Items where Person is "Jang-Yun-Hee"

2008

Jang, Yun Hee and Goddard, William A., III (2008) Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study. Journal of Physical Chemistry C, 112 (23). pp. 8715-8720. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20170719-065010179

2007

Jang, Yun Hee and Blanco, Mario and Creek, Jefferson et al. (2007) Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations. Journal of Physical Chemistry B, 111 (46). pp. 13173-13179. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170614-092802611

2006

Goddard, William A., III and van Duin, Adri and Chenoweth, Kimberly et al. (2006) Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO_x. Topics in Catalysis, 38 (1-3). pp. 93-103. ISSN 1022-5528. https://resolver.caltech.edu/CaltechAUTHORS:20110601-142550273

Jang, Yun Hee and Goddard, William A., III (2006) Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model. Journal of Physical Chemistry B, 110 (15). pp. 7660-7665. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170606-101751463

Goddard, William A., III and Merinov, Boris and van Duin, A. et al. (2006) Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation, 32 (3-4). pp. 251-268. ISSN 0892-7022. https://resolver.caltech.edu/CaltechAUTHORS:20110427-081423662

2005

Jang, Seung Soon and Jang, Yun Hee and Kim, Yong-Hoon et al. (2005) Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface. Journal of the American Chemical Society, 127 (42). pp. 14804-14816. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170516-102144211

Chisholm, Calum R. I. and Jang, Yun Hee and Haile, Sossina M. et al. (2005) Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study. Physical Review B, 72 (13). Art. No. 134103. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:CHIprb05

Kim, Yong-Hoon and Jang, Seung Soon and Jang, Yun Hee et al. (2005) First-principles study of the switching mechanism of [2]catenane molecular electronic devices. Physical Review Letters, 94 (15). Art. No. 156801. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:KIMprl05

Jang, Yun Hee and Jang, Seung Soon and Goddard, William A., III (2005) Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111). Journal of the American Chemical Society, 127 (13). pp. 4959-4964. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170420-110832847

Jang, Seung Soon and Jang, Yun Hee and Kim, Yong-Hoon et al. (2005) Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment. Journal of the American Chemical Society, 127 (5). pp. 1563-1575. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170420-084322252

2004

Jang, Yun Hee and Hwang, Sungu and Kim, Yong-Hoon et al. (2004) Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart−Heath Molecular Switch. Journal of the American Chemical Society, 126 (39). pp. 12636-12645. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170516-072218354

2003

Noyes Rogstad, Katherine and Jang, Yun Hee and Sowers, Lawrence C. et al. (2003) First Principles Calculations of the pK_a Values and Tautomers of Isoguanine and Xanthine. Chemical Research in Toxicology, 16 (11). pp. 1455-1462. ISSN 0893-228X. https://resolver.caltech.edu/CaltechAUTHORS:20170808-100937143

Jang, Yun Hee and Goddard, William A., III and Noyes, Katherine T. et al. (2003) pK_a Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson−Boltzmann Continuum−Solvation Model. Journal of Physical Chemistry B, 107 (1). pp. 344-357. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170519-142727313

2002

Jang, Yun Hee and Chang, Xiao Yan and Blanco, Mario et al. (2002) The MSXX Force Field for the Barium Sulfate−Water Interface. Journal of Physical Chemistry B, 106 (38). pp. 9951-9966. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170616-151209845

Jang, Yun Hee and Goddard, William A., III and Noyes, Katherine T et al. (2002) First Principles Calculations of the Tautomers and pK_a Values of 8-Oxoguanine: Implications for Mutagenicity and Repair. Chemical Research in Toxicology, 15 (8). pp. 1023-1035. ISSN 0893-228X. https://resolver.caltech.edu/CaltechAUTHORS:20170409-074336222

Jang, Yun Hee and Goddard, William A., III (2002) Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters. Journal of Physical Chemistry B, 106 (23). pp. 5997-6013. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170619-065026061

2001

Keire, David A. and Jang, Yun Hee and Li, Lin et al. (2001) Chelators for Radioimmunotherapy: I. NMR and Ab Initio Calculation Studies on 1,4,7,10-Tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-Tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr). Inorganic Chemistry, 40 (17). pp. 4310-4318. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20170424-145553079

Jang, Yun Hee and Goddard, William A., III (2001) Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations. Topics in Catalysis, 15 (2). pp. 273-289. ISSN 1022-5528. https://resolver.caltech.edu/CaltechAUTHORS:20170408-150859177

Jang, Yun Hee and Sowers, Lawrence C. and Çağin, Tahir et al. (2001) First Principles Calculation of pK_a Values for 5-Substituted Uracils. Journal of Physical Chemistry A, 105 (1). pp. 274-280. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170720-070311835

2000

La Francois, Christopher J. and Jang, Yun Hee and Çağin, Tahir et al. (2000) Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water. Chemical Research in Toxicology, 13 (6). pp. 462-470. ISSN 0893-228X. https://resolver.caltech.edu/CaltechAUTHORS:20170808-103601650

Hwang, Sungu and Lee, Kwan Hee and Ryu, Gean Ha et al. (2000) Relative Binding Affinities of Alkali Metal Cations to [18]Starand in Methanol: Computational and Experimental Studies. Journal of Organic Chemistry, 65 (2). pp. 536-542. ISSN 0022-3263. https://resolver.caltech.edu/CaltechAUTHORS:20170427-093910923