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  • Currently displaying 19341 - 19360 of 30660 publications
Author(s)
Publication title
Journal Name
Publication year
Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation.
E Mátyus, G Czakó, BT Sutcliffe, AG Császár
J Chem Phys
(2007)
127
Crystal and molecular structure of trans-1,2-bis(2-benzothiazolyl)ethene
P Kaushik, D-K Bučar, LR MacGillivray
Journal of Chemical Crystallography
(2007)
37
Fluctuation-dissipation ratios in the dynamics of self-assembly.
RL Jack, MF Hagan, D Chandler
Physical Review E Statistical Nonlinear and Soft Matter Physics
(2007)
76
An overview of snow photochemistry:: evidence, mechanisms and impacts
AM Grannas, AE Jones, J Dibb, M Ammann, C Anastasio, HJ Beine, M Bergin, J Bottenheim, CS Boxe, G Carver, G Chen, JH Crawford, F Dominé, MM Frey, MI Guzmán, DE Heard, D Helmig, MR Hoffmann, RE Honrath, LG Huey, M Hutterli, HW Jacobi, P Klán, B Lefer, J McConnell, J Plane, R Sander, J Savarino, PB Shepson, WR Simpson, JR Sodeau, R von Glasow, R Weller, EW Wolff, T Zhu
Atmospheric Chemistry and Physics
(2007)
7
Predicting and Engineering Inclusion Frameworks
AJC Cabeza, GM Day, WDS Motherwell, W Jones
Acta Crystallographica Section A Foundations of Crystallography
(2007)
63
Phase coexistence of cluster crystals: beyond the Gibbs phase rule
BM Mladek, P Charbonneau, D Frenkel
(2007)
Can crystal structure prediction predict whether a salt or a cocrystal will be formed?
KE Hejczyk, GM Day, W Jones
Acta Crystallographica Section A: Foundations and advances
(2007)
63
Can Marcus Theory Be Applied to Redox Processes in Ionic Liquids? A Comparative Simulation Study of Dimethylimidazolium Liquids and Acetonitrile
RM Lynden-Bell
Journal of Physical Chemistry B
(2007)
111
Optical Absorption of a Green Fluorescent Protein Variant: Environment Effects in a Density Functional Study
C Camilloni, D Provasi, G Tiana, RA Broglia
The Journal of Physical Chemistry B
(2007)
111
Multimodel projections of stratospheric ozone in the 21st century
V Eyring, DW Waugh, GE Bodeker, E Cordero, H Akiyoshi, J Austin, SR Beagley, BA Boville, P Braesicke, C Brühl, N Butchart, MP Chipperfield, M Dameris, R Deckert, M Deushi, SM Frith, RR Garcia, A Gettelman, MA Giorgetta, DE Kinnison, E Mancini, E Manzini, DR Marsh, S Matthes, T Nagashima, PA Newman, JE Nielsen, S Pawson, G Pitari, DA Plummer, E Rozanov, M Schraner, JF Scinocca, K Semeniuk, TG Shepherd, K Shibata, B Steil, RS Stolarski, W Tian, M Yoshiki
Journal of Geophysical Research Atmospheres
(2007)
112
A sequential enantioselective, organocatalytic route to chiral 1,2-oxazines and chiral pyridazines
S Kumarn, AJ Oelke, DM Shaw, DA Longbottom, SV Ley
Organic & Biomolecular Chemistry
(2007)
5
Natural Products as an Inspiration for the Discovery of New High-Throughput Chemical Synthesis Tools, in Drug Discovery and Development: Drug Development
SV Ley, IR Baxendale, DA Longbottom, RM Myers
(2007)
2
Short, Facile, and High‐Yielding Synthesis of Extremely Efficient Pincer‐Type Suzuki Catalysts Bearing Aminophosphine Substituents
JL Bolliger, O Blacque, CM Frech
Angewandte Chemie International Edition
(2007)
46
"Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures
A Bender, JL Jenkins, JW Davies
ABSTR PAP AM CHEM S
(2007)
234
PHYS 31-Redox free energies and one-electron energy levels from density functional theory based molecular dynamics
M Sprik, R Ayala, J VandeVondele
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
PHYS 97-Density functional based molecular dynamics simulation of the aqueous hydroxyl and thiyl radical
M Sprik, C Adriaanse, M Sulpizi, J VandeVondele
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
Exploring energy landscapes with explicit and implicit water
DJ Wales
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
COMP 495-Tautomers, conformers, and computation of chemical similarity
JH Nettles, JL Jenkins, Z Deng, A Bender, J Scheiber, JW Davies, M Glick
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
COMP 492-Caught in atomistic detailed action: Modeling of protein-G monomers forming oligomers
JM Bui, J Gsponer, JC Wooley, M Vendruscolo, JA McCammon, CM Dobson
ABSTR PAP AM CHEM S
(2007)
234
COMP 158-Automated combinatorial alignment for 3-D similarity searching
JH Nettles, JL Jenkins, Z Deng, A Bender, JW Davies, M Glick
ABSTR PAP AM CHEM S
(2007)
234