Microscopic mechanism of water diffusion in glucose glassesMOLINERO, Valeria; GODDARD, William A.Physical review letters. 2005, Vol 95, Num 4, pp 045701.1-045701.4, issn 0031-9007Article

Mechanism of Ru(II)-catalyzed olefin insertion and C-H activation from quantum chemical studiesOXGAARD, Jonas; GODDARD, William A.Journal of the American Chemical Society. 2004, Vol 126, Num 2, pp 442-443, issn 0002-7863, 2 p.Article

Agostic interactions and dissociation in the first layer of water on Pt(111)JACOB, Timo; GODDARD, William A.Journal of the American Chemical Society. 2004, Vol 126, Num 30, pp 9360-9368, issn 0002-7863, 9 p.Article

Water formation on Pt and Pt-based alloys : A theoretical description of a catalytic reactionJACOB, Timo; GODDARD, William A.ChemPhysChem (Print). 2006, Vol 7, Num 5, pp 992-1005, issn 1439-4235, 14 p.Article

Nylon 6 crystal structures, folds, and lamellae from theoryYOUYONG LI; GODDARD, William A.Macromolecules. 2002, Vol 35, Num 22, pp 8440-8455, issn 0024-9297Article

The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculationsBENITEZ, Diego; GODDARD, William A.Journal of the American Chemical Society. 2005, Vol 127, Num 35, pp 12218-12219, issn 0002-7863, 2 p.Article

MPiSIM: Massively parallel simulation tool for metallic systemYUE QI; CAGIN, Tahir; GODDARD, William A et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 185-192, issn 0928-1045Conference Paper

Crack propagation in a Tantalum nano-slabSTRACHAN, Alejandro; CAGIN, Tahir; GODDARD, William A et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 151-159, issn 0928-1045Conference Paper

Efficiency of various lattices from hard ball to soft ball: Theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulationYOUYONG LI; LIN, Shiang-Tai; GODDARD, William A et al.Journal of the American Chemical Society. 2004, Vol 126, Num 6, pp 1872-1885, issn 0002-7863, 14 p.Article

Making sense of olfaction through predictions of the 3-D structure and function of olfactory receptorsFLORIANO, Wely B; VAIDEHI, Nagarajan; GODDARD, William A et al.Chemical senses. 2004, Vol 29, Num 4, pp 269-290, issn 0379-864X, 22 p.Article

Crystal structure and properties of N6/AMCC copolymer from theory and fiber XRDYOUYONG LI; GODDARD, William A; SANJEEVA MURTHY, N et al.Macromolecules. 2003, Vol 36, Num 3, pp 900-907, issn 0024-9297, 8 p.Article

Third annual Caltech ASCI/ASAP Center Material Properties Workshop, Urbana, IL, USA, January 24-25, 2001: The fundamental approaches to dynamic response of materialsCAGIN, Tahir; GODDARD, William A.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, issn 0928-1045, 172 p.Conference Proceedings

A two-stage mechanism of bimetallic catalyzed growth of single-walled carbon nanotubesDENG, Wei-Qiao; XIN XU; GODDARD, William A et al.Nano letters (Print). 2004, Vol 4, Num 12, pp 2331-2335, issn 1530-6984, 5 p.Article

Fluorinated imidazoles as proton carriers for water-free fuel cell membranesDENG, Wei-Qiao; MOLINERO, Valeria; GODDARD, William A et al.Journal of the American Chemical Society. 2004, Vol 126, Num 48, pp 15644-15645, issn 0002-7863, 2 p.Article

Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide ― Polymer electrolyte for application in electrochemical devicesMERINOV, Boris V; GODDARD, William A.Journal of membrane science (Print). 2013, Vol 431, pp 79-85, issn 0376-7388, 7 p.Article

Inaccessibility of β-hydride elimination from -OH functional groups in wacker-type oxidationKEITH, John A; OXGAARD, Jonas; GODDARD, William A et al.Journal of the American Chemical Society. 2006, Vol 128, Num 10, pp 3132-3133, issn 0002-7863, 2 p.Article

Enhancing 2-lodoxybenzoic acid reactivity by exploiting a hypervalent twistSU, Julius T; GODDARD, William A.Journal of the American Chemical Society. 2005, Vol 127, Num 41, pp 14146-14147, issn 0002-7863, 2 p.Article

Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)SU, Haibin; STRACHAN, Aleiandro; GODDARD, William A et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 6, pp 064101.1-064101.8, issn 1098-0121Article

Mechanistic analysis of hydroarylation catalystsOXGAARD, Jonas; PERIANA, Roy A; GODDARD, William A et al.Journal of the American Chemical Society. 2004, Vol 126, Num 37, pp 11658-11665, issn 0002-7863, 8 p.Article

Lancifodilactone G : Insights about an Unusually Stable EnolCHENOWETH, David M; CHENOWETH, Kimberly; GODDARD, William A et al.Journal of organic chemistry. 2008, Vol 73, Num 17, pp 6853-6856, issn 0022-3263, 4 p.Article

Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenesNIELSEN, Robert J; GODDARD, William A.Journal of the American Chemical Society. 2006, Vol 128, Num 30, pp 9651-9660, issn 0002-7863, 10 p.Article

Sugar, water and free volume networks in concentrated sucrose solutionsMOLINERO, Valeria; CAGIN, Tahir; GODDARD, William A et al.Chemical physics letters. 2003, Vol 377, Num 3-4, pp 469-474, issn 0009-2614, 6 p.Article

A detailed model for the decomposition of nitramines: RDX and HMXCHAKRABORTY, Debashis; MULLER, Richard P; AND, Siddharth Dasgupta et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 203-212, issn 0928-1045Conference Paper

Molecular dynamics simulations to compute the bulk response of amorphous PMMASANE, Sandeep B; CAGIN, Tahir; KNAUSS, Wolfgang G et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 87-106, issn 0928-1045Conference Paper

Application of lightweight threading techniques to computational chemistryTHORNLEY, John; MULLER, Richard P; MAINZ, Daniel T et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 173-184, issn 0928-1045Conference Paper