UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 70

Sortiert nach

On the variation of cluster core characteristics by an endohedral atom. Shape variation in 8-ce [EAu 4 (PPh 3 ) 4 ] 2+ (E = N, P, As, Sb) clusters

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (30), p.20701-20708

2024

Volltextzugriff (PDF)

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

International journal of quantum chemistry, 2019-01, Vol.119 (2), p.n/a

2019

Volltextzugriff (PDF)

Evaluation of N‑Heterocyclic Carbene Counterparts of Classical Gold Clusters; Bonding Properties of Octahedral CAu6, Icosahedral Au13Cl2, and Bi-icosahedral Au25Cl2 Cores from Relativistic DFT Calculations

Journal of physical chemistry. C, 2019-05, Vol.123 (19), p.12466-12473

2019

Volltextzugriff (PDF)

From 8- to 18-Cluster Electrons Superatoms: Evaluation via DFT Calculations of the Ligand-Protected W@Au12(dppm)6 Cluster Displaying Distinctive Electronic and Optical Properties

Inorganic chemistry, 2023-02, Vol.62 (7), p.3047-3055

2023

Volltextzugriff (PDF)

Burning Rate Performance Study of Ammonium Perchlorate Catalyzed by Heteroleptic Copper(I) Complexes with Pyrazino[2,3‐f][1,10]phenanthroline‐Based Ligands

European journal of inorganic chemistry, 2021-05, Vol.2021 (17), p.1632-1639

2021

Volltextzugriff (PDF)

Influence of Ag+ on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations

ChemistryOpen (Weinheim), 2015-10, Vol.4 (5), p.651-655

2015

Volltextzugriff (PDF)

Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus . Possible Antibacterial Agents

Molecules (Basel, Switzerland), 2021-01, Vol.26 (2), p.386

2021

Volltextzugriff (PDF)

Biological Activity of Complexes Involving Nitro-Containing Ligands and Crystallographic-Theoretical Description of 3,5-DNB Complexes

International journal of molecular sciences, 2024-06, Vol.25 (12), p.6536

2024

Volltextzugriff (PDF)

Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations

International journal of quantum chemistry, 2021-03, Vol.121 (5), p.n/a

2021

Volltextzugriff (PDF)

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (Dedicated to Professor Jean-René Hamon on the occasion of his 65th birthday.)

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (46), p.27255-27262

2020

Volltextzugriff (PDF)

On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure

Chemical physics letters, 2020-09, Vol.754, p.137721, Article 137721

2020

Volltextzugriff (PDF)

On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene

International journal of quantum chemistry, 2021-01, Vol.121 (2), p.n/a

2021

Volltextzugriff (PDF)

Surface on Surface. Survey of the Monolayer Gold–Graphene Interaction from Au 12 and PAH via Relativistic DFT Calculations

Journal of physical chemistry. C, 2016-04, Vol.120 (13), p.7358-7364

2016

Volltextzugriff (PDF)

On the Aromaticity and 13C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C6(CH3)6]2+: A {C5(CH3)5}−–{CCH3}3+ Aggregate

Chemistry an international journal, 2021-11, Vol.3 (4), p.1363-1370

2021

Volltextzugriff (PDF)

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B n Clusters by Diatomic Deposition: Temperature Controlled H 2 Release

Advanced theory and simulations, 2021-07, Vol.4 (7)

2021

Volltextzugriff (PDF)

Evaluation of new antihypertensive drugs designed in silico using Thermolysin as a target

Saudi pharmaceutical journal, 2020-05, Vol.28 (5), p.582-592

2020

Volltextzugriff (PDF)

Density functional study on Keggin heteropolyanions containing fifth period main group heteroatoms

Polyhedron, 2016-10, Vol.117, p.478-486

2016

Volltextzugriff (PDF)

Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines

Chemical papers, 2017-11, Vol.71 (11), p.2185-2194

2017

Volltextzugriff (PDF)

Surface on Surface. Survey of the Monolayer Gold–Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations

Journal of physical chemistry. C, 2016-04, Vol.120 (13), p.7358-7364

2016

Volltextzugriff (PDF)

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release

Advanced theory and simulations, 2021-07, Vol.4 (7), p.n/a

2021

Volltextzugriff (PDF)

Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity

BMC chemistry, 2023-10, Vol.17 (1), p.135-135, Article 135

2023

Volltextzugriff (PDF)

Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers

Chemical physics letters, 2012-06, Vol.538, p.67-71

2012

Volltextzugriff (PDF)

INCLUSION OF [H3PW12O40] AND [H4SiW12O40] INTO A SILICA GEL MATRIX VIA "SOL-GEL" METHODOLOGY

Journal of the Chilean Chemical Society, 2017-03, Vol.62 (1), p.3322-3324

2017

Volltextzugriff (PDF)

Photophysical properties of [Cu(binap)2]+ and [Pd(binap)2] complexes: A theoretical study

Polyhedron, 2012-04, Vol.37 (1), p.54-59

2012

Volltextzugriff (PDF)

Cl@Si20X20 cages: evaluation of encapsulation nature, structural rigidity, and 29Si-NMR patterns using relativistic DFT calculations

Physical chemistry chemical physics : PCCP, 2023-07, Vol.25 (29), p.19845-19852

2023

Volltextzugriff (PDF)

1 – 25 von 70

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(70)
Mit Volltextzugriff
(70)

Publikationsform

Artikel
(70)

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(46)
Chemistry
(41)
Physical Sciences
(41)
Chemistry, Physical
(15)
Chemistry, Inorganic & Nuclear
(14)
Physics
(13)
Physics, Atomic, Molecular & Chemical
(13)
Chemistry, Multidisciplinary
(9)
Organic Chemistry
(9)
Life Sciences & Biomedicine
(7)
Nmr
(7)
Nuclear Magnetic Resonance
(7)
Ligands
(6)
Copper
(5)
Crystallography
(5)
Density Functional Theory
(5)
Magnetic Properties
(5)
Mathematical Analysis
(5)
Dft
(4)
Materials Science
(4)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(3)

Menü

Weitere Dienste

Einstellungen

On the variation of cluster core characteristics by an endohedral atom. Shape variation in 8-ce [EAu 4 (PPh 3 ) 4 ] 2+ (E = N, P, As, Sb) clusters

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

Evaluation of N‑Heterocyclic Carbene Counterparts of Classical Gold Clusters; Bonding Properties of Octahedral CAu6, Icosahedral Au13Cl2, and Bi-icosahedral Au25Cl2 Cores from Relativistic DFT Calculations

From 8- to 18-Cluster Electrons Superatoms: Evaluation via DFT Calculations of the Ligand-Protected W@Au12(dppm)6 Cluster Displaying Distinctive Electronic and Optical Properties

Burning Rate Performance Study of Ammonium Perchlorate Catalyzed by Heteroleptic Copper(I) Complexes with Pyrazino[2,3‐f][1,10]phenanthroline‐Based Ligands

Influence of Ag+ on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations

Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus . Possible Antibacterial Agents

Biological Activity of Complexes Involving Nitro-Containing Ligands and Crystallographic-Theoretical Description of 3,5-DNB Complexes

Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (Dedicated to Professor Jean-René Hamon on the occasion of his 65th birthday.)

On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure

On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene

Surface on Surface. Survey of the Monolayer Gold–Graphene Interaction from Au 12 and PAH via Relativistic DFT Calculations

On the Aromaticity and 13C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C6(CH3)6]2+: A {C5(CH3)5}−–{CCH3}3+ Aggregate

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B n Clusters by Diatomic Deposition: Temperature Controlled H 2 Release

Evaluation of new antihypertensive drugs designed in silico using Thermolysin as a target

Density functional study on Keggin heteropolyanions containing fifth period main group heteroatoms

Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines

Surface on Surface. Survey of the Monolayer Gold–Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release

Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity

Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers

INCLUSION OF [H3PW12O40] AND [H4SiW12O40] INTO A SILICA GEL MATRIX VIA "SOL-GEL" METHODOLOGY

Photophysical properties of [Cu(binap)2]+ and [Pd(binap)2] complexes: A theoretical study

Cl@Si20X20 cages: evaluation of encapsulation nature, structural rigidity, and 29Si-NMR patterns using relativistic DFT calculations

Suchergebnisse filtern