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CNKI期刊论文0611(8)
知网期刊论文(1732)
在“
SpringerLink电子期刊
”中,
命中:
1,285
条,耗时:0.0220217 秒
在所有数据库中总计命中:
5,438
条
1.
Structure of alcohol cluster ions in the gas phase, according to spectrometry and
ab
initio
calculations
作者:
A. V. Krisilov
;
E. V. Lantsuzskaya
;
A. M. Levina
关键词:
ionic structure
;
ab
initio
computation
;
alcohols
;
clusters
;
ion mobility spectrometry
;
scattering cross section
刊名:Russian Journal of Physical Chemistry A
出版年:2017
2.
Ab
initio
computation
al study of 1-methyl-4-silatranone and attempts at its conventional synthesis
作者:
Jessica P. Morgan
;
Holly M. Weaver-Guevara
;
Ryan W. Fitzgerald…
关键词:
Silatrane
;
Lactam
;
Amide
;
Resonance energy
刊名:Structural Chemistry
出版年:2017
3.
Ab
Initio
Computation
al Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene
作者:
Yuriy Hizhnyi
;
Sergii Nedilko
;
Viktor Borysiuk…
关键词:
Excited states
;
CNT
;
Graphene
;
Chromate
;
TD
;
DFT
;
Binding energy
;
Adsorption
刊名:Nanoscale Research Letters
出版年:2017
4.
Double-layer capacitance for a charged surface
作者:
Robert Warmbier
;
Nkosinathi Malaza
;
Alexander Quandt
关键词:
Supercapacitors
;
Ab
initio
simulations
;
Effective screening medium
;
Capacitance
刊名:Ionics
出版年:2017
5.
Computation
al study of Th
4+
and Np
4+
hydration and hydrolysis of Th
4+
from first principles
作者:
Davi H. T. Amador
;
Julio R. Sambrano
;
Ricardo Gargano…
关键词:
Actinides in solution
;
Relativistic effects
;
DFT
;
Free energy of solvation of ions
;
Theoretical hydrolysis constants
刊名:Journal of Molecular Modeling
出版年:2017
6.
Cyclopentyl, cyclohexyl, and cycloheptyl cations:
computation
al studies of the structures, st
ab
ility,
13
C NMR chemical shifts, and possible rearrangement pathways
作者:
G. K. Surya Prakash
;
Golam Rasul
关键词:
Secondary carbocations
;
Equilibrating cations
;
Ab
initio
methods
;
MP2/cc
;
pVTZ level
;
13C NMR chemical shifts
;
GIAO
;
CCSD (T)
刊名:Structural Chemistry
出版年:2017
7.
Flexible highly-effective energy harvester via crystallographic and
computation
al control of nanointerfacial morphotropic piezoelectric thin film
作者:
Chang Kyu Jeong
;
Sung Beom Cho
;
Jae Hyun Han
;
Dae Yong Park
;
Suyoung Yang…
关键词:
energy harvesting
;
morphotropic phase boundary (MPB)
;
piezoelectric
;
first
;
principles calculation
;
lead zirconium titanate (PZT)
刊名:Nano Research
出版年:2017
8.
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
作者:
Jerome Cuny
;
Kseniia Korchagina
;
Chemseddine Menakbi…
关键词:
Metadynamics
;
Auxiliary density functional theory
;
Tight
;
binding density functional theory
;
Free energy surface
;
Alanine dipeptide
刊名:Journal of Molecular Modeling
出版年:2017
9.
Quantum mechanical treatment of As
3+
-thiol model compounds: implication for the core structure of As(III)-metallothionein
作者:
Roobee Garla
;
Narinder Kaur
;
Mohinder Pal Bansal…
关键词:
Arsenic
;
thiol interactions
;
DFT calculations
;
Metallothionein
;
UV
;
Vis spectra
刊名:Journal of Molecular Modeling
出版年:2017
10.
Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
作者:
Daniel Fritsch
;
Benjamin J. Morgan
;
Aron Walsh
关键词:
Density functional theory
;
Hybrid functionals
;
Semiconducting oxides
;
Dielectric functions
刊名:Nanoscale Research Letters
出版年:2017
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