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- Currently displaying 20401 - 20420 of 29867 publications
A molecular T-matrix approach to calculating Low-Energy Electron Diffraction intensities for ordered molecular adsorbates
Surface Science
(2005)
579
89
(doi: 10.1016/j.susc.2005.01.050)
Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials
Molecular Physics
(2005)
103
711
(doi: 10.1080/0026897051234267)
A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet state
Molecular Physics
(2005)
103
1131
(doi: 10.1080/00268970412331332961)
Biased Sampling of Nonequilibrium Trajectories: Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods? †
The Journal of Physical Chemistry B
(2005)
109
6902
(doi: 10.1021/jp044556a)
Heterogeneous alkene epoxidation: past, present and future
Molecular Catalysis
(2005)
228
27
What Contributions to Protein Side-chain Dynamics are Probed by NMR Experiments? A Molecular Dynamics Simulation Analysis
Journal of Molecular Biology
(2005)
349
185
(doi: 10.1016/j.jmb.2005.03.001)
What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made?
ChemInform
(2005)
36
no
(doi: 10.1002/chin.200515228)
Solid-Phase Methods for the Synthesis of Cyanine Dyes
The Journal of Organic Chemistry
(2005)
70
2939
(doi: 10.1021/jo0479415)
Selective five- and six-membered cyclic amine syntheses via capture of episulfonium ions
Organic & biomolecular chemistry
(2005)
3
1369
(doi: 10.1039/b503068b)
Looking at structure, stability, and evolution of proteins through the principal eigenvector of contact matrices and hydrophobicity profiles.
Gene
(2005)
347
219
(doi: 10.1016/j.gene.2004.12.015)
John Pople - The early years.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U756
New generation synthesis of the ef fragment of the spongistatins.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U520
Nanostructured polymers in polymeric optoelectronic devices.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U1156
Influence of temperature and DFT models in ab initio MD simulation of liquid water
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U802
Applying NMR methodology to the study of paramagnetic soil minerals.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U737
Electrochemistry in a very small cell: A computational approach.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U766
Studies towards the total synthesis of peloruside A
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U521
(doi: 10.17863/CAM.39381)
Protein misfolding and its links with human disease.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U719
RDF-based molecular relationships, the Semantic Web and the future of scientific publishing.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U601
Towards the total synthesis of bengazole A
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U515
