Ab initio analysis of the Cope rearrangement of germacrane sesquiterpenoids William N. Setzer Original Paper 15 February 2008 Pages: 335 - 342
Molecular dynamics simulations on hydrogen adsorption in finite single walled carbon nanotube bundles M. Todd KnippenbergSteven J. StuartHansong Cheng Original Paper 20 February 2008 Pages: 343 - 351
DFT-based molecular modeling and vibrational study of the La(III) complex of 3,3′-(benzylidene)bis(4-hydroxycoumarin) Tzvetan MihaylovNatasha TrendafilovaIvelina Georgieva Original Paper 20 February 2008 Pages: 353 - 366
Molecular modeling studies of poly lactic acid initiation mechanisms Ashok KhannaYamini S. SudhaSwagat S. Rath Original Paper 26 February 2008 Pages: 367 - 374
Vibrational spectral assignments of paraldehyde by ab initio and density functional methods Sethu GunasekaranRamadoss ArunbalajiSambantham Muthu Original Paper 26 February 2008 Pages: 375 - 383
Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study Prabhat K. SahuShyi-Long Lee Original Paper 11 March 2008 Pages: 385 - 392
SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces Wensheng CaiJiawei XuBernard Maigret Original Paper 11 March 2008 Pages: 393 - 401
The mechanism and kinetics of decomposition of 5-aminotetrazole Jian-Guo ZhangLi-Na FengHui-Hui Zheng Original Paper 11 March 2008 Pages: 403 - 408
Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling Alexander V. NemukhinSofia V. LushchekinaSergei D. Varfolomeev Original Paper 15 March 2008 Pages: 409 - 416
Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+ Jesús MuñizLuis Enrique SansoresRoberto Salcedo Original Paper 15 March 2008 Pages: 417 - 425
Molecular modeling and dynamics studies of cytidylate kinase from Mycobacterium tuberculosis H37Rv Rafael Andrade CaceresLuís Fernando Saraiva Macedo TimmersDiogenes Santiago Santos Original Paper 15 March 2008 Pages: 427 - 434
The decomposition of α-aminophosphine oxides to phosphonic acid derivatives (PIII) Marek DoskoczSzczepan RoszakRoman Gancarz Original Paper 15 March 2008 Pages: 435 - 440