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Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.10-18

2011

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Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3027-3034

2011

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Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)

Science (American Association for the Advancement of Science), 2015-02, Vol.347 (6222), p.643-646

2015

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Efficient Diffuse Basis Sets for Density Functional Theory

Journal of chemical theory and computation, 2010-03, Vol.6 (3), p.597-601

2010

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What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?

The Journal of chemical physics, 2012-08, Vol.137 (6), p.064110-064110

2012

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Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

Journal of chemical theory and computation, 2009-05, Vol.5 (5), p.1197-1202

2009

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Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (23), p.10885-10907

2011

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Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

The journal of physical chemistry letters, 2012-01, Vol.3 (2), p.264-271

2012

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Mechanism of the Reaction Catalyzed by dl-2-Haloacid Dehalogenase As Determined from Kinetic Isotope Effects

Biochemistry (Easton), 2006-05, Vol.45 (19), p.6012-6017

2006

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Phase Space Prediction of Product Branching Ratios: Canonical Competitive Nonstatistical Model

Journal of the American Chemical Society, 2009-11, Vol.131 (43), p.15754-15760

2009

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Pressure-Dependent Competition among Reaction Pathways from First- and Second‑O2 Additions in the Low-Temperature Oxidation of Tetrahydrofuran

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-08, Vol.120 (33), p.6582-6595

2016

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Proton Abstraction from DME n ... X + by OH - , O - 2 , and XO - 2 , for X=Li, Na, and K: Implications for Li-O 2 Batteries

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (23), p.4942-4947

2019

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Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Physical chemistry chemical physics : PCCP, 2012-03, Vol.14 (12), p.4204-4216

2012

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Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon‑2 of 2‑Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-11, Vol.116 (43), p.10480-10487

2012

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Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon‑1 in n‑Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (50), p.12206-12213

2012

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Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal

The Journal of chemical physics, 2012-01, Vol.136 (3), p.034306-034306-10

2012

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Pressure-Dependent Competition among Reaction Pathways from First- and Second-O 2 Additions in the Low-Temperature Oxidation of Tetrahydrofuran

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-08, Vol.120 (33), p.6582-6595

2016

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Products of Criegee intermediate reactions with NO2: experimental measurements and tropospheric implications

Faraday discussions, 2017-08, Vol.2, p.313-33

2017

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Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

The journal of physical chemistry letters, 2012-01, Vol.3 (2)

2012

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Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal

The Journal of chemical physics, 2012-09, Vol.137 (10), p.104314-104314

2012

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Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal

The Journal of chemical physics, 2012-09, Vol.137 (10)

2012

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Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

Journal of chemical theory and computation, 2009-12, Vol.5 (12), p.3330-3330

2009

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Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicityElectronic supplementary information (ESI) available: Structures of the reactant, product, and transition state and modified MM3 parameters. See DOI: 10.1039/c2cp23692c

2012-02

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Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (12)

2012

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Proton Abstraction from DME n... X+ by OH-, O-2 , and XO-2, for X=Li, Na, and K: Implications for Li-O2 Batteries

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-05

2019

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Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)

Efficient Diffuse Basis Sets for Density Functional Theory

What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

Mechanism of the Reaction Catalyzed by dl-2-Haloacid Dehalogenase As Determined from Kinetic Isotope Effects

Phase Space Prediction of Product Branching Ratios: Canonical Competitive Nonstatistical Model

Pressure-Dependent Competition among Reaction Pathways from First- and Second‑O2 Additions in the Low-Temperature Oxidation of Tetrahydrofuran

Proton Abstraction from DME n ... X + by OH - , O - 2 , and XO - 2 , for X=Li, Na, and K: Implications for Li-O 2 Batteries

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon‑2 of 2‑Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon‑1 in n‑Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal

Pressure-Dependent Competition among Reaction Pathways from First- and Second-O 2 Additions in the Low-Temperature Oxidation of Tetrahydrofuran

Products of Criegee intermediate reactions with NO2: experimental measurements and tropospheric implications

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal

Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Proton Abstraction from DME n... X+ by OH-, O-2 , and XO-2, for X=Li, Na, and K: Implications for Li-O2 Batteries

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