UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 120

Sortiert nach

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Journal of the American Chemical Society, 1992-12, Vol.114 (25), p.10024-10035

1992

Volltextzugriff (PDF)

Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c

Journal of the American Chemical Society, 1995-11, Vol.117 (45), p.11085-11097

1995

Volltextzugriff (PDF)

Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control

Journal of the American Chemical Society, 1994-02, Vol.116 (4), p.1481-1489

1994

Volltextzugriff (PDF)

Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface

Journal of the American Chemical Society, 2005-10, Vol.127 (42), p.14804-14816

2005

Volltextzugriff (PDF)

Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, fluoro, chloro, bromo, iodo, silyl)

Journal of the American Chemical Society, 1992-01, Vol.114 (1), p.48-51

1992

Volltextzugriff (PDF)

Virtual Screening for Binding of Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase

Journal of the American Chemical Society, 2002-12, Vol.124 (48), p.14442-14449

2002

Volltextzugriff (PDF)

Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field

Journal of the American Chemical Society, 2005-05, Vol.127 (19), p.7192-7202

2005

Volltextzugriff (PDF)

Linear Artificial Molecular Muscles

Journal of the American Chemical Society, 2005-07, Vol.127 (27), p.9745-9759

2005

Volltextzugriff (PDF)

Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells

Journal of the American Chemical Society, 1999-12, Vol.121 (47), p.10928-10941

1999

Volltextzugriff (PDF)

The Isomerization Equilibrium between Cis and Trans Chloride Ruthenium Olefin Metathesis Catalysts from Quantum Mechanics Calculations

Journal of the American Chemical Society, 2005-09, Vol.127 (35), p.12218-12219

2005

Volltextzugriff (PDF)

Mechanistic Analysis of Hydroarylation Catalysts

Journal of the American Chemical Society, 2004-09, Vol.126 (37), p.11658-11665

2004

Volltextzugriff (PDF)

Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins

Journal of the American Chemical Society, 2004-01, Vol.126 (1), p.352-363

2004

Volltextzugriff (PDF)

Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment

Journal of the American Chemical Society, 2005-02, Vol.127 (5), p.1563-1575

2005

Volltextzugriff (PDF)

Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide

Journal of the American Chemical Society, 2005-08, Vol.127 (31), p.11053-11062

2005

Volltextzugriff (PDF)

CH Activation with an O-Donor Iridium−Methoxo Complex

Journal of the American Chemical Society, 2005-10, Vol.127 (41), p.14172-14173

2005

Volltextzugriff (PDF)

Chromophore-in-Protein Modeling of the Structures and Resonance Raman Spectra for Type 1 Copper Proteins

Journal of the American Chemical Society, 1998-12, Vol.120 (49), p.12791-12797

1998

Volltextzugriff (PDF)

Enhancing 2-Iodoxybenzoic Acid Reactivity by Exploiting a Hypervalent Twist

Journal of the American Chemical Society, 2005-10, Vol.127 (41), p.14146-14147

2005

Volltextzugriff (PDF)

Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Medium

Journal of the American Chemical Society, 2005-09, Vol.127 (38), p.13172-13179

2005

Volltextzugriff (PDF)

An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane

Journal of the American Chemical Society, 2005-11, Vol.127 (46), p.15994-15995

2005

Volltextzugriff (PDF)

Agostic Interactions and Dissociation in the First Layer of Water on Pt(111)

Journal of the American Chemical Society, 2004-08, Vol.126 (30), p.9360-9368

2004

Volltextzugriff (PDF)

Reductive coupling of H-H, H-C, and C-C bonds from Pd complexes

Journal of the American Chemical Society, 1984-12, Vol.106 (26), p.8321-8322

1984

Volltextzugriff (PDF)

Inaccessibility of β-Hydride Elimination from −OH Functional Groups in Wacker-Type Oxidation

Journal of the American Chemical Society, 2006-03, Vol.128 (10), p.3132-3133

2006

Volltextzugriff (PDF)

Fluorinated Imidazoles as Proton Carriers for Water-Free Fuel Cell Membranes

Journal of the American Chemical Society, 2004-12, Vol.126 (48), p.15644-15645

2004

Volltextzugriff (PDF)

Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation

Journal of the American Chemical Society, 2004-02, Vol.126 (6), p.1872-1885

2004

Volltextzugriff (PDF)

Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch

Journal of the American Chemical Society, 2004-10, Vol.126 (42), p.13562-13563

2004

Volltextzugriff (PDF)

1 – 25 von 120

Suche als RSS-Feed

Aktive Filter

SpracheDeutsch

Zeitschrift / SerieJournal Of The American Chemical Society

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(120)
Mit Volltextzugriff
(120)

Publikationsform

Artikel
(120)

Sprache

Englisch
(120)
Japanisch
(42)

Erscheinungsjahr

n.n

Thema

Chemistry
(108)
Chemistry, Multidisciplinary
(104)
Physical Sciences
(104)
Science & Technology
(104)
Exact Sciences And Technology
(51)
Catalysis
(27)
Biochemistry
(25)
Colloid And Surface Chemistry
(25)
General Chemistry
(25)
Physics
(24)
Organic Chemistry
(16)
Atomic And Molecular Physics
(14)
Molecular Structure
(11)
Electronic Structure Of Atoms, Molecules And Their Ions: Theory
(10)
Reactivity And Mechanisms
(10)
Models, Molecular
(9)
Organic Compounds
(8)
40 Chemistry
(7)
Chemical Bonds
(7)
Condensed Matter: Structure, Mechanical And Thermal Properties
(7)

15 weitere anzeigen...

Weniger anzeigen...

Kollektion

MEDLINE
(16)

Zeitschrift / Serie

Menü

Weitere Dienste

Einstellungen

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c

Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control

Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface

Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, fluoro, chloro, bromo, iodo, silyl)

Virtual Screening for Binding of Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase

Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field

Linear Artificial Molecular Muscles

Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells

The Isomerization Equilibrium between Cis and Trans Chloride Ruthenium Olefin Metathesis Catalysts from Quantum Mechanics Calculations

Mechanistic Analysis of Hydroarylation Catalysts

Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins

Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment

Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide

CH Activation with an O-Donor Iridium−Methoxo Complex

Chromophore-in-Protein Modeling of the Structures and Resonance Raman Spectra for Type 1 Copper Proteins

Enhancing 2-Iodoxybenzoic Acid Reactivity by Exploiting a Hypervalent Twist

Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Medium

An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane

Agostic Interactions and Dissociation in the First Layer of Water on Pt(111)

Reductive coupling of H-H, H-C, and C-C bonds from Pd complexes

Inaccessibility of β-Hydride Elimination from −OH Functional Groups in Wacker-Type Oxidation

Fluorinated Imidazoles as Proton Carriers for Water-Free Fuel Cell Membranes

Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation

Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch

Aktive Filter

Suchergebnisse filtern