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Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics

Journal of the American Chemical Society, 2019-12, Vol.141 (51), p.20470-20479

2019

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Real‐time time‐dependent electronic structure theory

Wiley interdisciplinary reviews. Computational molecular science, 2018-01, Vol.8 (1), p.e1341-n/a

2018

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An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

The Journal of chemical physics, 2016-06, Vol.144 (23), p.234102-234102

2016

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Formation of an unusual glutamine tautomer in a blue light using flavin photocycle characterizes the light-adapted state

Proceedings of the National Academy of Sciences - PNAS, 2020-10, Vol.117 (43), p.26626-26632

2020

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Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study

The journal of physical chemistry. B, 2019-01, Vol.123 (2), p.439-447

2019

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Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor

Journal of the American Chemical Society, 2018-11, Vol.140 (45), p.15241-15251

2018

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Current development of noncollinear electronic structure theory

International journal of quantum chemistry, 2018-01, Vol.118 (1), p.n/a

2018

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Nonequilibrium Dynamics of Proton-Coupled Electron Transfer in Proton Wires: Concerted but Asynchronous Mechanisms

ACS central science, 2020-09, Vol.6 (9), p.1594-1601

2020

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Stability of the complex generalized Hartree-Fock equations

The Journal of chemical physics, 2015-04, Vol.142 (15), p.154109-154109

2015

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Enhancing the electron pair approximation with measurements on trapped-ion quantum computers

npj quantum information, 2024-08, Vol.10 (1), p.76-9, Article 76

2024

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Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K‑edge X‑ray Absorption Spectroscopy

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4146-4153

2015

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Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2591-2603

2017

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Real time propagation of the exact two component time-dependent density functional theory

The Journal of chemical physics, 2016-09, Vol.145 (10), p.104107-104107

2016

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Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3711-3718

2016

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Reinforcement Learning Configuration Interaction

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5482-5491

2021

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Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers

Proceedings of the National Academy of Sciences - PNAS, 2022-09, Vol.119 (38), p.e2203533119-e2203533119

2022

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Exploring Potential Energy Surfaces Using Reinforcement Machine Learning

Journal of chemical information and modeling, 2022-07, Vol.62 (13), p.3169-3179

2022

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Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164116-164116

2014

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The Chronus Quantum software package

Wiley interdisciplinary reviews. Computational molecular science, 2020-03, Vol.10 (2), p.e1436-n/a

2020

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Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator

Journal of chemical theory and computation, 2016-11, Vol.12 (11), p.5333-5338

2016

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Viewpoints on the 2016 Theory and Applications of Computational Chemistry Conference

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-11, Vol.120 (43), p.8485-8487

2016

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Determination of the SmO+ bond energy by threshold photodissociation of the cryogenically cooled ion

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174303-174303

2021

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Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays

Journal of the American Chemical Society, 2018-11, Vol.140 (45), p.15450-15460

2018

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Proton-Coupled Electron Transfer Drives Long-Range Proton Translocation in Bioinspired Systems

Journal of the American Chemical Society, 2019-09, Vol.141 (36), p.14057-14061

2019

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Role of Intact Hydrogen-Bond Networks in Multiproton-Coupled Electron Transfer

Journal of the American Chemical Society, 2020-12, Vol.142 (52), p.21842-21851

2020

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Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics

Real‐time time‐dependent electronic structure theory

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Formation of an unusual glutamine tautomer in a blue light using flavin photocycle characterizes the light-adapted state

Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study

Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor

Current development of noncollinear electronic structure theory

Nonequilibrium Dynamics of Proton-Coupled Electron Transfer in Proton Wires: Concerted but Asynchronous Mechanisms

Stability of the complex generalized Hartree-Fock equations

Enhancing the electron pair approximation with measurements on trapped-ion quantum computers

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K‑edge X‑ray Absorption Spectroscopy

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

Real time propagation of the exact two component time-dependent density functional theory

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures

Reinforcement Learning Configuration Interaction

Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers

Exploring Potential Energy Surfaces Using Reinforcement Machine Learning

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

The Chronus Quantum software package

Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator

Viewpoints on the 2016 Theory and Applications of Computational Chemistry Conference

Determination of the SmO+ bond energy by threshold photodissociation of the cryogenically cooled ion

Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays

Proton-Coupled Electron Transfer Drives Long-Range Proton Translocation in Bioinspired Systems

Role of Intact Hydrogen-Bond Networks in Multiproton-Coupled Electron Transfer

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