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...

What quantum chemical simulations tell us about the infrared spectra, structure and interionic interactions of a bulk ionic liquid

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (12), p.7349-7355

2022

Volltextzugriff (PDF)

Structure and intermolecular interactions in ionic liquid 1-ethyl-3-methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations

Journal of computational chemistry, 2024-08

2024

Volltextzugriff (PDF)

Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-05, Vol.123 (17), p.3802-3808

2019

Volltextzugriff (PDF)

Revisiting conformations of methyl lactate in water and methanol

The Journal of chemical physics, 2021-07, Vol.155 (2), p.024507-024507

2021

Volltextzugriff (PDF)

Computational analysis of the vibrational spectra and structure of aqueous cytosine

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.24121-24128

2023

Volltextzugriff (PDF)

Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems

The journal of physical chemistry. B, 2020-07, Vol.124 (30), p.6664-6670

2020

Volltextzugriff (PDF)

Bipyridine and phenanthroline IR-spectral bands as indicators of metal spin state in hexacoordinated complexes of Fe(II), Ni(II) and Co(II)

Dalton transactions : an international journal of inorganic chemistry, 2013-02, Vol.42 (5), p.1787-1797

2013

Volltextzugriff (PDF)

Thermodynamics of trans/gauche conformational equilibria and vibrational spectra of 1,2-dihaloethanes in various media

The Journal of chemical physics, 2022-11, Vol.157 (20), p.204505-204505

2022

Volltextzugriff (PDF)

Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution

Journal of computational chemistry, 2022-02, Vol.43 (4), p.279-288

2022

Volltextzugriff (PDF)

A Rhodium Nanoparticle-Lewis Acidic Ionic Liquid Catalyst for the Chemoselective Reduction of Heteroarenes

Angewandte Chemie (International ed.), 2016-01, Vol.55 (1), p.292-296

International ed. in English, 2016

Volltextzugriff (PDF)

Computationally assisted vibrational spectroscopy of nucleic acid bases. 2. Thymine

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-03, Vol.309, p.123832, Article 123832

2024

Volltextzugriff (PDF)

Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-01, Vol.115 (1), p.63-69

2011

Volltextzugriff (PDF)

How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X‑ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study

The journal of physical chemistry. B, 2013-08, Vol.117 (30), p.9094-9105

2013

Volltextzugriff (PDF)

Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl 4 solution

Journal of computational chemistry, 2022-02, Vol.43 (4), p.279-288

2022

Volltextzugriff (PDF)

Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-01, Vol.111 (2), p.352-370

2007

Volltextzugriff (PDF)

To what extent are the photophysical properties of quinoxaline- and quinoxalinone-based chromophores predictable?

Dyes and pigments, 2019-11, Vol.170, p.107580, Article 107580

2019

Volltextzugriff (PDF)

2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra

The journal of physical chemistry. B, 2019-07, Vol.123 (26), p.5514-5523

2019

Volltextzugriff (PDF)

Intriguing Near-Infrared Solid-State Luminescence of Binuclear Silver(I) Complexes Based on Pyridylphospholane Scaffolds

Inorganic chemistry, 2019-06, Vol.58 (12), p.7698-7704

2019

Volltextzugriff (PDF)

Supramolecular Optimization of Sensory Function of a Hemicurcuminoid through Its Incorporation into Phospholipid and Polymeric Polydiacetylenic Vesicles: Experimental and Computational Insight

Polymers, 2023-01, Vol.15 (3), p.714

2023

Volltextzugriff (PDF)

Synthesis, structure, and electrochemical properties of 4,5-diaryl-1,2,3-triphosphaferrocenes and the first example of multi(phosphaferrocene)

Dalton transactions : an international journal of inorganic chemistry, 2020-12, Vol.49 (47), p.17252-17262

2020

Volltextzugriff (PDF)

Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (19), p.3865-3875

2020

Volltextzugriff (PDF)

A remarkable anion effect on palladium nanoparticle formation and stabilization in hydroxyl-functionalized ionic liquids

Physical chemistry chemical physics : PCCP, 2012-05, Vol.14 (17), p.6026-6033

2012

Volltextzugriff (PDF)

The Assembly of Unique Hexanuclear Copper(I) Complexes with Effective White Luminescence

Inorganic chemistry, 2019-01, Vol.58 (2), p.1048-1057

2019

Volltextzugriff (PDF)

Fresh Look on the Nature of Dual-Band Emission of Octahedral Copper-Iodide ClustersPromising Ratiometric Luminescent Thermometers

Journal of physical chemistry. C, 2019-10, Vol.123 (42), p.25863-25870

2019

Volltextzugriff (PDF)

Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

Journal of physical chemistry. C, 2016-03, Vol.120 (8), p.4596-4604

2016

Volltextzugriff (PDF)

1 – 25 von 145

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(142)
Mit Volltextzugriff
(144)

Publikationsform

Artikel
(144)
Tagungsberichte
(1)

Sprache

Englisch
(138)
Russisch
(2)
Deutsch
(1)

Erscheinungsjahr

n.n

Thema

Science & Technology
(107)
Physical Sciences
(103)
Chemistry
(102)
Chemistry, Physical
(43)
Chemistry, Inorganic & Nuclear
(28)
Physics
(23)
Physics, Atomic, Molecular & Chemical
(23)
Chemistry, Multidisciplinary
(22)
Technology
(18)
Materials Science
(15)
Ionic Liquids
(13)
Chemistry, Organic
(12)
Luminescence
(10)
Quantum Chemistry
(10)
Materials Science, Multidisciplinary
(8)
Conjugation
(7)
Dft
(7)
Engineering
(7)
Nanoparticles
(7)
Raman Spectra
(7)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

What quantum chemical simulations tell us about the infrared spectra, structure and interionic interactions of a bulk ionic liquid

Structure and intermolecular interactions in ionic liquid 1-ethyl-3-methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations

Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method

Revisiting conformations of methyl lactate in water and methanol

Computational analysis of the vibrational spectra and structure of aqueous cytosine

Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems

Bipyridine and phenanthroline IR-spectral bands as indicators of metal spin state in hexacoordinated complexes of Fe(II), Ni(II) and Co(II)

Thermodynamics of trans/gauche conformational equilibria and vibrational spectra of 1,2-dihaloethanes in various media

Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution

A Rhodium Nanoparticle-Lewis Acidic Ionic Liquid Catalyst for the Chemoselective Reduction of Heteroarenes

Computationally assisted vibrational spectroscopy of nucleic acid bases. 2. Thymine

Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities

How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X‑ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study

Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl 4 solution

Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids

To what extent are the photophysical properties of quinoxaline- and quinoxalinone-based chromophores predictable?

2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra

Intriguing Near-Infrared Solid-State Luminescence of Binuclear Silver(I) Complexes Based on Pyridylphospholane Scaffolds

Supramolecular Optimization of Sensory Function of a Hemicurcuminoid through Its Incorporation into Phospholipid and Polymeric Polydiacetylenic Vesicles: Experimental and Computational Insight

Synthesis, structure, and electrochemical properties of 4,5-diaryl-1,2,3-triphosphaferrocenes and the first example of multi(phosphaferrocene)

Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy

A remarkable anion effect on palladium nanoparticle formation and stabilization in hydroxyl-functionalized ionic liquids

The Assembly of Unique Hexanuclear Copper(I) Complexes with Effective White Luminescence

Fresh Look on the Nature of Dual-Band Emission of Octahedral Copper-Iodide ClustersPromising Ratiometric Luminescent Thermometers

Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

Suchergebnisse filtern