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Quantum Chemistry and Dynamics of Excited States: Methods and Applications

1st edition., 2021

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Extended Dynamically Weighted CASPT2: The Best of Two Worlds

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1555-1567

2020

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On the role of symmetry in XDW-CASPT2

The Journal of chemical physics, 2021-01, Vol.154 (3), p.034102-034102

2021

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Multiconfigurational Quantum Chemistry

1, 2016

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Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

The Journal of chemical physics, 2007-05, Vol.126 (19), p.194106-194106

2007

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The Matter Simulation (R)evolution

ACS central science, 2018-02, Vol.4 (2), p.144-152

2018

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Unbiased auxiliary basis sets for accurate two-electron integral approximations

The Journal of chemical physics, 2007-09, Vol.127 (11), p.114107-114107-7

2007

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Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Wiley interdisciplinary reviews. Computational molecular science, 2012-07, Vol.2 (4), p.585-603

2012

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Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

The Journal of chemical physics, 2019-04, Vol.150 (14), p.144107-144107

2019

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Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4069-4080

2012

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Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

ACS central science, 2018-05, Vol.4 (5), p.559-566

2018

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The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

Journal of the American Chemical Society, 2011-03, Vol.133 (10), p.3354-3364

2011

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Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Journal of chemical theory and computation, 2014-08, Vol.10 (8), p.3074-3084

2014

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New Relativistic ANO Basis Sets for Transition Metal Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (29), p.6575-6579

2005

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Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes

Journal of the American Chemical Society, 2020-06, Vol.142 (25), p.10942-10954

2020

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Symmetry of three-center, four-electron bonds

Chemical science (Cambridge), 2020, Vol.11 (3), p.7979-799

2020

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Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone

Journal of the American Chemical Society, 2009-05, Vol.131 (17), p.6181-6188

2009

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Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

Nature communications, 2016-10, Vol.7 (1), p.12962-12962, Article 12962

2016

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Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.126-138

2018

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The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

Chemphyschem, 2011-12, Vol.12 (17), p.3064-3076

2011

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MOLCAS-a software for multiconfigurational quantum chemistry calculations

Wiley interdisciplinary reviews. Computational molecular science, 2013-03, Vol.3 (2), p.143-149

2013

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Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method

Journal of the American Chemical Society, 2010-01, Vol.132 (2), p.706-712

2010

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Revisiting the Nonadiabatic Process in 1,2-Dioxetane

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5404-5411

2013

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Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L‑Edge X‑ray Absorption Spectra

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.477-489

2019

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Accurate ab initio density fitting for multiconfigurational self-consistent field methods

The Journal of chemical physics, 2008-07, Vol.129 (2), p.024113-024113-8

2008

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Quantum Chemistry and Dynamics of Excited States: Methods and Applications

Extended Dynamically Weighted CASPT2: The Best of Two Worlds

On the role of symmetry in XDW-CASPT2

Multiconfigurational Quantum Chemistry

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

The Matter Simulation (R)evolution

Unbiased auxiliary basis sets for accurate two-electron integral approximations

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

New Relativistic ANO Basis Sets for Transition Metal Atoms

Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes

Symmetry of three-center, four-electron bonds

Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone

Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

MOLCAS-a software for multiconfigurational quantum chemistry calculations

Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method

Revisiting the Nonadiabatic Process in 1,2-Dioxetane

Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L‑Edge X‑ray Absorption Spectra

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

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