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...

The Grignard Reaction – Unraveling a Chemical Puzzle

Journal of the American Chemical Society, 2020-02, Vol.142 (6), p.2984-2994

2020

Volltextzugriff (PDF)

Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4873-4884

2019

Volltextzugriff (PDF)

Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime

Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5180-5191

2018

Volltextzugriff (PDF)

Generalized Many-Body Expanded Full Configuration Interaction Theory

The journal of physical chemistry letters, 2019-12, Vol.10 (24), p.7910-7915

2019

Volltextzugriff (PDF)

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1044-1056

2017

Volltextzugriff (PDF)

Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest

Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5360-5371

2018

Volltextzugriff (PDF)

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6819-6831

2021

Volltextzugriff (PDF)

Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit

The journal of physical chemistry letters, 2017-09, Vol.8 (18), p.4633-4639

2017

Volltextzugriff (PDF)

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

The Journal of chemical physics, 2011-08, Vol.135 (8), p.084114-084114-7

2011

Volltextzugriff (PDF)

The Ground State Electronic Energy of Benzene

The journal of physical chemistry letters, 2020-10, Vol.11 (20), p.8922-8929

2020

Volltextzugriff (PDF)

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

The Journal of chemical physics, 2021-04, Vol.154 (16), p.164110-164110

2021

Volltextzugriff (PDF)

Cholesky Decomposition in Spin-Free Dirac–Coulomb Coupled-Cluster Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (38), p.8292-8303

2024

Volltextzugriff (PDF)

Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4284-4295

2016

Volltextzugriff (PDF)

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4663-4675

2024

Volltextzugriff (PDF)

Adaptive resolution force probe simulations: Coarse graining in the ideal gas approximation

The Journal of chemical physics, 2024-10, Vol.161 (15)

2024

Volltextzugriff (PDF)

Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-08, Vol.128 (32), p.6806-6818

2024

Volltextzugriff (PDF)

NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

The Journal of chemical physics, 2021-08, Vol.155 (7), p.074105-074105

2021

Volltextzugriff (PDF)

Ground and excited state first-order properties in many-body expanded full configuration interaction theory

The Journal of chemical physics, 2020-10, Vol.153 (15), p.154107-154107

2020

Volltextzugriff (PDF)

Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set

The journal of physical chemistry letters, 2024-10, Vol.15 (39), p.9881-9887

2024

Volltextzugriff (PDF)

Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules

Journal of chemical theory and computation, 2024-01, Vol.20 (2), p.787-798

2024

Volltextzugriff (PDF)

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164107-164107

2014

Volltextzugriff (PDF)

A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals

Molecular physics, 2021-11, Vol.119 (21-22)

2021

Volltextzugriff (PDF)

Force probe simulations using an adaptive resolution scheme

Journal of physics. Condensed matter, 2021-04, Vol.33 (19), p.194005

2021

Volltextzugriff (PDF)

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

The Journal of chemical physics, 2019-07, Vol.151 (1), p.014110-014110

2019

Volltextzugriff (PDF)

An orbital-invariant internally contracted multireference coupled cluster approach

The Journal of chemical physics, 2011-03, Vol.134 (11), p.114102-114102-15

2011

Volltextzugriff (PDF)

1 – 25 von 466

Suche als RSS-Feed

Aktive Filter

ThemaClusters

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(447)
Mit Volltextzugriff
(455)

Publikationsform

Sprache

Englisch
(437)
Deutsch
(13)
Japanisch
(4)

Erscheinungsjahr

n.n

Thema

Science & Technology
(312)
Physical Sciences
(302)
Chemistry
(289)
Physics
(266)
Chemistry, Physical
(246)
Physics, Atomic, Molecular & Chemical
(244)
Exact Sciences And Technology
(47)
Atomic And Molecular Physics
(40)
Electronic Structure Of Atoms, Molecules And Their Ions: Theory
(33)
Chemistry, Multidisciplinary
(30)
Technology
(27)
Mathematical Analysis
(26)
Electron Correlation Calculations For Atoms And Molecules
(24)
Quantum Chemistry
(21)
Spectroscopy
(20)
Quantum-Chemical Calculations
(17)
Rotational Spectroscopy
(15)
Organic Chemistry
(14)
Hyperfine Structure
(13)
Materials Science
(11)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(5)

Menü

Weitere Dienste

Einstellungen

The Grignard Reaction – Unraveling a Chemical Puzzle

Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime

Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime

Generalized Many-Body Expanded Full Configuration Interaction Theory

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

The Ground State Electronic Energy of Benzene

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Cholesky Decomposition in Spin-Free Dirac–Coulomb Coupled-Cluster Calculations

Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces

Adaptive resolution force probe simulations: Coarse graining in the ideal gas approximation

Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction

NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

Ground and excited state first-order properties in many-body expanded full configuration interaction theory

Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set

Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals

Force probe simulations using an adaptive resolution scheme

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

An orbital-invariant internally contracted multireference coupled cluster approach

Aktive Filter

Suchergebnisse filtern