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Biomimetic CO oxidation below -100 °C by a nitrate-containing metal-free microporous system

Nature communications, 2021-10, Vol.12 (1), p.6033-6033, Article 6033

2021

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Optimization and in-vitro/in-vivo evaluation of doxorubicin-loaded chitosan-alginate nanoparticles using a melanoma mouse model

International journal of pharmaceutics, 2019-02, Vol.556, p.1-8

2019

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Hydrophobic Tungsten-Containing MFI-Type Zeolite Films for Exhaust Gas Detection

ACS applied materials & interfaces, 2019-04, Vol.11 (13), p.12914-12919

2019

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Paraquat adsorption on NaY zeolite at various Si/Al ratios: A combined experimental and computational study

Materials chemistry and physics, 2019-12, Vol.238, p.121824, Article 121824

2019

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One Ca 2+ Site in CaNaY Zeolite Can Attach Three CO 2 Molecules

The journal of physical chemistry letters, 2023-02, Vol.14 (6), p.1564-1569

2023

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Dissolution Behavior and Varied Mesoporosity of Zeolites by NH 4 F Etching

Chemistry : a European journal, 2022-03, Vol.28 (16), p.e202104339

2022

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Verapamil delivery systems on the basis of mesoporous ZSM-5/KIT-6 and ZSM-5/SBA-15 polymer nanocomposites as a potential tool to overcome MDR in cancer cells

European journal of pharmaceutics and biopharmaceutics, 2019-09, Vol.142, p.460-472

2019

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Ab Initio Molecular Dynamics of Na+ and Mg2+ Countercations at the Backbone of RNA in Water Solution

ACS chemical biology, 2013-07, Vol.8 (7), p.1576-1589

2013

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Hierarchical approach to conformational search and selection of computational method in modeling the mechanism of ester ammonolysis

Journal of molecular graphics & modelling, 2010-09, Vol.29 (2), p.246-255

2010

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Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small-Pore Zeolite SSZ-13: High-Capacity and High-Efficiency Low-Temperature CO and Passive NO x Adsorbers

Angewandte Chemie (International ed.), 2018-12, Vol.57 (51), p.16672-16677

2018

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Formation of N3(-) during interaction of NO with reduced ceria

Chemical communications (Cambridge, England), 2015-04, Vol.51 (26), p.5668-5671

2015

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Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh4, Ir4, and Pt4

Journal of physical chemistry. C, 2010-05, Vol.114 (18), p.8500-8506

2010

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Structural properties of metal-organic frameworks within the density-functional based tight-binding method

physica status solidi (b), 2012-02, Vol.249 (2), p.335-342

2012

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FTIR and density functional study of NO interaction with reduced ceria: Identification of N3− and NO2− as new intermediates in NO conversion

Applied catalysis. B, Environmental, 2015-10, Vol.176-177, p.107-119

2015

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Reverse Hydrogen Spillover onto Zeolite-Supported Metal Clusters: An Embedded Cluster Density Functional Study of Models M6 (M = Rh, Ir, or Au)

Journal of physical chemistry. C, 2007-08, Vol.111 (33), p.12340-12351

2007

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A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the 13CO2 and 13CO Adsorption on the Metal–Organic Framework Cu2.97Zn0.03(btc)2

Journal of physical chemistry. C, 2013-04, Vol.117 (16), p.8231-8240

2013

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Chemical Shift Anisotropy: A Promising Parameter To Distinguish the 29 Si NMR Peaks in Zeolites

Journal of physical chemistry. C, 2023-06, Vol.127 (22), p.10792-10796

2023

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Influence of Single Impurity Atoms on the Structure, Electronic, and Magnetic Properties of Ni5 Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-03, Vol.111 (11), p.2067-2076

2007

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Chemical Shift Anisotropy: A Promising Parameter To Distinguish the 29Si NMR Peaks in Zeolites

Journal of physical chemistry. C, 2023-06, Vol.127 (22), p.10792-10796

2023

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Determination of the optimal position of adjacent proton-donor centers for the activation or inhibition of peptide bond formation – A computational model study

Journal of molecular graphics & modelling, 2011-09, Vol.30, p.10-14

2011

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Understanding of Active Sites and Interconversion of Pd and PdO during CH[sub.4] Oxidation

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4)

2023

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Evolution of Ce4+ Lewis acidity during dehydroxylation of ceria nanoparticles with different morphology: An integrated FTIR, DFT and HRTEM study

Journal of catalysis, 2024-05, Vol.433, Article 115463

2024

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Theoretical Investigation of the Coordination of N2 Ligands to the Cluster Ni3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-07, Vol.108 (29), p.6127-6144

2004

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Hydrophobic Tungsten-Containing MFI-Type Zeolite Films for Exhaust Gas Detection

ACS applied materials & interfaces, 2019-03, Vol.11 (13), p.12914-12919

2019

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Approaching complexity of alkyl hydrogenation on Pd via density-functional modellingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03516k

2017-08

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Biomimetic CO oxidation below -100 °C by a nitrate-containing metal-free microporous system

Optimization and in-vitro/in-vivo evaluation of doxorubicin-loaded chitosan-alginate nanoparticles using a melanoma mouse model

Hydrophobic Tungsten-Containing MFI-Type Zeolite Films for Exhaust Gas Detection

Paraquat adsorption on NaY zeolite at various Si/Al ratios: A combined experimental and computational study

One Ca 2+ Site in CaNaY Zeolite Can Attach Three CO 2 Molecules

Dissolution Behavior and Varied Mesoporosity of Zeolites by NH 4 F Etching

Verapamil delivery systems on the basis of mesoporous ZSM-5/KIT-6 and ZSM-5/SBA-15 polymer nanocomposites as a potential tool to overcome MDR in cancer cells

Ab Initio Molecular Dynamics of Na+ and Mg2+ Countercations at the Backbone of RNA in Water Solution

Hierarchical approach to conformational search and selection of computational method in modeling the mechanism of ester ammonolysis

Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small-Pore Zeolite SSZ-13: High-Capacity and High-Efficiency Low-Temperature CO and Passive NO x Adsorbers

Formation of N3(-) during interaction of NO with reduced ceria

Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh4, Ir4, and Pt4

Structural properties of metal-organic frameworks within the density-functional based tight-binding method

FTIR and density functional study of NO interaction with reduced ceria: Identification of N3− and NO2− as new intermediates in NO conversion

Reverse Hydrogen Spillover onto Zeolite-Supported Metal Clusters: An Embedded Cluster Density Functional Study of Models M6 (M = Rh, Ir, or Au)

A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the 13CO2 and 13CO Adsorption on the Metal–Organic Framework Cu2.97Zn0.03(btc)2

Chemical Shift Anisotropy: A Promising Parameter To Distinguish the 29 Si NMR Peaks in Zeolites

Influence of Single Impurity Atoms on the Structure, Electronic, and Magnetic Properties of Ni5 Clusters

Chemical Shift Anisotropy: A Promising Parameter To Distinguish the 29Si NMR Peaks in Zeolites

Determination of the optimal position of adjacent proton-donor centers for the activation or inhibition of peptide bond formation – A computational model study

Understanding of Active Sites and Interconversion of Pd and PdO during CH[sub.4] Oxidation

Evolution of Ce4+ Lewis acidity during dehydroxylation of ceria nanoparticles with different morphology: An integrated FTIR, DFT and HRTEM study

Theoretical Investigation of the Coordination of N2 Ligands to the Cluster Ni3

Hydrophobic Tungsten-Containing MFI-Type Zeolite Films for Exhaust Gas Detection

Approaching complexity of alkyl hydrogenation on Pd via density-functional modellingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03516k

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