UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 136

Sortiert nach

A REP-FAMSEC Method as a Tool in Explaining Reaction Mechanisms: A Nucleophilic Substitution of 2-Phenylquinoxaline as a DFT Case Study

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1570

2021

Link zum Volltext

Verfügbarkeit prüfen

A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

Molecules (Basel, Switzerland), 2022-01, Vol.27 (3), p.962

2022

Link zum Volltext

Verfügbarkeit prüfen

Coordination Sites for Sodium and Potassium Ions in Nucleophilic Adeninate Contact ion-Pairs: A Molecular-Wide and Electron Density-Based (MOWED) Perspective

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.6111

2022

Link zum Volltext

Verfügbarkeit prüfen

Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions

Computational and theoretical chemistry, 2015-02, Vol.1053, p.60-76

2015

Link zum Volltext

Verfügbarkeit prüfen

A unified molecular‐wide and electron density based concept of chemical bonding

Wiley interdisciplinary reviews. Computational molecular science, 2022-05, Vol.12 (3), p.e1579-n/a

Cukrowski, Ignacy

2022

Link zum Volltext

Verfügbarkeit prüfen

Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (2), p.1244-126

Cukrowski, Ignacy

2019

Link zum Volltext

Verfügbarkeit prüfen

Structural Dynamics of the Bacillus subtilis MntR Transcription Factor Is Locked by Mn2+ Binding

International journal of molecular sciences, 2023-01, Vol.24 (2), p.957

2023

Link zum Volltext

Verfügbarkeit prüfen

Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho‐Xylene Isomers

Chemphyschem, 2020-03, Vol.21 (6), p.494-502

2020

Link zum Volltext

Verfügbarkeit prüfen

IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions

Computational and theoretical chemistry, 2015-08, Vol.1066, p.62-75

Cukrowski, Ignacy

2015

Link zum Volltext

Verfügbarkeit prüfen

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the BeII complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

Journal of computational chemistry, 2016-06, Vol.37 (15), p.1373-1387

2016

Link zum Volltext

Verfügbarkeit prüfen

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

Journal of computational chemistry, 2016-06, Vol.37 (15), p.1373-1387

2016

Link zum Volltext

Verfügbarkeit prüfen

Measurements and Modeling To Determine the Reduction Potential of Uncomplexed Bi(III) in Nitrate Solutions for Application in Bi(III)-Ligand Equilibria Studies by Voltammetry

The journal of physical chemistry. B, 2016-05, Vol.120 (18), p.4268-4278

2016

Link zum Volltext

Verfügbarkeit prüfen

Application of Protocols Devised to Study Bi(III) Complex Formation by Voltammetry: The Bi(III)–Picolinic Acid System

The journal of physical chemistry. B, 2016-12, Vol.120 (50), p.12972-12980

2016

Link zum Volltext

Verfügbarkeit prüfen

On the origin of the relative stability of ZnIINTA and ZnIINTPA metal complexes. An insight from the IQA, IQF, and π‐FARMS methods

International journal of quantum chemistry, 2017-02, Vol.117 (4), p.n/a

2017

Link zum Volltext

Verfügbarkeit prüfen

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be^sup II^ complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

Journal of computational chemistry, 2016-06, Vol.37 (15), p.1373

2016

Link zum Volltext

Verfügbarkeit prüfen

Interacting quantum fragments‐rooted preorganized‐interacting fragments attributed relative molecular stability of the Be II complexes of nitrilotriacetic acid and nitrilotri‐3‐propionic acid

Journal of computational chemistry, 2016-06, Vol.37 (15), p.1373-1387

2016

Link zum Volltext

Verfügbarkeit prüfen

On the origin of the relative stability of ZnIINTA and ZnIINTPA metal complexes. An insight from the IQA, IQF, and [pi]-FARMS methods

International journal of quantum chemistry, 2017-02, Vol.117 (4)

2017

Link zum Volltext

Verfügbarkeit prüfen

On the origin of the relative stability of Zn II NTA and Zn II NTPA metal complexes. An insight from the IQA, IQF, and π‐FARMS methods

International journal of quantum chemistry, 2017-02, Vol.117 (4)

2017

Link zum Volltext

Verfügbarkeit prüfen

Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation usedElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02216f

2017-06

Link zum Volltext

Verfügbarkeit prüfen

On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes

Journal of computational chemistry, 2016-12, Vol.37 (32), p.2783-2798

2016

Link zum Volltext

Verfügbarkeit prüfen

3,6-Diazaoctane-1,8-diaminium diiodide

Acta crystallographica. Section E, Structure reports online, 2012-08, Vol.68 (8), p.o2387-o2387

2012

Link zum Volltext

Verfügbarkeit prüfen

A Novel Approach to Monitoring of the Diffusion Junction Potential in Speciation Studies by Polarography under very Acidic Conditions. Part II: The Quasi-Reversible Cu(II)-Picolinic Acid System

Electroanalysis (New York, N.Y.), 2015-02, Vol.27 (2), p.494-502

2015

Link zum Volltext

Verfügbarkeit prüfen

A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms: a case study of the proline-catalysed aldol reaction

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (3), p.16694-1675

2019

Link zum Volltext

Verfügbarkeit prüfen

Physical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-01, Vol.118 (3), p.623-637

2014

Link zum Volltext

Verfügbarkeit prüfen

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-01, Vol.118 (3), p.623-637

2014

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 136

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(125)
Mit Volltextzugriff
(126)

Publikationsform

Artikel
(136)

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(83)
Physical Sciences
(81)
Chemistry
(80)
Chemistry, Physical
(31)
Chemistry, Multidisciplinary
(19)
Chemistry, Analytical
(18)
Stability Constants
(18)
Physics
(17)
Physics, Atomic, Molecular & Chemical
(16)
Electrochemistry
(14)
Polarography
(14)
Speciation
(12)
Exact Sciences And Technology
(11)
Potentiometry
(11)
Cadmium
(10)
Chemical Bonds
(9)
Electron Density
(9)
Life Sciences & Biomedicine
(9)
Chemistry, Inorganic & Nuclear
(8)
Crystallography
(8)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

A REP-FAMSEC Method as a Tool in Explaining Reaction Mechanisms: A Nucleophilic Substitution of 2-Phenylquinoxaline as a DFT Case Study

A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

Coordination Sites for Sodium and Potassium Ions in Nucleophilic Adeninate Contact ion-Pairs: A Molecular-Wide and Electron Density-Based (MOWED) Perspective

Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions

A unified molecular‐wide and electron density based concept of chemical bonding

Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions

Structural Dynamics of the Bacillus subtilis MntR Transcription Factor Is Locked by Mn2+ Binding

Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho‐Xylene Isomers

IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the BeII complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

Measurements and Modeling To Determine the Reduction Potential of Uncomplexed Bi(III) in Nitrate Solutions for Application in Bi(III)-Ligand Equilibria Studies by Voltammetry

Application of Protocols Devised to Study Bi(III) Complex Formation by Voltammetry: The Bi(III)–Picolinic Acid System

On the origin of the relative stability of ZnIINTA and ZnIINTPA metal complexes. An insight from the IQA, IQF, and π‐FARMS methods

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be^sup II^ complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

Interacting quantum fragments‐rooted preorganized‐interacting fragments attributed relative molecular stability of the Be II complexes of nitrilotriacetic acid and nitrilotri‐3‐propionic acid

On the origin of the relative stability of ZnIINTA and ZnIINTPA metal complexes. An insight from the IQA, IQF, and [pi]-FARMS methods

On the origin of the relative stability of Zn II NTA and Zn II NTPA metal complexes. An insight from the IQA, IQF, and π‐FARMS methods

Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation usedElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02216f

On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes

3,6-Diazaoctane-1,8-diaminium diiodide

A Novel Approach to Monitoring of the Diffusion Junction Potential in Speciation Studies by Polarography under very Acidic Conditions. Part II: The Quasi-Reversible Cu(II)-Picolinic Acid System

A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms: a case study of the proline-catalysed aldol reaction

Physical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

Suchergebnisse filtern