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- Currently displaying 20281 - 20300 of 29657 publications
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?
Journal of Physical Chemistry B
(2005)
109
6902
(doi: 10.1021/jp044556a)
Heterogeneous alkene epoxidation: past, present and future
Journal of Molecular Catalysis A: Chemical
(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)
New architectures arising from complementary quadruple hydrogen bonding motifs.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U568
Polymer brushes: From synthesis to 'smart surfaces'.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U981
Nanostructured polymers in polymeric optoelectronic devices.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U1156
Novel coordination networks of 3D-metals with organothiolate ligands.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U1107
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
Electrochemistry in a very small cell: A computational approach.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U766
Novel applications of surface science towards environmental research: Model systems for studying heterogeneous photocatalysis.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U715
Applying NMR methodology to the study of paramagnetic soil minerals.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U737
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
Towards the total synthesis of bengazole A
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U515
