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SpringerLink电子期刊(389)

在“SpringerLink电子期刊”中，命中：389条，耗时：小于0.01 秒

在所有数据库中总计命中：389条

1. Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes

作者： Paulo McMiller C. de Oliveira ; Juliana A. B. Silva…

关键词：BSSE corrections ; CCSD(T)/CBS ; Cooperativity ; Interaction energy ; PBE

刊名：Journal of Molecular Modeling

出版年：2017

2. Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

作者： Octav Caldararu ; Martin A. Olsson…

关键词：Ligand ; binding affinities ; Host–guest systems ; Density ; functional theory ; Dispersion corrections ; COSMO ; RS ; DLPNO–CCSD(T) ; SAMPL5

刊名：Journal of Computer-Aided Molecular Design

出版年：2017

3. Externally and internally corrected coupled cluster approaches: an overview

作者： Josef Paldus

关键词：Coupled cluster approach (CCA) ; Externally corrected CCA ; Internally corrected CCA

刊名：Journal of Mathematical Chemistry

出版年：2017

4. Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C–H bond activation

作者： Telles Cardoso Silva ; Katia Júlia de Almeida…

关键词：C–H bond activation ; Iron oxides ; Theoretical calculations ; Gas phase ; Methane

刊名：Reaction Kinetics, Mechanisms and Catalysis

出版年：2017

5. Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths

作者： Antti Siiskonen ; Arri Priimagi

关键词：Halogen bonding ; Density functional theory ; Basis set ; Benchmarking

刊名：Journal of Molecular Modeling

出版年：2017

6. Interactions between metal cations with H2 in the M+- H2 complexes: Performance of DFT and DFT-D methods

作者： SRIMANTA PAKHIRA ; TANAY DEBNATH ; KAUSHIK SEN ; ABHIJIT K DAS

关键词：Interaction ; metal cation–dihydrogen complexes ; well depth ; binding energy ; PECs ; energy components ; DHDF ; CCSD(T) ; SAPT ; NBO.

刊名：Journal of Chemical Sciences

出版年：2016

7. Rotational excitation of AlCl induced by its collision with helium: cross sections and collisional rate coefficients

作者： Mama Pamboundom ; Théophile Tchakoua ; Mama Nsangou

关键词：Potential energy surface ; Inelastic rotational collision ; Cross sections ; Collisional rate coefficients ; Close coupling ; ccsd(t)/aVQZ

刊名：Astrophysics and Space Science

出版年：2016

8. Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study

作者： Saumya Gurtu ; Sandhya Rai ; Masahiro Ehara…

关键词：CO oxidation ; Gold nanocluster ; Heterogeneous catalysis ; Reaction kinetics ; Reaction mechanism

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

9. Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction

作者： Marika Savarese ; Éric Brémond ; Carlo Adamo

关键词：Lithium–benzene ; DFT ; Weak interactions

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

10. Investigation on the chemical active sites of copper nanoclusters as nanocatalyst for the adsorption of acetylene: calibration of DFT method and basis set

作者： Davood Farmanzadeh ; Tahereh Abdollahi

关键词：Copper nanocluster ; DFT calibration ; Chemical reactivity ; Acetylene adsorption

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

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