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ACS电子期刊(11)
在“
ACS电子期刊
”中,
命中:
11
条,耗时:小于0.01 秒
在所有数据库中总计命中:
11
条
1.
From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs
作者:
Jeffrey R. Reimers
;
Dwi Panduwinata
;
Johan Visser
;
Yiing Chin
;
Chunguang Tang
;
Lars
Goerigk
;
Michael J. Ford
;
Maxine Baker
;
Tze Jing Sum
;
Michiel J. J. Coenen
;
Bas L. M. Hendriksen
;
Johannes A. A. W. Elemans
;
Noel S. Hush
;
Maxwell J. Crossley
刊名:Journal of Physical Chemistry C
出版年:2016
2.
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
作者:
Lars
Goerigk
刊名:The Journal of Physical Chemistry Letters
出版年:2015
3.
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
作者:
Lars
Goerigk
刊名:Journal of Chemical Theory and Computation
出版年:2014
4.
Recommending Hartree鈥揊ock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
作者:
Lars
Goerigk
;
Charles A. Collyer
;
Jeffrey R. Reimers
刊名:Journal of Physical Chemistry B
出版年:2014
5.
Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries
作者:
Lars
Goerigk
;
Jeffrey R. Reimers
刊名:Journal of Chemical Theory and Computation
出版年:2013
6.
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
作者:
Holger Kruse
;
Lars
Goerigk
;
Stefan Grimme
刊名:The Journal of Organic Chemistry
出版年:2012
7.
Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons
作者:
Lars
Goerigk
;
Stefan Grimme
刊名:Journal of Chemical Theory and Computation
出版年:2011
8.
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals鈥擡valuation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
作者:
Lars
Goerigk
;
Stefan Grimme
刊名:Journal of Chemical Theory and Computation
出版年:2011
9.
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
作者:
Lars
Goerigk
;
Stefan Grimme
刊名:Journal of Chemical Theory and Computation
出版年:2010
10.
Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory
作者:
Lars
Goerigk
;
Stefan Grimme
刊名:Journal of Physical Chemistry A
出版年:2009
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