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...

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (8), p.1663-1669

Crittenden, Deborah L

2009

Volltextzugriff (PDF)

Hydrogen Delocalization in an Asymmetric Biomolecule: The Curious Case of Alpha-Fenchol

Molecules (Basel, Switzerland), 2021-12, Vol.27 (1), p.101

2021

Volltextzugriff (PDF)

A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (44), p.2755-2763

Crittenden, Deborah L

2022

Volltextzugriff (PDF)

Multifunctional and Stable Monolayers on Carbon: A Simple and Reliable Method for Backfilling Sparse Layers Grafted from Protected Aryldiazonium Ions

Langmuir, 2016-03, Vol.32 (11), p.2626-2637

2016

Volltextzugriff (PDF)

Optical Detection of CoV-SARS‑2 Viral Proteins to Sub-Picomolar Concentrations

ACS omega, 2021-03, Vol.6 (9), p.6404-6413

2021

Volltextzugriff (PDF)

CASSCF-based explicit ligand field models clarify the ground state electronic structures of transition metal phthalocyanines (MPc; M = Mn, Fe, Co, Ni, Cu, Zn)

Canadian journal of chemistry, 2016-12, Vol.94 (12), p.1163-1168

2016

Volltextzugriff (PDF)

Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

The Journal of chemical physics, 2015-11, Vol.143 (19), p.194302-194302

2015

Volltextzugriff (PDF)

On the separability of large-amplitude motions in anharmonic frequency calculations

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (36), p.2588-261

2020

Volltextzugriff (PDF)

Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

The Journal of chemical physics, 2016-08, Vol.145 (6)

2016

Volltextzugriff (PDF)

Correction: Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (30), p.20717-20717

2024

Volltextzugriff (PDF)

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

Computer physics communications, 2016-06, Vol.203, p.290-297

2016

Volltextzugriff (PDF)

Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (14), p.9952-9957

2023

Volltextzugriff (PDF)

Acid‐Base Chemistry Provides a Simple and Cost‐Effective Route to New Redox‐Active Ionic Liquids

Chemistry, an Asian journal, 2023-03, Vol.18 (5), p.e202201296-n/a

2023

Volltextzugriff (PDF)

The PyPES library of high quality semi-global potential energy surfaces

Journal of computational chemistry, 2015-11, Vol.36 (29), p.2200-2207

2015

Volltextzugriff (PDF)

Redox Behaviour and Redox Potentials of Dyes in Aqueous Buffers and Protic Ionic Liquids

Chemistry : a European journal, 2024-08, Vol.30 (48), p.e202400573-n/a

2024

Volltextzugriff (PDF)

Are “Bright-State” Models Appropriate for Analyzing Fermi-Coupled Bands in Molecular Vibrational Spectra?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-02, Vol.125 (6), p.1355-1358

2021

Volltextzugriff (PDF)

New atoms-in-molecules dispersion models for use in ab initio derived force fields

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094118-094118

2021

Volltextzugriff (PDF)

Ab Initio Calculation of Total X‑ray Scattering from Molecules

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2836-2846

2019

Volltextzugriff (PDF)

A Hierarchy of Static Correlation Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-05, Vol.117 (18), p.3852-3860

Crittenden, Deborah L

2013

Volltextzugriff (PDF)

Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (52), p.13107-13112

2015

Volltextzugriff (PDF)

Structures and Spectra of Halide Hydrate Clusters in the Solid State: A Link between the Gas Phase and Solution State

ChemPlusChem (Weinheim, Germany), 2022-02, Vol.87 (2), p.e202100535-n/a

2022

Volltextzugriff (PDF)

A family of intracules, a conjecture and the electron correlation problem

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (1), p.15-25

2006

Volltextzugriff (PDF)

Experimental Validation of a Computational Screening Approach to Predict Redox Potentials for a Diverse Variety of Redox-Active Organic Molecules

Journal of physical chemistry. C, 2020-11, Vol.124 (44), p.24105-24114

2020

Volltextzugriff (PDF)

Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4]4− and {[Cl(H2O)]−}

ChemPlusChem (Weinheim, Germany), 2021-09, Vol.86 (9), p.1297-1306

2021

Volltextzugriff (PDF)

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

The Journal of chemical physics, 2018-02, Vol.148 (8), p.084102-084102

2018

Volltextzugriff (PDF)

1 – 25 von 79

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(70)
Mit Volltextzugriff
(74)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(53)
Physical Sciences
(50)
Chemistry
(49)
Chemistry, Physical
(32)
Physics
(32)
Physics, Atomic, Molecular & Chemical
(29)
Chemistry, Multidisciplinary
(14)
Technology
(7)
Algorithms
(6)
Life Sciences & Biomedicine
(6)
Archives
(5)
Atomic And Molecular Physics
(5)
Clusters
(5)
Correspondence
(5)
Coupling
(5)
Exact Sciences And Technology
(5)
History
(5)
Mathematical Models
(5)
Models, Molecular
(5)
Politics And Government
(5)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

Hydrogen Delocalization in an Asymmetric Biomolecule: The Curious Case of Alpha-Fenchol

A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings

Multifunctional and Stable Monolayers on Carbon: A Simple and Reliable Method for Backfilling Sparse Layers Grafted from Protected Aryldiazonium Ions

Optical Detection of CoV-SARS‑2 Viral Proteins to Sub-Picomolar Concentrations

CASSCF-based explicit ligand field models clarify the ground state electronic structures of transition metal phthalocyanines (MPc; M = Mn, Fe, Co, Ni, Cu, Zn)

Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

On the separability of large-amplitude motions in anharmonic frequency calculations

Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

Correction: Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

Acid‐Base Chemistry Provides a Simple and Cost‐Effective Route to New Redox‐Active Ionic Liquids

The PyPES library of high quality semi-global potential energy surfaces

Redox Behaviour and Redox Potentials of Dyes in Aqueous Buffers and Protic Ionic Liquids

Are “Bright-State” Models Appropriate for Analyzing Fermi-Coupled Bands in Molecular Vibrational Spectra?

New atoms-in-molecules dispersion models for use in ab initio derived force fields

Ab Initio Calculation of Total X‑ray Scattering from Molecules

A Hierarchy of Static Correlation Models

Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models

Structures and Spectra of Halide Hydrate Clusters in the Solid State: A Link between the Gas Phase and Solution State

A family of intracules, a conjecture and the electron correlation problem

Experimental Validation of a Computational Screening Approach to Predict Redox Potentials for a Diverse Variety of Redox-Active Organic Molecules

Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4]4− and {[Cl(H2O)]−}

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

Suchergebnisse filtern