UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

The Journal of chemical physics, 2013-08, Vol.139 (7), p.074114-074114

2013

Volltextzugriff (PDF)

Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations

The journal of physical chemistry. B, 2007-11, Vol.111 (47), p.13455-13464

2007

Volltextzugriff (PDF)

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

Geochemical transactions GT, 2017-03, Vol.18 (1), p.3-3, Article 3

2017

Volltextzugriff (PDF)

Structure and dynamics of forsterite–scCO2/H2O interfaces as a function of water content

Geochimica et cosmochimica acta, 2012-05, Vol.84, p.137-151

2012

Volltextzugriff (PDF)

Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X‑ray Reflectivity

Journal of physical chemistry. C, 2018-11, Vol.122 (47), p.26934-26944

2018

Volltextzugriff (PDF)

QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester AN + DN Associative Mechanism with an O2′ H Internal Proton Transfer

Journal of the American Chemical Society, 2014-01, Vol.136 (3), p.927-936

2014

Volltextzugriff (PDF)

Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

The Journal of chemical physics, 2010-05, Vol.132 (19), p.194502-194502

2010

Volltextzugriff (PDF)

Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

The journal of physical chemistry. B, 2010-05, Vol.114 (17), p.5886-5894

2010

Volltextzugriff (PDF)

Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

The Journal of chemical physics, 2010-05, Vol.132 (19)

2010

Volltextzugriff (PDF)

A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties

Geochimica et cosmochimica acta, 1996-04, Vol.60 (7), p.1209-1216

1996

Volltextzugriff (PDF)

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

The journal of physical chemistry letters, 2012-09, Vol.3 (18), p.2588-2593

2012

Volltextzugriff (PDF)

Parallel implementation of γ‐point pseudopotential plane‐wave DFT with exact exchange

Journal of computational chemistry, 2011-01, Vol.32 (1), p.54-69

2011

Volltextzugriff (PDF)

Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.937-948

2009

Volltextzugriff (PDF)

An equation of state for the CH4-CO2-H2O system: II. Mixtures from 50 to 1000°C and 0 to 1000 bar

Geochimica et cosmochimica acta, 1992-07, Vol.56 (7), p.2619-2631

1992

Volltextzugriff (PDF)

Gibbs Ensemble Simulations of Vapor/Liquid Equilibrium Using the Flexible RWK2 Water Potential

The journal of physical chemistry. B, 2004-12, Vol.108 (52), p.20303-20309

2004

Volltextzugriff (PDF)

First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-02, Vol.114 (5), p.2189-2200

2010

Volltextzugriff (PDF)

A Dianionic Phosphorane Intermediate and Transition States in an Associative AN+DN Mechanism for the RibonucleaseA Hydrolysis Reaction

Journal of the American Chemical Society, 2009-03, Vol.131 (11), p.3869-3871

2009

Volltextzugriff (PDF)

The Role of the Putative Catalytic Base in the Phosphoryl Transfer Reaction in a Protein Kinase: First-Principles Calculations

Journal of the American Chemical Society, 2003-08, Vol.125 (33), p.9926-9927

2003

Volltextzugriff (PDF)

Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics

Inorganic chemistry, 2012-10, Vol.51 (20), p.10856-10869

2012

Volltextzugriff (PDF)

Structure and dynamics of the hydration shells of the Al3+ ion

The Journal of chemical physics, 2007-03, Vol.126 (10), p.104505-104505

2007

Volltextzugriff (PDF)

An equation of state for the CH4-CO2-H2O system: I. Pure systems from 0 to 1000°C and 0 to 8000 bar

Geochimica et cosmochimica acta, 1992-07, Vol.56 (7), p.2605-2617

1992

Volltextzugriff (PDF)

The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C

Geochimica et cosmochimica acta, 1984-04, Vol.48 (4), p.723-751

1984

Volltextzugriff (PDF)

Equation of state for the NaCl-H2O-CO2 system: prediction of phase equilibria and volumetric properties

Geochimica et cosmochimica acta, 1995-07, Vol.59 (14), p.2869-2882

1995

Volltextzugriff (PDF)

MODELS OF MINERAL SOLUBILITY IN CONCENTRATED BRINES WITH APPLICATION TO FIELD OBSERVATIONS

Thermodynamic Modeling of Geologic Materials, 2018, Vol.17, p.143-176

Originally published 1987, 2018

Volltextzugriff (PDF)

Correction to “Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations”

The journal of physical chemistry. B, 2010-05, Vol.114 (19), p.6763-6763

2010

Volltextzugriff (PDF)

1 – 25 von 148

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(134)
Mit Volltextzugriff
(142)

Publikationsform

Sprache

Englisch
(146)
Japanisch
(25)

Erscheinungsjahr

n.n

Thema

Science & Technology
(78)
Physical Sciences
(72)
Chemistry
(50)
Physics
(46)
Chemistry, Physical
(36)
Physics, Atomic, Molecular & Chemical
(26)
Environmental Molecular Sciences Laboratory
(18)
Technology
(15)
Geochemistry
(13)
Exact Sciences And Technology
(11)
Mathematical Models
(11)
Collisions
(9)
Electronic Structure
(9)
Geochemistry & Geophysics
(9)
Simulation
(9)
Physics, Multidisciplinary
(8)
Thermodynamics
(8)
Water
(8)
Atoms
(7)
Fluids
(7)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

Structure and dynamics of forsterite–scCO2/H2O interfaces as a function of water content

Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X‑ray Reflectivity

QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester AN + DN Associative Mechanism with an O2′ H Internal Proton Transfer

Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

Parallel implementation of γ‐point pseudopotential plane‐wave DFT with exact exchange

Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory

An equation of state for the CH4-CO2-H2O system: II. Mixtures from 50 to 1000°C and 0 to 1000 bar

Gibbs Ensemble Simulations of Vapor/Liquid Equilibrium Using the Flexible RWK2 Water Potential

First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions

A Dianionic Phosphorane Intermediate and Transition States in an Associative AN+DN Mechanism for the RibonucleaseA Hydrolysis Reaction

The Role of the Putative Catalytic Base in the Phosphoryl Transfer Reaction in a Protein Kinase: First-Principles Calculations

Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics

Structure and dynamics of the hydration shells of the Al3+ ion

An equation of state for the CH4-CO2-H2O system: I. Pure systems from 0 to 1000°C and 0 to 8000 bar

The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C

Equation of state for the NaCl-H2O-CO2 system: prediction of phase equilibria and volumetric properties

MODELS OF MINERAL SOLUBILITY IN CONCENTRATED BRINES WITH APPLICATION TO FIELD OBSERVATIONS

Correction to “Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations”

Suchergebnisse filtern