Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
Sortiert nach
Open Access
    Datensatz exportieren als...
  • BibTeX
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (24), p.5129-5143
2019
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
Physical chemistry chemical physics : PCCP, 2011-12, Vol.13 (45), p.20104-20107
2011
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1368-1379
2021
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1701-1714
2015
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Halogen Bonds: Benchmarks and Theoretical Analysis
Journal of chemical theory and computation, 2013-04, Vol.9 (4), p.1918-1931
2013
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory
Journal of computational chemistry, 2013-10, Vol.34 (27), p.2327-2344
2013
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes
Journal of chemical theory and computation, 2022-02, Vol.18 (2), p.883-898
2022
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1525-1539
2015
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.20905-20925
2016
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
A Thiourea Tether in the Second Coordination Sphere as a Binding Site for CO2 and a Proton Donor Promotes the Electrochemical Reduction of CO2 to CO Catalyzed by a Rhenium Bipyridine-Type Complex
Journal of the American Chemical Society, 2018-10, Vol.140 (39), p.12451-12456
2018
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (21), p.4614-4627
2021
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT
Israel journal of chemistry, 2020-08, Vol.60 (8-9), p.787-804
2020
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-10, Vol.125 (40), p.8987-8999
2021
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2269-2277
2013
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
“Turning Over” Definitions in Catalytic Cycles
ACS catalysis, 2012-12, Vol.2 (12), p.2787-2794
2012
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods
Journal of computational chemistry, 2017-09, Vol.38 (24), p.2063-2075
2017
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?
Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4238-4255
2020
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core–Valence Correlation, and F12 Alternatives
Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7507-7524
2020
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees
Chemphyschem, 2020-04, Vol.21 (8), p.688-696
2020
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
Journal of physical chemistry. C, 2010-12, Vol.114 (48), p.20801-20808
2010
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (21), p.4628-4638
2021
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions
Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3791-3799
2014
Volltextzugriff (PDF)
Open Access
    Datensatz exportieren als...
  • BibTeX
Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–Piperidine
The journal of physical chemistry. B, 2022-03, Vol.126 (8), p.1799-1804
2022
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
The Journal of chemical physics, 2017-10, Vol.147 (13), p.134106-134106
2017
Volltextzugriff (PDF)
    Datensatz exportieren als...
  • BibTeX
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.444-454
2016
Volltextzugriff (PDF)
1 – 25 von 34.303
Suche als RSS-Feed
Aktive Filter
SpracheKoreanisch
Suchergebnisse filtern
Filter anzeigen
Nur zeigen
Publikationsform
8 weitere anzeigen...
Weniger anzeigen...
Sprache
15 weitere anzeigen...
Weniger anzeigen...
Erscheinungsjahr
n.n
n.n
Thema
15 weitere anzeigen...
Weniger anzeigen...
Kollektion
15 weitere anzeigen...
Weniger anzeigen...
Zeitschrift / Serie
5 weitere anzeigen...
Weniger anzeigen...
Neu hinzugefügt