UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 229

Sortiert nach

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

Chemical communications (Cambridge, England), 2015-01, Vol.51 (10), p.1764-1774

2015

Volltextzugriff (PDF)

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (45), p.5287-5293

2006

Volltextzugriff (PDF)

Structures and interaction energies of stacked graphene-nucleobase complexes

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (19), p.2722-2729

2008

Volltextzugriff (PDF)

Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes

Journal of physical chemistry. C, 2007-08, Vol.111 (30), p.11199-11207

2007

Volltextzugriff (PDF)

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions

The journal of physical chemistry. B, 2017-12, Vol.121 (49), p.11144-11162

2017

Volltextzugriff (PDF)

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

Journal of the American Chemical Society, 2017-11, Vol.139 (46), p.16696-16707

2017

Volltextzugriff (PDF)

Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory

Journal of computational chemistry, 2012-08, Vol.33 (21), p.1730-1739

2012

Volltextzugriff (PDF)

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

The Journal of chemical physics, 2010-04, Vol.132 (15), p.154104-154104-19

2010

Volltextzugriff (PDF)

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (23), p.3327-3334

2008

Volltextzugriff (PDF)

Is Spin-Component Scaled Second-Order Møller−Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-06, Vol.111 (22), p.4862-4868

2007

Volltextzugriff (PDF)

Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer

The Journal of chemical physics, 2005-07, Vol.123 (1), p.014305-014305

2005

Volltextzugriff (PDF)

Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3

The journal of physical chemistry. B, 2014-03, Vol.118 (12), p.3431-3440

2014

Volltextzugriff (PDF)

Theoretical Study of Electron Transfer between the Photolyase Catalytic Cofactor FADH- and DNA Thymine Dimer

Journal of the American Chemical Society, 2000-02, Vol.122 (6), p.1057-1065

2000

Volltextzugriff (PDF)

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

Organic & biomolecular chemistry, 2007-01, Vol.5 (5), p.741-758

2007

Volltextzugriff (PDF)

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (41), p.11210-11220

2011

Volltextzugriff (PDF)

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (7), p.3414-3422

2019

Volltextzugriff (PDF)

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamicsElectronic supplementary information (ESI) available: Cartesian coordinates of the discussed example complexes, contributions to ΔGa and final ΔGa values. See DOI: 10.1039/c4cc06722c

2015-01

Volltextzugriff (PDF)

Cooperativity in noncovalent interactions of biologically relevant molecules

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (38), p.8440-8447

2009

Volltextzugriff (PDF)

The first microsolvation step for furans: New experiments and benchmarking strategies

The Journal of chemical physics, 2020-04, Vol.152 (16), p.164303-164303

2020

Volltextzugriff (PDF)

The furan microsolvation blind challenge for quantum chemical methods: First steps

The Journal of chemical physics, 2018-01, Vol.148 (1), p.014301-014301

2018

Volltextzugriff (PDF)

Structures and interaction energies of stacked graphene-nucleobase complexes: Stacking interactions

Physical chemistry chemical physics : PCCP, 2008, Vol.10 (19), p.2722-2729

2008

Volltextzugriff (PDF)

Nonadiabatic effects on peptide vibrational dynamics induced by conformational changes

The Journal of chemical physics, 2005-01, Vol.122 (1), p.14309-14309

2005

Volltextzugriff (PDF)

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2: Explicit-r12 correlation methods and local correlation methods

Physical chemistry chemical physics : PCCP, 2008, Vol.10 (23), p.3327-3334

2008

Volltextzugriff (PDF)

On the role of the axial ligand in heme-based catalysis of the peroxidase and P450 type

Journal of biological inorganic chemistry, 1996-08, Vol.1 (4), p.372-376

1996

Volltextzugriff (PDF)

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo‐β‐lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry

Journal of computational chemistry, 2005-08, Vol.26 (11), p.1131-1147

2005

Volltextzugriff (PDF)

1 – 25 von 229

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(207)
Mit Volltextzugriff
(206)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(176)
Life Sciences & Biomedicine
(126)
Humans
(100)
Female
(52)
Male
(51)
Physical Sciences
(40)
Chemistry
(35)
Middle Aged
(33)
Adult
(31)
Aged
(25)
Biological And Medical Sciences
(24)
Animals
(23)
General & Internal Medicine
(20)
Neurosciences & Neurology
(20)
Medicine, General & Internal
(19)
Chemistry, Physical
(18)
Science & Technology - Other Topics
(18)
Parkinson's Disease
(17)
Biochemistry & Molecular Biology
(16)
Medical Sciences
(16)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

Structures and interaction energies of stacked graphene-nucleobase complexes

Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2

Is Spin-Component Scaled Second-Order Møller−Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?

Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer

Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3

Theoretical Study of Electron Transfer between the Photolyase Catalytic Cofactor FADH- and DNA Thymine Dimer

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamicsElectronic supplementary information (ESI) available: Cartesian coordinates of the discussed example complexes, contributions to ΔGa and final ΔGa values. See DOI: 10.1039/c4cc06722c

Cooperativity in noncovalent interactions of biologically relevant molecules

The first microsolvation step for furans: New experiments and benchmarking strategies

The furan microsolvation blind challenge for quantum chemical methods: First steps

Structures and interaction energies of stacked graphene-nucleobase complexes: Stacking interactions

Nonadiabatic effects on peptide vibrational dynamics induced by conformational changes

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2: Explicit-r12 correlation methods and local correlation methods

On the role of the axial ligand in heme-based catalysis of the peroxidase and P450 type

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo‐β‐lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry

Suchergebnisse filtern