Cargando…

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions

Detalles Bibliográficos
Autores principales:	Hujo, Waldemar, Grimme, Stefan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BioMed Central 2012
Materias:	Poster Presentation
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3341294/ http://dx.doi.org/10.1186/1758-2946-4-S1-P56

Ejemplares similares

The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’
por: Hansen, Andreas, et al.
Publicado: (2014)

Latest developments and applications of double-hybrid density functionals
por: Schwabe, Tobias, et al.
Publicado: (2008)

Metallurgical thermochemistry
por: Kubaschewski, O, et al.
Publicado: (1967)

Computational thermochemistry : prediction and estimation of molecular thermodynamics /
Publicado: (1998)

A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones
por: Deraet, Xavier, et al.
Publicado: (2019)

Alkaloids and Selected Topics in Their Thermochemistry
por: Ponikvar-Svet, Maja, et al.
Publicado: (2021)

Thermochemistry of per‐ and polyfluoroalkyl substances
por: Melin, Timothé R. L., et al.
Publicado: (2022)

Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts
por: Steinmetz, Marc, et al.
Publicado: (2013)

Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction
por: Doser, Bernd, et al.
Publicado: (2012)

Thermochemistry of Microhydration of Sodiated and Potassiated Monosaccharides
por: Wincel, Henryk
Publicado: (2011)

Thermochemistry for steelmaking: thermodynamic and transport properties
por: Elliott, John F, et al.
Publicado: (1963)

Dispersion of the corrected QT interval in acute carbon monoxide poisoning
por: Yelken, B, et al.
Publicado: (2005)

Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory
por: Ferretti, Alfonso, et al.
Publicado: (2023)

Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory
por: Herres-Pawlis, S, et al.
Publicado: (2011)

Thermochemistry, Tautomerism, and Thermal Stability of 5,7-Dinitrobenzotriazoles
por: Melnikov, Igor N., et al.
Publicado: (2023)

Challenges and opportunities for engineering thermochemistry in carbon-neutralization technologies
por: Xu, Guangwen, et al.
Publicado: (2022)

Phase analysis and mechanical dispersion perform equally in the detection of myocardial scar on cine magnetic resonance imaging
por: Maret, Eva, et al.
Publicado: (2011)

Preparation, Structural Characterization, and Thermochemistry of an Isolable 4-Arylphenoxyl Radical
por: Porter, Thomas R., et al.
Publicado: (2014)

Variability in film reader estimates of breast density in the PERFORMS scheme
por: Darker, IT, et al.
Publicado: (2010)

The influence of hashed fingerprints density on the machine learning methods performance
por: Smusz, Sabina, et al.
Publicado: (2013)

Classifying functional and non-functional model neurons using the theory of rough sets
por: Smolinski, Tomasz G, et al.
Publicado: (2010)

Chitosan Functionalization: Covalent and Non-Covalent Interactions and Their Characterization
por: Nicolle, Laura, et al.
Publicado: (2021)

Non-covalent interactions in quantum chemistry and physics: theory and applications
por: Roza, Alberto Otero de la, et al.
Publicado: (2017)

Correction to: Covalent and Non-covalent Functionalized Nanomaterials for Environmental Restoration
por: Zhang, Shizhong, et al.
Publicado: (2022)

Gas-Phase Hydration Thermochemistry of Sodiated and Potassiated Nucleic Acid Bases
por: Wincel, Henryk
Publicado: (2012)

Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Investigation
por: Wong, Bryan M., et al.
Publicado: (2011)

Proceedings of the NATO Advanced Study Institute on Structure/Reactivity and Thermochemistry of Ions
por: Ausloos, Pierre, et al.
Publicado: (1987)

Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives
por: Abdel-Rahman, Mohamed A., et al.
Publicado: (2019)

Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry
por: O'Connor, Gerard D., et al.
Publicado: (2017)

The Influence of Substituents in Phosphazene Catalyst-Flame Retardant on the Thermochemistry of Benzoxazine Curing
por: Bornosuz, Natalia V., et al.
Publicado: (2021)

Thermochemistry of Sulfur-Based Vulcanization and of Devulcanized and Recycled Natural Rubber Compounds
por: Cataldo, Franco
Publicado: (2023)

Ab Initio Thermochemistry of Highly Flexible Molecules for Thermal Decomposition Analysis
por: Kwon, Hyunguk, et al.
Publicado: (2023)

Tracking down worldwide Puccinia psidii dispersal
por: Graca, Rodrigo Neves, et al.
Publicado: (2011)

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations
por: van de Streek, Jacco, et al.
Publicado: (2010)

Global network community and non-uniform cell density in the macaque brain
por: Shimono, Masanori
Publicado: (2014)

Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons
por: Li, Hanwei, et al.
Publicado: (2021)

Measures of statistical dispersion based on Entropy and Fisher information
por: Kostal, Lubomir, et al.
Publicado: (2011)

Mechanisms and Thermochemistry of Reactions of SiO and Si(2)O(2) with OH and H(2)O
por: Andersson, Stefan
Publicado: (2023)

QT dispersion and cardiac involvement in patients with juvenile idiopathic arthritis
por: Koca, Bulent, et al.
Publicado: (2011)

PReS-FINAL-2227: QT and JT dispersion in children with FMF
por: Fidanci, K, et al.
Publicado: (2013)

Cannot write session to /tmp/vufind_sessions/sess_0i7r4fcivangdm4fk406phrhuc