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

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

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

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

Viscosities of liquid metal alloys from nonequilibrium molecular dynamicsQI, Yue; CAGIN, Tahir; KIMURA, Yoshitaka et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 233-243, issn 0928-1045Conference Paper

Kinks in the a/2<111> screw dislocation in TaGUOFENG WANG; STRACHAN, Alejandro; CAGIN, Tahir et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 117-125, issn 0928-1045Conference Paper

Ab-initio studies of pressure induced phase transitions in BaOULUDOGAN, Mustafa; CAGIN, Tahir; STRACHAN, Alejandro et al.Journal of computer-aided materials design. 2001, Vol 8, Num 2-3, pp 193-202, issn 0928-1045Conference Paper

Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol―Water MixturesSHIN, Hyeyoung; PASCAL, Tod A; GODDARD, William A et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 3, pp 916-927, issn 1520-6106, 12 p.Article

DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) SurfaceJEON, Seokmin; KIM, Hyungjun; GODDARD, William A et al.Journal of physical chemistry. C. 2012, Vol 116, Num 33, pp 17604-17612, issn 1932-7447, 9 p.Article

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamicsPASCAL, Tod A; LIN, Shiang-Tai; GODDARD, William A et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 1, pp 169-181, issn 1463-9076, 13 p.Article

Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones : A quantum mechanical studyCHINGHANG TONG; BLANCO, Mario; GODDARD, William A et al.Environmental science & technology. 2006, Vol 40, Num 7, pp 2333-2338, issn 0013-936X, 6 p.Article