UB Paderborn / Katalog / Suche / in CDI

Computational Study of the Properties of Acetonitrile/Water-in-Salt Hybrid Electrolytes as Electrolytes for Supercapacitors

The journal of physical chemistry. B, 2020-07, Vol.124 (27), p.5685-5695

2020

Link zum Volltext

Verfügbarkeit prüfen

Storing Energy in Biodegradable Electrochemical Supercapacitors

ACS omega, 2018-10, Vol.3 (10), p.13869-13875

2018

Link zum Volltext

Verfügbarkeit prüfen

Polymorphism of Anti-HIV Drug Efavirenz: Investigations on Thermodynamic and Dissolution Properties

Crystal growth & design, 2014-10, Vol.14 (10), p.4968-4975

2014

Link zum Volltext

Verfügbarkeit prüfen

Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water

The Journal of chemical physics, 2002-07, Vol.117 (4), p.1692-1699

2002

Link zum Volltext

Verfügbarkeit prüfen

Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols

Nanotechnology, 2008-09, Vol.19 (36), p.365703-365703 (7)

2008

Link zum Volltext

Verfügbarkeit prüfen

Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes

Journal of physical chemistry. C, 2023-04, Vol.127 (13), p.6515-6523

2023

Link zum Volltext

Verfügbarkeit prüfen

Predicting the properties of a new class of host-guest complexes: C60 fullerene and CB[9] cucurbituril

Physical chemistry chemical physics : PCCP, 2014-11, Vol.16 (41), p.22823-22829

2014

Link zum Volltext

Verfügbarkeit prüfen

Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability

International journal of quantum chemistry, 2009, Vol.109 (2), p.250-258

2009

Link zum Volltext

Verfügbarkeit prüfen

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Journal of molecular liquids, 2023-08, Vol.383 (C), p.122097, Article 122097

2023

Link zum Volltext

Verfügbarkeit prüfen

Peculiar Aqueous Solubility Trend in Cucurbiturils Unraveled by Atomistic Simulations

The journal of physical chemistry. B, 2016-08, Vol.120 (30), p.7511-7516

2016

Link zum Volltext

Verfügbarkeit prüfen

Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations

Journal of molecular liquids, 2023-11, Vol.390, p.122946, Article 122946

2023

Link zum Volltext

Verfügbarkeit prüfen

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions

Journal of molecular modeling, 2018-07, Vol.24 (7), p.1-9, Article 181

2018

Link zum Volltext

Verfügbarkeit prüfen

Predicting the properties of a new class of host-guest complexes: C60 fullerene and CB[9] cucurbiturilElectronic supplementary information (ESI) available: Further technical aspects and structural analysis are also provided. See DOI: 10.1039/c4cp03299c

2014-10

Link zum Volltext

Verfügbarkeit prüfen

Predicting the properties of a new class of host-guest complexes: C sub(60) fullerene and CB[9] cucurbituril

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (41), p.22823-22829

2014

Link zum Volltext

Verfügbarkeit prüfen

Analyzing the n ®p electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory

Journal of the Brazilian Chemical Society, 2008, Vol.19 (2), p.305-311

2008

Link zum Volltext

Verfügbarkeit prüfen

Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

Physical review. A, Atomic, molecular, and optical physics, 2009-01, Vol.79 (1), Article 013201

2009

Link zum Volltext

Verfügbarkeit prüfen

Predicting the properties of a new class of host–guest complexes: C 60 fullerene and CB[9] cucurbituril

Physical chemistry chemical physics : PCCP, 2014, Vol.16 (41), p.22823-22829

2014

Link zum Volltext

Verfügbarkeit prüfen

Structure and UV−Vis Spectrum of C 60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study

The journal of physical chemistry. B, 2007-10, Vol.111 (41), p.11935-11939

2007

Link zum Volltext

Verfügbarkeit prüfen

Structure and UV−Vis Spectrum of C60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study

The journal of physical chemistry. B, 2007-10, Vol.111 (41), p.11935-11939

2007

Link zum Volltext

Verfügbarkeit prüfen

Ionization of cucurbiturils as a pathway to more stable host–guest complexes

Computational and theoretical chemistry, 2016-05, Vol.1083, p.7-11

2016

Link zum Volltext

Verfügbarkeit prüfen

Assessing the interaction between surfactant-like peptides and lipid membranes

RSC advances, 2017, Vol.7 (57), p.35973-35981

2017

Link zum Volltext

Verfügbarkeit prüfen

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C 60 @CB[9] host-guest mutual interactions

Journal of molecular modeling, 2018-06, Vol.24 (7), p.181

2018

Link zum Volltext

Verfügbarkeit prüfen

Hydration properties of the polyalanines by atomistic molecular dynamics

Journal of molecular liquids, 2017-10, Vol.244, p.285-290

2017

Link zum Volltext

Verfügbarkeit prüfen

Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations

The journal of physical chemistry. B, 2012-11, Vol.116 (45), p.13467-13471

2012

Link zum Volltext

Verfügbarkeit prüfen

On the relative abundance and interconversion of the two lowest isomers of AlP3

Chemical physics letters, 2007-08, Vol.444 (4-6), p.247-251

2007

Link zum Volltext

Verfügbarkeit prüfen

Menü

Weitere Dienste

Einstellungen

Computational Study of the Properties of Acetonitrile/Water-in-Salt Hybrid Electrolytes as Electrolytes for Supercapacitors

Storing Energy in Biodegradable Electrochemical Supercapacitors

Polymorphism of Anti-HIV Drug Efavirenz: Investigations on Thermodynamic and Dissolution Properties

Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water

Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols

Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes

Predicting the properties of a new class of host-guest complexes: C60 fullerene and CB[9] cucurbituril

Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Peculiar Aqueous Solubility Trend in Cucurbiturils Unraveled by Atomistic Simulations

Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions

Predicting the properties of a new class of host-guest complexes: C60 fullerene and CB[9] cucurbiturilElectronic supplementary information (ESI) available: Further technical aspects and structural analysis are also provided. See DOI: 10.1039/c4cp03299c

Predicting the properties of a new class of host-guest complexes: C sub(60) fullerene and CB[9] cucurbituril

Analyzing the n ®p electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory

Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

Predicting the properties of a new class of host–guest complexes: C 60 fullerene and CB[9] cucurbituril

Structure and UV−Vis Spectrum of C 60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study

Structure and UV−Vis Spectrum of C60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study

Ionization of cucurbiturils as a pathway to more stable host–guest complexes

Assessing the interaction between surfactant-like peptides and lipid membranes

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C 60 @CB[9] host-guest mutual interactions

Hydration properties of the polyalanines by atomistic molecular dynamics

Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations

On the relative abundance and interconversion of the two lowest isomers of AlP3

Suchergebnisse filtern