UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 225

Sortiert nach

Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation

Molecules (Basel, Switzerland), 2020-01, Vol.25 (2), p.416

2020

Volltextzugriff (PDF)

Strongly Bound π‐Hole Tetrel Bonded Complexes between H2SiO and Substituted Pyridines. Influence of Substituents

Chemphyschem, 2022-05, Vol.23 (10), p.n/a

2022

Volltextzugriff (PDF)

Strongly Bound π-Hole Tetrel Bonded Complexes between H 2 SiO and Substituted Pyridines. Influence of Substituents

Chemphyschem, 2022-05, Vol.23 (10), p.e202200146

2022

Volltextzugriff (PDF)

Strong Be---N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction

Chemistry : a European journal, 2023-09, Vol.29 (52), p.e202301473-e202301473

2023

Volltextzugriff (PDF)

Comparison between Chlorine-Shared and π–Halogen Bonds Involving Substituted Phosphabenzene and ClF Molecules

ACS omega, 2020-09, Vol.5 (37), p.24095-24105

2020

Volltextzugriff (PDF)

Importance of water and intramolecular interaction governs substantial blue shift of Csp2–H stretching frequency in complexes between chalcogenoaldehydes and water

RSC advances, 2022-01, Vol.12 (4), p.1998-2008

2022

Volltextzugriff (PDF)

Many‐body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective

Chemphyschem, 2024-06, Vol.25 (11), p.e202300938-n/a

2024

Volltextzugriff (PDF)

Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation

International journal of chemical kinetics, 2023-03, Vol.55 (3), p.129-142

2023

Volltextzugriff (PDF)

Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential

Journal of molecular graphics & modelling, 2021-11, Vol.108, p.108002-108002, Article 108002

2021

Volltextzugriff (PDF)

The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study

International journal of molecular sciences, 2002-04, Vol.3 (4), p.407-422

2002

Volltextzugriff (PDF)

Auxiliary Therapeutic Role of Cholinergic Agents: Mechanistic Insights into the Antioxidant Behavior of Alzheimer’s Disease Drugs

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-02, Vol.126 (4), p.546-556

2022

Volltextzugriff (PDF)

New insights into the mechanism and kinetics of the addition reaction of unsaturated Criegee intermediates to CF 3 COOH and tropospheric implications

Environmental science--processes & impacts, 2024-04, Vol.26 (4), p.751-764

2024

Volltextzugriff (PDF)

Bio-Nano Synergy in Therapeutic Applications: Drug–Graphene Oxide Nanocomposites for Modulated Acetylcholinesterase Inhibition and Radical Scavenging

The journal of physical chemistry. B, 2024-08, Vol.128 (30), p.7427-7437

2024

Volltextzugriff (PDF)

New insights into the mechanism and kinetics of the addition reaction of unsaturated Criegee intermediates to CF3COOH and tropospheric implications

Environmental science--processes & impacts, 2024-04, Vol.26 (4), p.751-764

2024

Volltextzugriff (PDF)

CHF2CF2OCHF2: conformational analysis and direct dynamics study of its reaction with Cl atoms and atmospheric fate

New journal of chemistry, 2020-03, Vol.44 (11), p.4276-4284

2020

Volltextzugriff (PDF)

Halogen bonding between substituted chlorobenzene and trimethylamine: Decisive role of σ–hole and CCl bond breaking energy

International journal of quantum chemistry, 2018-04, Vol.118 (7), p.n/a

2018

Volltextzugriff (PDF)

Use of Local Softness for the Interpretation of Reaction Mechanisms

International journal of molecular sciences, 2002-04, Vol.3 (4), p.310-323

2002

Volltextzugriff (PDF)

Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM

Journal of molecular modeling, 2012-09, Vol.18 (9), p.4225-4237

2012

Volltextzugriff (PDF)

Theoretical Investigation of the Interaction between Fluorinated Dimethyl Ethers (n F = 1−5) and Water: Role of the Acidity and Basicity on the Competition between OH···O and CH···O Hydrogen Bonds

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (21), p.6182-6191

2009

Volltextzugriff (PDF)

Blue shifts of the C----H stretching vibrations in hydrogen-bonded and protonated trimethylamine. Effect of hyperconjugation on bond properties

Journal of computational chemistry, 2008-07, Vol.29 (9), p.1490-1496

2008

Volltextzugriff (PDF)

Unusual Fluorine Substitution Effect on S···Cl Bonding between Sulfides and Atomic Chlorine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (36), p.7142-7150

2018

Volltextzugriff (PDF)

Importance of water and intramolecular interaction governs substantial blue shift of C sp 2 -H stretching frequency in complexes between chalcogenoaldehydes and water

RSC advances, 2022-01, Vol.12 (4), p.1998-2008

2022

Volltextzugriff (PDF)

Synthetic, mechanistic and kinetic studies on the organo-nanocatalyzed synthesis of oxygen and nitrogen containing spiro compounds under ultrasonic conditions

Green chemistry : an international journal and green chemistry resource : GC, 2016, Vol.18 (15), p.4216-4227

2016

Volltextzugriff (PDF)

A DFT Study on the C−H Bond Dissociation Enthalpies of Haloalkanes: Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-10, Vol.104 (40), p.9244-9249

2000

Volltextzugriff (PDF)

Generation, structures, relative energies, and isomerization reactions of C5H5+ cations

Journal of molecular modeling, 2021-08, Vol.27 (8), p.218-218, Article 218

2021

Volltextzugriff (PDF)

1 – 25 von 225

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(186)
Mit Volltextzugriff
(224)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(142)
Physical Sciences
(113)
Chemistry
(111)
Chemistry, Physical
(67)
Physics
(48)
Physics, Atomic, Molecular & Chemical
(44)
Technology
(29)
Chemistry, Multidisciplinary
(26)
Computer Science
(20)
Life Sciences & Biomedicine
(19)
Computer Science, Artificial Intelligence
(15)
Computer Science, Theory & Methods
(15)
Computer Science, Information Systems
(14)
Kinetics
(12)
Oh Radical
(12)
Hydrogen Bonding
(11)
Mathematical Analysis
(11)
Atmospheric Lifetime
(10)
Chemistry, Organic
(10)
Thermodynamics
(10)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation

Strongly Bound π‐Hole Tetrel Bonded Complexes between H2SiO and Substituted Pyridines. Influence of Substituents

Strongly Bound π-Hole Tetrel Bonded Complexes between H 2 SiO and Substituted Pyridines. Influence of Substituents

Strong Be---N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction

Comparison between Chlorine-Shared and π–Halogen Bonds Involving Substituted Phosphabenzene and ClF Molecules

Importance of water and intramolecular interaction governs substantial blue shift of Csp2–H stretching frequency in complexes between chalcogenoaldehydes and water

Many‐body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective

Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation

Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential

The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study

Auxiliary Therapeutic Role of Cholinergic Agents: Mechanistic Insights into the Antioxidant Behavior of Alzheimer’s Disease Drugs

New insights into the mechanism and kinetics of the addition reaction of unsaturated Criegee intermediates to CF 3 COOH and tropospheric implications

Bio-Nano Synergy in Therapeutic Applications: Drug–Graphene Oxide Nanocomposites for Modulated Acetylcholinesterase Inhibition and Radical Scavenging

New insights into the mechanism and kinetics of the addition reaction of unsaturated Criegee intermediates to CF3COOH and tropospheric implications

CHF2CF2OCHF2: conformational analysis and direct dynamics study of its reaction with Cl atoms and atmospheric fate

Halogen bonding between substituted chlorobenzene and trimethylamine: Decisive role of σ–hole and CCl bond breaking energy

Use of Local Softness for the Interpretation of Reaction Mechanisms

Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM

Theoretical Investigation of the Interaction between Fluorinated Dimethyl Ethers (n F = 1−5) and Water: Role of the Acidity and Basicity on the Competition between OH···O and CH···O Hydrogen Bonds

Blue shifts of the C----H stretching vibrations in hydrogen-bonded and protonated trimethylamine. Effect of hyperconjugation on bond properties

Unusual Fluorine Substitution Effect on S···Cl Bonding between Sulfides and Atomic Chlorine

Importance of water and intramolecular interaction governs substantial blue shift of C sp 2 -H stretching frequency in complexes between chalcogenoaldehydes and water

Synthetic, mechanistic and kinetic studies on the organo-nanocatalyzed synthesis of oxygen and nitrogen containing spiro compounds under ultrasonic conditions

A DFT Study on the C−H Bond Dissociation Enthalpies of Haloalkanes: Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction

Generation, structures, relative energies, and isomerization reactions of C5H5+ cations

Suchergebnisse filtern