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...

Rydberg electron stabilizes the charge localized state of the diamine cation

Nature communications, 2024-01, Vol.15 (1), p.293-293, Article 293

2024

Volltextzugriff (PDF)

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

Angewandte Chemie International Edition, 2018-10, Vol.57 (40), p.13344-13348

International ed. in English, 2018

Volltextzugriff (PDF)

BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids

Molecules (Basel, Switzerland), 2023-11, Vol.28 (22), p.7592

2023

Volltextzugriff (PDF)

Carbon Atoms Speaking Out: How the Geometric Sensitivity of 13C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ

Molecules (Basel, Switzerland), 2020-11, Vol.25 (23), p.5505

2020

Volltextzugriff (PDF)

Mechanism for the Stable Performance of Sulfur-Copolymer Cathode in Lithium–Sulfur Battery Studied by Solid-State NMR Spectroscopy

Chemistry of materials, 2018-05, Vol.30 (9), p.2915-2923

2018

Volltextzugriff (PDF)

Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

Chemistry of materials, 2011-03, Vol.23 (6), p.1424-1429

2011

Volltextzugriff (PDF)

Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids

The journal of physical chemistry letters, 2017-05, Vol.8 (10), p.2137-2142

2017

Volltextzugriff (PDF)

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions

Molecules (Basel, Switzerland), 2020-08, Vol.25 (15), p.3539

2020

Volltextzugriff (PDF)

ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

Molecules (Basel, Switzerland), 2020-12, Vol.25 (23), p.5722

2020

Volltextzugriff (PDF)

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

The journal of physical chemistry. B, 2009-09, Vol.113 (35), p.11959-11964

2009

Volltextzugriff (PDF)

Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-04, Vol.121 (16), p.3071-3078

2017

Volltextzugriff (PDF)

Local Microphase Separation of a Binary Liquid under Nanoscale Confinement

The journal of physical chemistry. B, 2014-08, Vol.118 (34), p.10207-10213

2014

Volltextzugriff (PDF)

Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

Micromachines (Basel), 2021-06, Vol.12 (6), p.679

2021

Volltextzugriff (PDF)

Optimization of effective atom centered potentials for london dispersion forces in density functional theory

Physical review letters, 2004-10, Vol.93 (15), p.153004.1-153004.4, Article 153004

2004

Volltextzugriff (PDF)

On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

Physical review. X, 2017-08, Vol.7 (3), p.031035, Article 031035

2017

Volltextzugriff (PDF)

Ultrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by the Hydroxide/Methoxide Transfer Mechanism

Journal of the American Chemical Society, 2019-09, Vol.141 (37), p.14581-14592

2019

Volltextzugriff (PDF)

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

The Journal of chemical physics, 2016-08, Vol.145 (8), p.084101-084101

2016

Volltextzugriff (PDF)

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

The Journal of chemical physics, 2015-08, Vol.143 (7), p.074106-074106

2015

Volltextzugriff (PDF)

Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7‑Hydroxyquinoline and Formate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-03, Vol.125 (9), p.1845-1859

2021

Volltextzugriff (PDF)

Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (21), p.13882-13894

2017

Volltextzugriff (PDF)

Columnar Packing Motifs of Functionalized Perylene Derivatives: Local Molecular Order Despite Long-Range Disorder

Journal of the American Chemical Society, 2009-04, Vol.131 (14), p.5251-5256

2009

Volltextzugriff (PDF)

High-Resolution Solid-State NMR Studies of Poly(vinyl phosphonic acid) Proton-Conducting Polymer: Molecular Structure and Proton Dynamics

The journal of physical chemistry. B, 2007-08, Vol.111 (33), p.9711-9721

2007

Volltextzugriff (PDF)

Mechanism of ion conductivity through polymer-stabilized CsH2PO4 nanoparticular layers from experiment and theory

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (48), p.27367-27376

2019

Volltextzugriff (PDF)

Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (2), p.9327-9336

2014

Volltextzugriff (PDF)

From Armchair to Zigzag Peripheries in Nanographenes

Journal of the American Chemical Society, 2006-07, Vol.128 (29), p.9526-9534

2006

Volltextzugriff (PDF)

1 – 25 von 723

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(523)
Mit Volltextzugriff
(549)

Publikationsform

3 weitere anzeigen...

Weniger anzeigen...

Sprache

2 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(172)
Physical Sciences
(132)
Chemistry
(123)
Chemistry, Physical
(87)
Physics
(76)
Physics, Atomic, Molecular & Chemical
(57)
Molecular Dynamics
(40)
Technology
(35)
Life Sciences & Biomedicine
(28)
Medicine, General & Internal
(28)
Chemistry, Multidisciplinary
(27)
Humans
(27)
Exact Sciences And Technology
(25)
Materials Science
(23)
Materials Science, Multidisciplinary
(23)
Science & Technology - Other Topics
(20)
Hydrogen Bonds
(19)
Male
(17)
Female
(16)
Hydrogen Bonding
(16)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(19)
... seit 30 Tagen
(7)

Menü

Weitere Dienste

Einstellungen

Rydberg electron stabilizes the charge localized state of the diamine cation

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids

Carbon Atoms Speaking Out: How the Geometric Sensitivity of 13C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ

Mechanism for the Stable Performance of Sulfur-Copolymer Cathode in Lithium–Sulfur Battery Studied by Solid-State NMR Spectroscopy

Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions

ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns

Local Microphase Separation of a Binary Liquid under Nanoscale Confinement

Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

Optimization of effective atom centered potentials for london dispersion forces in density functional theory

On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

Ultrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by the Hydroxide/Methoxide Transfer Mechanism

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7‑Hydroxyquinoline and Formate

Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy

Columnar Packing Motifs of Functionalized Perylene Derivatives: Local Molecular Order Despite Long-Range Disorder

High-Resolution Solid-State NMR Studies of Poly(vinyl phosphonic acid) Proton-Conducting Polymer: Molecular Structure and Proton Dynamics

Mechanism of ion conductivity through polymer-stabilized CsH2PO4 nanoparticular layers from experiment and theory

Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials

From Armchair to Zigzag Peripheries in Nanographenes

Suchergebnisse filtern