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Wiley电子期刊(1)	NATURE电子期刊(2)	ACS电子期刊(114)
SpringerLink电子期刊(53)	Elsevier电子期刊(160)

在“SpringerLink电子期刊”中，命中：53条，耗时：小于0.01 秒

在所有数据库中总计命中：330条

1. [Cu(H₂O)_n]²⁺ (n = 1–6) complexes in solution phase: a DFT hierarchical study

作者： Emir A. Galván-García ; Esther Agacino-Valdés…

关键词：Cu2+–water complexes ; Cu2+ hydration ; DFT solvent effects ; Transition metal in water

刊名：Theoretical Chemistry Accounts

出版年：2017

2. Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene molecule

作者： Geh Wilson Ejuh ; Samuel Nouemo ; F. Tchangnwa Nya…

关键词：Hyperpolarizability ; Optoelectronics ; Electric susceptibility ; Refractive index ; Photonic ; Thermodynamics properties

刊名：Journal of the Iranian Chemical Society

出版年：2016

3. Investigation of agostic interaction through NBO analysis and its impact on β-hydride elimination and dehydrogenation: a DFT approach

作者： Tanay Debnath ; Tamalika Ash ; Tahamida Banu…

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

出版年：2016

4. Theoretical studies on the stability of the salts formed by DTDO with HNO 3 and HN(NO 2 ) 2

作者： XUELI ZHANG ; JUNQING YANG ; XUEDONG GONG

关键词：Salts ; conformations ; stability ; density functional theory ; energetic materials.

刊名：Journal of Chemical Sciences

出版年：2015

5. Substituent effects on the absorption and vibrational spectra of some 2-hydroxy Schiff bases: DFT/TDDFT, natural bond orbital and experimental study

作者： S. A. Elroby ; S. Aboud ; S. G. Aziz ; R. Hilal

关键词：electronic spectra ; vibrational spectra ; DFT/TDDFT ; solvent and substituent effects ; NBO analysis ; 2 ; hydroxy Schiff bases

刊名：Journal of Structural Chemistry

出版年：2015

6. On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane

作者： Wiktor Zierkiewicz ; Dariusz C. Bieńko ; Danuta Michalska…

关键词：Halogen bond ; Carbonyl bases ; DFT ; MP2 ; CCSD(T)

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

出版年：2015

7. Dual fluorescence of 4-(dimethylamino)-pyridine: a comparative linear response TDDFT versus state-specific CASSCF study including solvent with the PCM model

作者： José M. López-de-Luzuriaga ; Elena Manso ; Miguel Monge…

关键词：4 ; Dimethylaminopyridine ; Dual fluorescence ; TDDFT ; CASSCF ; PCM

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

出版年：2015

8. Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations

作者：Xueli Zhang (1)
Junqing Yang (1)
Xuedong Gong (1)

关键词：6 ; Nitraminotetrazine derivatives ; Cation ; Intramolecular interactions ; Stability ; Density functional calculations

刊名：Journal of Molecular Modeling

出版年：2014

9. Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X?=?F, Cl, Br, and I)

作者：Hossein Tavakol (1)
Akram Mollaei-Renani (1)

关键词：Nobel gas ; Theoretical ; Stability ; Xenon ; Isodesmic reaction

刊名：Structural Chemistry

出版年：2014

10. ClogPalk: a method for predicting alkane/water partition coefficient

作者：Peter W. Kenny (1)
Carlos A. Montanari (1)
Igor M. Prokopczyk (1)

关键词：Alkane/water ; ClogPalk ; Ligand efficiency ; Lipophilicity ; logP ; logPalk ; Molecular surface area ; Partition coefficient ; SMARTS ; Solvation

刊名：Journal of Computer-Aided Molecular Design

出版年：2013

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