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...

Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

Journal of computational chemistry, 2013-05, Vol.34 (12), p.987-1004

2013

Volltextzugriff (PDF)

Deposition products predicted from conceptual DFT: The hydrolysis reactions of MoF6, WF6, and UF6

The Journal of chemical physics, 2023-11, Vol.159 (18)

2023

Volltextzugriff (PDF)

Extrapolating potential energy surfaces by scaling electron correlation:Isomerization of bicyclobutane to butadiene

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154116-154116-12

2008

Volltextzugriff (PDF)

The Lowest-Energy Isomer of C2Si2H4 Is a Bridged Ring: Reinterpretation of the Spectroscopic Data Based on DFT and Coupled-Cluster Calculations

Inorganics, 2019-04, Vol.7 (4), p.51

2019

Volltextzugriff (PDF)

Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules

The Journal of chemical physics, 2018-04, Vol.148 (16), p.164102-164102

2018

Volltextzugriff (PDF)

Single-reference coupled cluster theory for multi-reference problems

The Journal of chemical physics, 2017-11, Vol.147 (18), p.184101-184101

2017

Volltextzugriff (PDF)

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (16), p.9634-9647

2022

Volltextzugriff (PDF)

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (19), p.5786-5799

2009

Volltextzugriff (PDF)

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1647-1666

2011

Volltextzugriff (PDF)

Remarkable Prospect for Quantum-Dot-Coupled Tin Qubits in Silicon

PRX quantum, 2022-11, Vol.3 (4), p.040320, Article 040320

2022

Volltextzugriff (PDF)

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

The Journal of chemical physics, 2016-07, Vol.145 (2), p.024312-024312

2016

Volltextzugriff (PDF)

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

The Journal of chemical physics, 2018-05, Vol.148 (17), p.174309-174309

2018

Volltextzugriff (PDF)

Valence and charge-transfer optical properties for some Si n C m (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

The Journal of chemical physics, 2018-05, Vol.148 (17), p.174309

2018

Volltextzugriff (PDF)

Reactions between cold methyl halide molecules and alkali-metal atoms

The Journal of chemical physics, 2014-01, Vol.140 (1), p.014303-014303

2014

Volltextzugriff (PDF)

Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

International journal of chemical kinetics, 2012-03, Vol.44 (3), p.179-193

2012

Volltextzugriff (PDF)

Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence

Physical review. B, 2018-03, Vol.97 (11), Article 115108

2018

Volltextzugriff (PDF)

Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

Chemical physics, 2012-05, Vol.399, p.94-110

2012

Volltextzugriff (PDF)

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

AIP Conference Proceedings, 2015, Vol.1642 (1), p.175

2015

Volltextzugriff (PDF)

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects

The Journal of chemical physics, 2008-01, Vol.128 (4), p.044108-044108

2008

Volltextzugriff (PDF)

Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics

Journal of molecular spectroscopy, 2016-12, Vol.330, p.43-56

2016

Volltextzugriff (PDF)

Recent developments in the general atomic and molecular electronic structure system

The Journal of chemical physics, 2020-04, Vol.152 (15), p.154102-154102

2020

Volltextzugriff (PDF)

Relativistic coupled-cluster simulation of the kinetics of the hydrolysis of uranium hexafluoride

Molecular physics, 2024-07

2024

Volltextzugriff (PDF)

Extrapolating Potential Energy Surfaces by Scaling Electron Correlation: Isomerization of Bicyclobutane to Butadiene

Nuclei and Mesoscopic Physics (AIP Conference Proceedings Volume 995), 2008, Vol.995, p.62-71

2008

Volltextzugriff (PDF)

Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water

Computational and theoretical chemistry, 2014-07, Vol.1040-1041, p.20-34

2014

Volltextzugriff (PDF)

Benchmark comparison of dual-basis double-hybrid density functional theory and a neural-network-optimized method for intermolecular interactions

Journal of molecular spectroscopy, 2021-02, Vol.376, p.111406, Article 111406

2021

Volltextzugriff (PDF)

1 – 25 von 50

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(49)
Mit Volltextzugriff
(45)

Publikationsform

Sprache

Englisch
(49)
Japanisch
(6)

Erscheinungsjahr

n.n

Thema

Science & Technology
(42)
Physical Sciences
(26)
Physics
(22)
Chemistry
(19)
Chemistry, Physical
(17)
Physics, Atomic, Molecular & Chemical
(17)
Life Sciences & Biomedicine
(14)
Humans
(7)
Animals
(5)
Density Functional Theory
(5)
Technology
(5)
Cell Biology
(4)
Clusters
(4)
Environmental Sciences
(4)
Environmental Sciences & Ecology
(4)
Perturbation Theory
(4)
Physics, Applied
(4)
Canada
(3)
Female
(3)
Inorganic, Organic, Physical And Analytical Chemistry
(3)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

Deposition products predicted from conceptual DFT: The hydrolysis reactions of MoF6, WF6, and UF6

Extrapolating potential energy surfaces by scaling electron correlation:Isomerization of bicyclobutane to butadiene

The Lowest-Energy Isomer of C2Si2H4 Is a Bridged Ring: Reinterpretation of the Spectroscopic Data Based on DFT and Coupled-Cluster Calculations

Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules

Single-reference coupled cluster theory for multi-reference problems

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies

Remarkable Prospect for Quantum-Dot-Coupled Tin Qubits in Silicon

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Valence and charge-transfer optical properties for some Si n C m (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Reactions between cold methyl halide molecules and alkali-metal atoms

Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence

Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects

Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics

Recent developments in the general atomic and molecular electronic structure system

Relativistic coupled-cluster simulation of the kinetics of the hydrolysis of uranium hexafluoride

Extrapolating Potential Energy Surfaces by Scaling Electron Correlation: Isomerization of Bicyclobutane to Butadiene

Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water

Benchmark comparison of dual-basis double-hybrid density functional theory and a neural-network-optimized method for intermolecular interactions

Suchergebnisse filtern