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CNKI学位论文(24)
知网期刊论文(6)
在“
SpringerLink电子期刊
”中,
命中:
13
条,耗时:小于0.01 秒
在所有数据库中总计命中:
30
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.
Theoretical exploration of pnicogen bond noncovalent interactions in HCHO⋯PH2X (X=CH3, H, C6H5, F, Cl, Br, and NO
作者:
YAN-ZHI LIU
;
KUN YUAN
;
ZHAO YUAN
;
YUAN-CHENG ZHU…
关键词:
Noncovalent interaction
;
pnicogen bond
;
natural bond orbital theory
;
natural resonance theory
;
electron density topological property
刊名:Journal of Chemical Sciences
出版年:2015
3.
Hydrogen bonding in the urea dimers and adenine¨Cthymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations
作者:
Attila Bende
关键词:
Urea dimer
;
Adenine–
;
thymine base pairs
;
Anharmonic
corrections
;
H
;
stretching vibration
;
BSSE
effect
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2010
4.
Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values
作者:
Juan Raul Alvarez-Idaboy and Annia Galano
关键词:
Basis set superposition error (
BSSE
)
;
Counterpoise correction
;
Weak interactions
;
Reaction barriers
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2010
5.
Structural and energetic consequences of oxidation of d(ApGpGpGpTpT) telomere repeat unit in complex with TRF1 protein
作者:
Piotr Cysewski and Przemys?aw Czele¨½
关键词:
Many
;
body contributions
;
Nucleobases interactions
;
Oxidative damage
;
8
;
oxoguanine
;
Stacking
;
Telomere
;
TRF1
刊名:Journal of Molecular Modeling
出版年:2010
6.
Theoretical studies on the hydration of formic acid by ab initio and ABEEM¦Ò¦Ð fluctuating charge model
作者:
Shu-Ling Chen
;
Dong-Xia Zhao
;
Li-Dong Gong and Zhong-Zhi Yang
关键词:
ABEEMσ
;
π
;
fluctuating charge model
;
Ab initio calculation
;
Hydrogen bond
;
Formic acid–
;
water complex
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2010
7.
Theoretical study on the lithium bond interaction of furan homologues C4H4Y (Y=O, S) with LiCH3 via DFT and MP2
作者:
Kun Yuan (1)
LingLing Lü (1)
YanZhi Liu (1)
关键词:
C4H4Y
;
LiCH3 lithium bond complexes
;
theoretical calculations
;
NBO
;
AIM
刊名:Chinese Science Bulletin
出版年:2008
8.
Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study
作者:
Prabhat K. Sahu and Shyi-Long Lee
关键词:
Ab initio
;
Density functional theory
;
Microsolvation
;
Zwitterionic glycine
刊名:Journal of Molecular Modeling
出版年:2008
9.
Lithium bond structures of H n Y (n=2, 3; Y=O, S, N)?LiNH2 and the abnormal blue shift of N—Li bond
作者:
Kun Yuan (1)
YuanCheng Zhu (1)
YanZhi Liu (1)
ZhiFeng Li (1)
XiaoNing Dong (1)
XiaoFeng Wang (1)
HuiXue Li (1)
Ji Zhang (2) (3)
关键词:
LiNH2
;
blue shift lithium bond
;
NBO
;
bond order analysis
刊名:Chinese Science Bulletin
出版年:2008
10.
Theoretical analysis of noncanonical base pairing interactions in RNA molecules
作者:
Dhananjay Bhattacharyya
;
Siv Chand Koripella
;
Abhijit Mitra…
关键词:
Ab initio computation
;
hydrogen bond
;
interaction energy
;
noncanonical base pairs
;
RNA structure
刊名:Journal of Biosciences
出版年:2007
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