UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 44

Sortiert nach

Origin of cooperativity in hydrogen bonding

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (23), p.15256-15263

2017

Link zum Volltext

Verfügbarkeit prüfen

On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-07, Vol.108 (26), p.5692-5698

2004

Link zum Volltext

Verfügbarkeit prüfen

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions

Physical review letters, 2011-03, Vol.106 (11), p.118102-118102, Article 118102

2011

Link zum Volltext

Verfügbarkeit prüfen

On cooperative effects and aggregation of GNNQQNY and NNQQNY peptides

The Journal of chemical physics, 2015-10, Vol.143 (13), p.135103-135103

2015

Link zum Volltext

Verfügbarkeit prüfen

Theoretical investigations on the layer-anion interaction in Mg-Al layered double hydroxides: influence of the anion nature and layer composition

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094704-094704

2015

Link zum Volltext

Verfügbarkeit prüfen

Interlaminar Anionic Transport in Layered Double Hydroxides: Estimation of Diffusion Coefficients

Journal of physical chemistry. C, 2018-01, Vol.122 (1), p.171-176

2018

Link zum Volltext

Verfügbarkeit prüfen

Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions

The Journal of chemical physics, 2015-01, Vol.142 (1), p.014504-014504

2015

Link zum Volltext

Verfügbarkeit prüfen

Spurious proton transfer in hydrogen bonded dimers

Physical chemistry chemical physics : PCCP, 2024

2024

Link zum Volltext

Verfügbarkeit prüfen

Polyalanine α-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory

Theoretical chemistry accounts, 2016-09, Vol.135 (9), p.1-7, Article 220

Ireta, Joel

2016

Link zum Volltext

Verfügbarkeit prüfen

Microsolvation Effect on the Twist of β-sheets

Journal of chemical theory and computation, 2011-08, Vol.7 (8), p.2630-2637

Ireta, Joel

2011

Link zum Volltext

Verfügbarkeit prüfen

Theoretical Study of the Intrinsic Conformational Preferences and Microsolvation Effect on the Self-Assembly of Hydrophobic L-Dipeptides

Biophysical journal, 2021-02, Vol.120 (3), p.293a-293a

2021

Link zum Volltext

Verfügbarkeit prüfen

Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation

International journal of quantum chemistry, 2012-11, Vol.112 (22), p.3612-3617

Ireta, Joel

2012

Link zum Volltext

Verfügbarkeit prüfen

Conformational preference of dipeptide zwitterions in aqueous solvents

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (1), p.821-8218

2024

Link zum Volltext

Verfügbarkeit prüfen

Understanding the Packing of Amyloidogenic Peptide Segments using Electronic Structure Calculations

Biophysical journal, 2021-02, Vol.120 (3), p.294a-294a

2021

Link zum Volltext

Verfügbarkeit prüfen

Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (38), p.2357-23516

2022

Link zum Volltext

Verfügbarkeit prüfen

Effect of strand register in the stability and reactivity of crystals from peptides forming amyloid fibrils

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.23885-23893

2023

Link zum Volltext

Verfügbarkeit prüfen

PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1789-1800

2021

Link zum Volltext

Verfügbarkeit prüfen

Density functional theory study of the conformational space of an infinitely long polypeptide chain

The Journal of chemical physics, 2009-08, Vol.131 (8), p.085104-085104-5

2009

Link zum Volltext

Verfügbarkeit prüfen

Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions

The Journal of chemical physics, 2015-01, Vol.142 (1)

2015

Link zum Volltext

Verfügbarkeit prüfen

Understanding the unusual stiffness of hydrophobic dipeptide crystals

Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (2), p.11931-11936

2021

Link zum Volltext

Verfügbarkeit prüfen

Theoretical Study of the Catalytic Performance of Activated Layered Double Hydroxides in the Cyanoethylation of Alcohols

Journal of physical chemistry. C, 2019-04, Vol.123 (14), p.8777-8784

2019

Link zum Volltext

Verfügbarkeit prüfen

On the van der Waals interactions and the stability of polypeptide chains in helical conformations

International journal of quantum chemistry, 2015-11, Vol.115 (22), p.1613-1620

2015

Link zum Volltext

Verfügbarkeit prüfen

Modeling cooperative effects in halogen-bonded infinite linear chains

Physical chemistry chemical physics : PCCP, 2017-07, Vol.19 (28), p.18529-18538

2017

Link zum Volltext

Verfügbarkeit prüfen

Insight Into the Dipeptide Self-Assembly Process Using Density Functional Theory

Journal of physical chemistry. C, 2019-01, Vol.123 (4), p.2526-2532

2019

Link zum Volltext

Verfügbarkeit prüfen

Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach

ChemistryOpen (Weinheim), 2024-04, p.e202400062-e202400062

2024

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 44

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(42)
Mit Volltextzugriff
(44)

Publikationsform

Artikel
(44)

Sprache

Erscheinungsjahr

n.n

Thema

Physical Sciences
(33)
Science & Technology
(33)
Chemistry
(32)
Chemistry, Physical
(26)
Physics
(17)
Physics, Atomic, Molecular & Chemical
(16)
Density Functional Theory
(11)
Peptides - Chemistry
(7)
Chemistry, Multidisciplinary
(5)
Hydrogen Bonding
(5)
Hydrogen Bonds
(5)
Protein Conformation
(5)
Quantum Theory
(4)
Technology
(4)
Materials Science
(3)
Materials Science, Multidisciplinary
(3)
Mathematics
(3)
Mathematics, Interdisciplinary Applications
(3)
Models, Chemical
(3)
Nanoscience & Nanotechnology
(3)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 7 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Origin of cooperativity in hydrogen bonding

On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions

On cooperative effects and aggregation of GNNQQNY and NNQQNY peptides

Theoretical investigations on the layer-anion interaction in Mg-Al layered double hydroxides: influence of the anion nature and layer composition

Interlaminar Anionic Transport in Layered Double Hydroxides: Estimation of Diffusion Coefficients

Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions

Spurious proton transfer in hydrogen bonded dimers

Polyalanine α-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory

Microsolvation Effect on the Twist of β-sheets

Theoretical Study of the Intrinsic Conformational Preferences and Microsolvation Effect on the Self-Assembly of Hydrophobic L-Dipeptides

Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation

Conformational preference of dipeptide zwitterions in aqueous solvents

Understanding the Packing of Amyloidogenic Peptide Segments using Electronic Structure Calculations

Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols

Effect of strand register in the stability and reactivity of crystals from peptides forming amyloid fibrils

PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations

Density functional theory study of the conformational space of an infinitely long polypeptide chain

Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions

Understanding the unusual stiffness of hydrophobic dipeptide crystals

Theoretical Study of the Catalytic Performance of Activated Layered Double Hydroxides in the Cyanoethylation of Alcohols

On the van der Waals interactions and the stability of polypeptide chains in helical conformations

Modeling cooperative effects in halogen-bonded infinite linear chains

Insight Into the Dipeptide Self-Assembly Process Using Density Functional Theory

Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach

Suchergebnisse filtern