UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 261

Sortiert nach

A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case

Chemphyschem, 2014-09, Vol.15 (13), p.2682-2687

2014

Volltextzugriff (PDF)

Solvent‑, Silver‑, and Acid-Free NHC-Au‑X Catalyzed Hydration of Alkynes. The Pivotal Role of the Counterion

ACS catalysis, 2016-11, Vol.6 (11), p.7363-7376

2016

Volltextzugriff (PDF)

Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons

European journal of inorganic chemistry, 2013-08, Vol.2013 (24), p.4121-4135

2013

Volltextzugriff (PDF)

BERTHA: Implementation of a four-component Dirac–Kohn–Sham relativistic framework

The Journal of chemical physics, 2020-04, Vol.152 (16), p.164118-164118

2020

Volltextzugriff (PDF)

Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory

Chemistry : a European journal, 2018-04, Vol.24 (20), p.5006-5015

2018

Volltextzugriff (PDF)

Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds

Molecules (Basel, Switzerland), 2020-05, Vol.25 (10), p.2367

2020

Volltextzugriff (PDF)

Unexpected Anion Effect in the Alkoxylation of Alkynes Catalyzed by N-Heterocyclic Carbene (NHC) Cationic Gold Complexes

Chemistry : a European journal, 2014-11, Vol.20 (45), p.14594-14598

2014

Volltextzugriff (PDF)

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

Journal of chemical theory and computation, 2014-03, Vol.10 (3), p.1021-1034

2014

Volltextzugriff (PDF)

Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect

Organometallics, 2016-07, Vol.35 (13), p.2275-2285

2016

Volltextzugriff (PDF)

Extensive Experimental and Computational Study of Counterion Effect in the Reaction Mechanism of NHC-Gold(I)-Catalyzed Alkoxylation of Alkynes

Organometallics, 2016-03, Vol.35 (5), p.641-654

2016

Volltextzugriff (PDF)

The ligand effect on the oxidative addition of dioxygen to gold(i)-hydride complexes

Dalton transactions : an international journal of inorganic chemistry, 2017, Vol.46 (35), p.11679-11690

2017

Volltextzugriff (PDF)

Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

Journal of the American Chemical Society, 2010-09, Vol.132 (37), p.13046-13058

2010

Volltextzugriff (PDF)

Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes

Chemical communications (Cambridge, England), 2015-04, Vol.51 (27), p.5990-5993

2015

Volltextzugriff (PDF)

Cyclization of 2‑Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes

Organometallics, 2016-02, Vol.35 (4), p.595-604

2016

Volltextzugriff (PDF)

Recent advances and perspectives in four-component Dirac―Kohn―Sham calculations

Physical chemistry chemical physics : PCCP, 2011, Vol.13 (27), p.12368-12394

2011

Volltextzugriff (PDF)

Charge-displacement analysis for excited states

The Journal of chemical physics, 2014-02, Vol.140 (5), p.054110-054110

2014

Volltextzugriff (PDF)

When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/– and [(L)Au(CO)]0

Inorganic chemistry, 2014-09, Vol.53 (18), p.9907-9916

2014

Volltextzugriff (PDF)

Out-of-equilibrium dynamics arising from slow round-trip variations of Hamiltonian parameters across quantum and classical critical points

Physical review. B, 2022-06, Vol.105 (23), Article 235124

2022

Volltextzugriff (PDF)

Out-of-equilibrium scaling behavior arising during round-trip protocols across a quantum first-order transition

Physical review. B, 2023-09, Vol.108 (10), Article 104316

2023

Volltextzugriff (PDF)

Liouvillian gap and out-of-equilibrium dynamics of a sunburst Kitaev ring: From local to uniform dissipation

Physical review. B, 2023-09, Vol.108 (9), Article 094114

2023

Volltextzugriff (PDF)

On the interatomic electronic processes following Auger decay in neon dimer

The Journal of chemical physics, 2008-08, Vol.129 (7), p.074307-074307

2008

Volltextzugriff (PDF)

Thermal bath effects in quantum quenches within quantum critical regimes

Physical review. B, 2023-07, Vol.108 (3), Article 035128

2023

Volltextzugriff (PDF)

Out-of-equilibrium quantum dynamics of fermionic gases in the presence of localized particle loss

Physical review. A, 2022-04, Vol.105 (4), Article 042214

2022

Volltextzugriff (PDF)

Quantum critical systems with dissipative boundaries

Physical review. B, 2021-08, Vol.104 (7), Article 075140

2021

Volltextzugriff (PDF)

All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements

Physical review. B, Condensed matter and materials physics, 2008-06, Vol.77 (23), Article 233403

2008

Volltextzugriff (PDF)

1 – 25 von 261

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(255)
Mit Volltextzugriff
(254)

Publikationsform

Sprache

Englisch
(254)
Japanisch
(30)
Deutsch
(2)

Erscheinungsjahr

n.n

Thema

Science & Technology
(134)
Chemistry
(97)
Physical Sciences
(95)
Physics
(48)
Chemistry, Physical
(41)
Life Sciences & Biomedicine
(39)
Physics, Atomic, Molecular & Chemical
(38)
Chemistry, Multidisciplinary
(26)
Humans
(21)
Charge Transfer
(20)
Lymphoma
(19)
Hematology
(18)
Chemistry, Inorganic & Nuclear
(17)
Gold
(13)
Chemical Bonds
(12)
Ligands
(11)
Oncology
(11)
Technology
(11)
Exact Sciences And Technology
(10)
Adducts
(9)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case

Solvent‑, Silver‑, and Acid-Free NHC-Au‑X Catalyzed Hydration of Alkynes. The Pivotal Role of the Counterion

Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons

BERTHA: Implementation of a four-component Dirac–Kohn–Sham relativistic framework

Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory

Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds

Unexpected Anion Effect in the Alkoxylation of Alkynes Catalyzed by N-Heterocyclic Carbene (NHC) Cationic Gold Complexes

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect

Extensive Experimental and Computational Study of Counterion Effect in the Reaction Mechanism of NHC-Gold(I)-Catalyzed Alkoxylation of Alkynes

The ligand effect on the oxidative addition of dioxygen to gold(i)-hydride complexes

Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes

Cyclization of 2‑Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes

Recent advances and perspectives in four-component Dirac―Kohn―Sham calculations

Charge-displacement analysis for excited states

When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/– and [(L)Au(CO)]0

Out-of-equilibrium dynamics arising from slow round-trip variations of Hamiltonian parameters across quantum and classical critical points

Out-of-equilibrium scaling behavior arising during round-trip protocols across a quantum first-order transition

Liouvillian gap and out-of-equilibrium dynamics of a sunburst Kitaev ring: From local to uniform dissipation

On the interatomic electronic processes following Auger decay in neon dimer

Thermal bath effects in quantum quenches within quantum critical regimes

Out-of-equilibrium quantum dynamics of fermionic gases in the presence of localized particle loss

Quantum critical systems with dissipative boundaries

All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements

Suchergebnisse filtern