Jiří Šponer, Jaroslav V. Burda

Journal:

Journal of Computational Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 505 KB

english, 2009

Binding of piano-stool Ru(II) complexes to DNA; QM/MM study

Zdeněk Futera, James A. Platts, Jaroslav V. Burda

Journal:

Journal of Computational Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 956 KB

english, 2012

Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study

Burda, Jaroslav V., Futera, Zdeněk, Chval, Zdeněk

Journal:

Journal of Molecular Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 1006 KB

english, 2013

Chiral Guest Binding as a Probe of Macrocycle Dynamics and Tautomerism in a Conjugated Tetrapyrrole

Labuta, Jan, Futera, Zdenek, Ishihara, Shinsuke, Kouřilová, Hana, Tateyama, Yoshitaka, Ariga, Katsuhiko, Hill, Jonathan P.

Journal:

Journal of the American Chemical Society

Année:

2014

Langue:

english

Fichier:

PDF, 3.44 MB

english, 2014

First Principles Calculation Study on Surfaces and Water Interfaces of Boron-Doped Diamond

Futera, Zdenek, Watanabe, Takeshi, Einaga, Yasuaki, Tateyama, Yoshitaka

Journal:

Li, Jinghua, Futera, Zdenek, Li, Hongfang, Tateyama, Yoshitaka, Higuchi, Masayoshi

Année:

2014

Langue:

english

Fichier:

PDF, 5.56 MB

english, 2014

Conjugation of organic-metallic hybrid polymers and calf-thymus DNA

Journal:

Futera, Zdenek, Sodeyama, Keitaro, Burda, Jaroslav V., Einaga, Yasuaki, Tateyama, Yoshitaka

Année:

2011

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2011

A double-QM/MM method for investigating donor–acceptor electron-transfer reactions in solution

Journal:

Futera, Zdeněk, Burda, Jaroslav V.

Année:

2014

Langue:

english

Fichier:

PDF, 3.89 MB

english, 2014

Reaction mechanism of Ru(II) piano-stool complexes: Umbrella sampling QM/MM MD study

Journal:

Journal of Computational Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2014

Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation

Ushirogata, Keisuke, Sodeyama, Keitaro, Futera, Zdenek, Tateyama, Yoshitaka, Okuno, Yukihiro

Journal:

Journal of The Electrochemical Society

Année:

2015

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2015

Platinum(II)-Based Metallo-Supramolecular Polymer with Controlled Unidirectional Dipoles for Tunable Rectification

Chakraborty, Chanchal, Pandey, Rakesh K., Hossain, Md. Delwar, Futera, Zdenek, Moriyama, Satoshi, Higuchi, Masayoshi

Journal:

ACS Applied Materials & Interfaces

Année:

2015

Langue:

english

Fichier:

PDF, 4.27 MB

english, 2015

Estimation of transition-metal empirical parameters for molecular mechanical force fields

Šebesta, Filip, Sláma, Vladislav, Melcr, Josef, Futera, Zdenek, Burda, Jaroslav V.

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 2.41 MB

english, 2016

Electric-Field Effects on Adsorbed-Water Structural and Dynamical Properties at Rutile- and Anatase-TiO 2 Surfaces

Journal:

Nandi, Prithwish K., English, Niall J., Futera, Zdenek, Benedetto, Antonio

Année:

2016

Langue:

english

Fichier:

PDF, 4.99 MB

english, 2016

Hydrogen-bond dynamics at the bio–water interface in hydrated proteins: a molecular-dynamics study

Journal:

Burnham, Christian J., Futera, Zdenek, English, Niall J.

Année:

2017

Langue:

english

Fichier:

PDF, 3.03 MB

english, 2017

Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects

Journal:

Callsen, Martin, Sodeyama, Keitaro, Futera, Zdeněk, Tateyama, Yoshitaka, Hamada, Ikutaro

Année:

2017

Langue:

english

Fichier:

PDF, 4.91 MB

english, 2017

The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics

Journal:

Nandi, Prithwish K., Futera, Zdenek, English, Niall J.

Année:

2017

Langue:

english

Fichier:

PDF, 3.08 MB

english, 2017

Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 3.13 MB

english, 2016

Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO 2 surfaces

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 11.78 MB

english, 2016

Exploring Rutile (110) and Anatase (101) TiO 2 Water Interfaces by Reactive Force-Field Simulations

Journal:

Nandi, Prithwish K., Burnham, Christian J., Futera, Zdenek, English, Niall J.

Année:

2017

Langue:

english

Fichier:

PDF, 4.86 MB

english, 2017

Ice-Amorphization of Supercooled Water Nanodroplets in No Man’s Land

Journal:

ACS Earth and Space Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 5.62 MB

english, 2017

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

Journal:

Futera, Zdenek, Blumberger, Jochen

Année:

2017

Langue:

english

Fichier:

PDF, 4.19 MB

english, 2017

Electronic Couplings for Charge Transfer Across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach

Journal:

Journal of the American Chemical Society

Année:

2017

Langue:

english

Fichier:

PDF, 1.91 MB

english, 2017

Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC

Jiang, Xiuyun, Futera, Zdenek, Ali, Md. Ehesan, Gajdos, Fruzsina, von Rudorff, Guido F., Carof, Antoine, Breuer, Marian, Blumberger, Jochen

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2017

NMR Spectroscopic Determination of Enantiomeric Excess using Small Prochiral Molecules

Ishihara, Shinsuke, Labuta, Jan, Futera, Zdenek, Mori, Shigeki, Sato, Hisako, Ariga, Katsuhiko, Hill, Jonathan P

Journal:

Stefani, Davide, Perrin, Mickael, Gutiérrez-Cerón, Cristian, Aragonès, Albert C., Labra-Muñoz, Jacqueline, Carrasco, Rodrigo D. C., Matsushita, Yoshitaka, Futera, Zdenek, Labuta, Jan, Ngo, Thien H., A

Année:

2018

Langue:

english

Fichier:

PDF, 1.70 MB

english, 2018

Mechanical Tuning of Through-Molecule Conductance in a Conjugated Calix[4]pyrrole

Journal:

ChemistrySelect

Année:

2018

Langue:

english

Fichier:

PDF, 825 KB

english, 2018

Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study

Journal:

Futera, Zdenek, Blumberger, Jochen

Année:

2018

Langue:

english

Fichier:

PDF, 3.01 MB

english, 2018

Direct evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromes

Garg, Kavita, Ghosh, Miihir, Eilash, Tamar, wonderen, Jessica H. van, Butt, Julea, Shi, Liang, Jiang, Xiuyun, Futera, Zdeněk, Blumberger, Jochen, Pecht, Israel, Sheves, Mordechai, Cahen, David

Journal:

Chemical Science

Année:

2018

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2018

Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Forcefield and Parametrization of Au-S Bonds

Journal:

Journal of Chemical Theory and Computation

Année:

2018

Langue:

english

Fichier:

PDF, 924 KB

english, 2018

Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited

Jiang, Xiuyun, Futera, Zdenek, Blumberger, Jochen

Journal:

Futera, Zdenek, Jiang, Xiuyun, Blumberger, Jochen

Année:

2019

Langue:

english

Fichier:

PDF, 6.88 MB

english, 2019

Ergodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited II

Journal: