UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

Journal of physical chemistry. C, 2021-12, Vol.125 (49), p.27170-27184

2021

Volltextzugriff (PDF)

Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study

The Journal of chemical physics, 2022-04, Vol.156 (13), p.134501-134501

2022

Volltextzugriff (PDF)

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)]

The Journal of chemical physics, 2017-12, Vol.147 (24), p.244306-244306

2017

Volltextzugriff (PDF)

Isolated CO₂ Adduct of a Nitrogen Base: Crystal and Electronic Structures

Angewandte Chemie (International ed.), 2010-05, Vol.49 (20), p.3465-3468

2010

Volltextzugriff (PDF)

In silico Investigation of the Thermochemistry and Photoactivity of Pyruvic Acid in an Aqueous Solution of NaCl

Chemistry : a European journal, 2023-10, Vol.29 (55), p.e202302225-n/a

2023

Volltextzugriff (PDF)

Unveiling the conformational diversity of succinic acid: Insights from IR spectroscopy and quantum chemical calculations

Low temperature physics (Woodbury, N.Y.), 2024-09, Vol.50 (9), p.774-784

2024

Volltextzugriff (PDF)

Reversible Hydration of α‑Dicarbonyl Compounds from Ab Initio Metadynamics Simulations: Comparison between Pyruvic and Glyoxylic Acids in Aqueous Solutions

The journal of physical chemistry. B, 2021-03, Vol.125 (11), p.2942-2951

2021

Volltextzugriff (PDF)

Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics

The Journal of chemical physics, 2014-07, Vol.141 (1), p.014201-014201

2014

Volltextzugriff (PDF)

Reversible hydration of α-dicarbonyl compounds from ab initio metadynamics simulations: comparison between pyruvic and glyoxylic acids in aqueous solution

The journal of physical chemistry. B, 2021, Vol.125 (11), p.2942-2951

2021

Volltextzugriff (PDF)

Experimental and Theoretical Investigation of the Aromatic−Aromatic Interaction in Isolated Capped Dipeptides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-03, Vol.114 (9), p.2973-2982

2010

Volltextzugriff (PDF)

Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation

Physical chemistry chemical physics : PCCP, 2024-09, Vol.26 (36), p.23561-23565

2024

Volltextzugriff (PDF)

Spin-Unrestricted Calculations of Bare-Edged Nanographenes Using DFT and Many-Body Perturbation Theory

Journal of chemical theory and computation, 2009-07, Vol.5 (7), p.1719-1722

2009

Volltextzugriff (PDF)

Dynamical magnetostructural properties of Anabaena ferredoxin

Proceedings of the National Academy of Sciences - PNAS, 2007-12, Vol.104 (52), p.20725-20730

2007

Volltextzugriff (PDF)

Onset of Nitriles Hydration with an Environmentally Benign Catalyst: in‐Water versus on‐Water Conditions

Chemphyschem, 2024-05, Vol.25 (10), p.e202400108-n/a

2024

Volltextzugriff (PDF)

Isomer‐Dependent Escape Rate of Xenon from a Water‐Soluble Cryptophane Cage Studied by Ab Initio Molecular Dynamics

Chemphyschem, 2024-01, Vol.25 (2), p.e202300509-n/a

2024

Volltextzugriff (PDF)

Atomic Insights into the Events Governing the Borosilicate Glass–Water Interface

Journal of physical chemistry. C, 2021-04, Vol.125 (14), p.7919-7931

2021

Volltextzugriff (PDF)

Excited state dynamics of normal dithienylethene molecules either isolated or deposited on an argon cluster

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (17), p.1588-1598

2022

Volltextzugriff (PDF)

Proton-exchange in a paramagnetic chemical exchange saturation transfer agent from experimental studies and ab initio metadynamicssimulation

Inorganic chemistry, 2017-03, Vol.56, p.4317-4323

2017

Volltextzugriff (PDF)

Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations

The Journal of chemical physics, 2013-09, Vol.139 (10), p.104115-104115

2013

Volltextzugriff (PDF)

Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics Simulation

Inorganic chemistry, 2017-04, Vol.56 (8), p.4317-4323

2017

Volltextzugriff (PDF)

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms

Inorganic chemistry, 2011-06, Vol.50 (11), p.4791-4797

2011

Volltextzugriff (PDF)

Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution

The Journal of chemical physics, 2007-05, Vol.126 (18), p.181102-181102-3

2007

Volltextzugriff (PDF)

An Isolated CO2 Adduct of a Nitrogen Base: Crystal and Electronic Structures

Angewandte Chemie, 2010-05, Vol.122 (20), p.3543-3546

2010

Volltextzugriff (PDF)

Gas phase folding of an (Ala)4 neutral peptide chain: spectroscopic evidence for the formation of a β-hairpin H-bonding pattern

Physical chemistry chemical physics : PCCP, 2009-12, Vol.11 (48), p.11385-11388

2009

Volltextzugriff (PDF)

Gas phase folding of an (Ala)(4) neutral peptide chain: spectroscopic evidence for the formation of a beta-hairpin H-bonding pattern

Physical chemistry chemical physics : PCCP, 2009, Vol.11 (48), p.11385-11388

2009

Volltextzugriff (PDF)

1 – 25 von 58

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(53)
Mit Volltextzugriff
(56)

Publikationsform

Artikel
(56)
Buchkapitel
(2)

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(36)
Chemical Sciences
(34)
Physical Sciences
(33)
Chemistry
(29)
Chemistry, Physical
(20)
Physics
(20)
Material Chemistry
(19)
Physics, Atomic, Molecular & Chemical
(14)
Or Physical Chemistry
(12)
Theoretical And
(12)
Technology
(8)
Molecular Dynamics
(7)
Materials Science
(6)
Materials Science, Multidisciplinary
(6)
Chemistry, Inorganic & Nuclear
(5)
Hydrogen Bonding
(5)
Science & Technology - Other Topics
(5)
Computer Science
(4)
Computer Simulation
(4)
Contrast Media - Chemistry
(4)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)]

Isolated CO₂ Adduct of a Nitrogen Base: Crystal and Electronic Structures

In silico Investigation of the Thermochemistry and Photoactivity of Pyruvic Acid in an Aqueous Solution of NaCl

Unveiling the conformational diversity of succinic acid: Insights from IR spectroscopy and quantum chemical calculations

Reversible Hydration of α‑Dicarbonyl Compounds from Ab Initio Metadynamics Simulations: Comparison between Pyruvic and Glyoxylic Acids in Aqueous Solutions

Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics

Reversible hydration of α-dicarbonyl compounds from ab initio metadynamics simulations: comparison between pyruvic and glyoxylic acids in aqueous solution

Experimental and Theoretical Investigation of the Aromatic−Aromatic Interaction in Isolated Capped Dipeptides

Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation

Spin-Unrestricted Calculations of Bare-Edged Nanographenes Using DFT and Many-Body Perturbation Theory

Dynamical magnetostructural properties of Anabaena ferredoxin

Onset of Nitriles Hydration with an Environmentally Benign Catalyst: in‐Water versus on‐Water Conditions

Isomer‐Dependent Escape Rate of Xenon from a Water‐Soluble Cryptophane Cage Studied by Ab Initio Molecular Dynamics

Atomic Insights into the Events Governing the Borosilicate Glass–Water Interface

Excited state dynamics of normal dithienylethene molecules either isolated or deposited on an argon cluster

Proton-exchange in a paramagnetic chemical exchange saturation transfer agent from experimental studies and ab initio metadynamicssimulation

Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations

Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics Simulation

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms

Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution

An Isolated CO2 Adduct of a Nitrogen Base: Crystal and Electronic Structures

Gas phase folding of an (Ala)4 neutral peptide chain: spectroscopic evidence for the formation of a β-hairpin H-bonding pattern

Gas phase folding of an (Ala)(4) neutral peptide chain: spectroscopic evidence for the formation of a beta-hairpin H-bonding pattern

Suchergebnisse filtern