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知网期刊论文(880)
在“
SpringerLink电子期刊
”中,
命中:
178
条,耗时:0.0419705 秒
在所有数据库中总计命中:
2,625
条
1.
[Cu(H
2
O)
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.
How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a
DFT
/PCM study
作者:
Todor Dudev
;
Lyudmila Doudeva
关键词:
Asparagine
;
Aspartic acid
;
DFT
calculations
;
Glutamic acid
;
Glutamine
;
PCM computations
刊名:Journal of Molecular Modeling
出版年:2017
3.
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
4.
Nile blue and Nile red optical properties predicted by TD-
DFT
and CASPT2 methods: static and dynamic
solvent
effects
作者:
Marco Marazzi
;
Hugo Gattuso
;
Antonio Monari
关键词:
Excited states
;
Solvent
effects
;
Absorption
;
Emission
;
TD
;
DFT
;
CASPT2
;
Fluorescent dyes
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
5.
The theoretical investigation of
solvent
effects
on the relative stability and 15N NMR shielding of antidepressant heterocyclic drug
作者:
Arezoo Tahan
;
Mahya Khojandi
;
Ali Akbar Salari
关键词:
heterocyclic drug
;
mirtazapine
;
PCM model
;
NMR tensors
;
NBO analysis
刊名:Russian Journal of Physical Chemistry A, Focus on Chemistry
出版年:2016
6.
Application of
DFT
and MP2 calculations on structural and water-assisted proton transfer in 3-amino-4-nitrofurazan
作者:
Alireza Salimi Beni
;
Maryam Zarandi
关键词:3 ;
amino
4 ;
nitrofurazan
;
tautomerism
;
solvent
effect
;
transition state
;
DFT
;
MP2
刊名:Russian Journal of Physical Chemistry A, Focus on Chemistry
出版年:2016
7.
Stability constants of Cu(II)-piroxicam complexes in solution: a
DFT
study
作者:
Lydia G. Ledesma-Olvera
;
Esther Agacino-Valdés…
关键词:
Cu(II)
;
piroxicam
;
Theoretical stability constants
;
Solvent
effects
;
Anti
;
inflammatory
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
8.
On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a
DFT
study
作者:
Marcos Becerra
;
Misael Real-Enriquez…
关键词:
Classical Lewis adducts
;
Frustrated Lewis pairs
;
Electronic
effects
;
Steric
effects
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
9.
Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit
solvent
作者:
Michal Malček
;
Lukáš Bučinský
;
Zuzana Barbieriková…
关键词:26 ;
Dichlorophenolindophenolate
;
Electronic structure
;
Molecular dynamics
;
Proton transfer
;
QTAIM
;
Solvent
effects
刊名:Journal of Molecular Modeling
出版年:2016
10.
In-Situ Probing of H2O
Effects
on a Ru-Complex Adsorbed on TiO2 Using Ambient Pressure Photoelectron Spectroscopy
作者:
Susanna K. Eriksson
;
Maria Hahlin
;
Stephanus Axnanda
;
Ethan Crumlin…
关键词:
Dye
;
sensitized solar cells
;
AP
;
HAXPES
;
DFT
;
H2O
;
Photoelectron spectroscopy
刊名:Topics in Catalysis
出版年:2016
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