Browse "Graduate school of EEWS(EEWS대학원)" by Author Goddard, WA
Showing results 1 to 32 of 32
| A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases Kang, Jeung Ku; Kim, SY; Han, YS; Muller, RP; Goddard, WA, APPLIED PHYSICS LETTERS, v.87, no.11, 2005-09 |
| A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz Zhang, IY; Xu, X; Jung, Yousung; Goddard, WA, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.108, no.50, pp.19896 - 19900, 2011-12 |
| Boron-selective chelating resins from dendritic macromolecules Diallo, Mamadou S; Mishra, Himanshu; Yu, CJ; Goddard, WA; Dalleska, NF, 241st National Meeting and Exposition of the American-Chemical-Society (ACS), AMERICAN CHEMICAL SOCIETY, 2011-03-27 |
| Calculation of solvation free energies of charged solutes using mixed cluster/continuum models Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY B, v.112, no.32, pp.9709 - 9719, 2008-08 |
| Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations George, C; Yoshida, H; Goddard, WA; Jang, SS; Kim, Yong-Hoon, JOURNAL OF PHYSICAL CHEMISTRY B, v.112, no.47, pp.14888 - 14897, 2008-11 |
| Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study (vol 122, art no 244703, 2005) Kim, Yong-Hoon; Jang, SS; Goddard, WA, JOURNAL OF CHEMICAL PHYSICS, v.123, no.16, pp.397 - 401, 2005-10 |
| Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups Diallo, Mamadou S; Christie, S; Swaminathan, P; Johnson, JH; Goddard, WA, ENVIRONMENTAL SCIENCE TECHNOLOGY, v.39, no.5, pp.1366 - 1377, 2005-03 |
| Dendritic anion hosts: Perchlorate uptake by G5-NH2 poly(propyleneimine) dendrimer in water and model electrolyte solutions Diallo, Mamadou S; Falconer, K; Johnson, JH; Goddard, WA, ENVIRONMENTAL SCIENCE TECHNOLOGY, v.41, no.18, pp.6521 - 6527, 2007-09 |
| Dendritic chelating agents. 1. Cu(II) binding to ethylene diamine core poly(amidoamine) dendrimers in aqueous solutions Diallo, Mamadou S; Christie, S; Swaminathan, P; Balogh, L; Shi, XY; Um, W; Papelis, C; et al, LANGMUIR, v.20, no.7, pp.2640 - 2651, 2004-03 |
| Dendritic Chelating agents. 2. U(VI) binding to poly(amidoamine) and poly(propyleneimine) dendrimers in aqueous solutions Diallo, Mamadou S; Arasho, W; Johnson, JH; Goddard, WA, ENVIRONMENTAL SCIENCE TECHNOLOGY, v.42, no.5, pp.1572 - 1579, 2008-03 |
| Density functional theory studies of the [2]Rotaxane component of the Stoddart-Heath molecular switch Jang, YH; Hwang, SG; Kim, Yong-Hoon; Jang, SS; Goddard, WA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.126, no.39, pp.12636 - 12645, 2004-10 |
| Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases van Duin, ACT; Bryantsev, VS; Diallo, Mamadou S; Goddard, WA; Rahaman, O; Doren, DJ; Raymand, D; et al, JOURNAL OF PHYSICAL CHEMISTRY A, v.114, no.35, pp.9507 - 9514, 2010-09 |
| Donor-Acceptor Oligorotaxanes Made to Order Basu, S; Coskun, Ali; Friedman, DC; Olson, MA; Benitez, D; Tkatchouk, E; Barin, G; et al, CHEMISTRY-A EUROPEAN JOURNAL, v.17, no.7, pp.2107 - 2119, 2011 |
| Efficiency of pi-pi tunneling in [2]rotaxane molecular electronic switches Kim, Yong-Hoon; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY C, v.111, no.12, pp.4831 - 4837, 2007-03 |
| Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.4, pp.1016 - 1026, 2009-04 |
| First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices Kim, Yong-Hoon; Tahir-Kheli, J; Schultz, PA; Goddard, WA, PHYSICAL REVIEW B, v.73, no.23, 2006-06 |
| First-principles study of the switching mechanism of [2]catenane molecular electronic devices Kim, Yong-Hoon; Jang, SS; Jang, YH; Goddard, WA, PHYSICAL REVIEW LETTERS, v.94, no.15, 2005-04 |
| Hydration of copper(II): New insights from density functional theory and the COSMO solvation model Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.38, pp.9104 - 9112, 2008-09 |
| Hydrogen storage in LiAlH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics Kang, Jeung Ku; Lee, JY; Muller, RP; Goddard, WA, JOURNAL OF CHEMICAL PHYSICS, v.121, no.21, pp.10623 - 10633, 2004-12 |
| Interactions of Poly(amidoamine) Dendrimers with Human Serum Albumin: Binding Constants and Mechanisms Giri, J; Diallo, Mamadou S; Simpson, AJ; Liu, Y; Goddard, WA; Kumar, R; Woods, GC, ACS NANO, v.5, no.5, pp.3456 - 3468, 2011-05 |
| Liquefaction of H-2 molecules upon exterior surfaces of carbon nanotube bundles Han, SS; Kang, Jeung Ku; Lee, HyuckMo; van Duin, ACT; Goddard, WA, APPLIED PHYSICS LETTERS, v.86, no.20, pp.40 - +, 2005-05 |
| Mechanically Stabilized Tetrathiafulvalene Radical Dimers Coskun, Ali; Spruell, JM; Barin, G; Fahrenbach, AC; Forgan, RS; Colvin, MT; Carmieli, R; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.133, no.12, pp.4538 - 4547, 2011-03 |
| Molecular dynamics simulation of amphiphilic bistable [2]rotaxane Langmuir monolayers at the air/water interface Jang, SS; Jang, YH; Kim, Yong-Hoon; Goddard, WA; Choi, Jang Wook; Heath, JR; Laursen, BW; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.42, pp.14804 - 14816, 2005-10 |
| Nanopores of carbon nanotubes as practical hydrogen storage media Han, Sangsoo; Kim, HS; Han, KS; Lee, JY; Lee, HyuckMo; Kang, Jeung Ku; Woo, Seong-Ihl; et al, APPLIED PHYSICS LETTERS, v.87, no.21, pp. 213113 - 213113, 2005-11 |
| PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling Liu, Y; Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.131, no.8, pp.2798 - 2798, 2009-03 |
| Partitioning of Poly(amidoamine) Dendrimers between n-Octanol and Water Giri, J; Diallo, Mamadou S; Goddard, WA; Dalleska, NF; Fang, XD; Tang, YC, ENVIRONMENTAL SCIENCE TECHNOLOGY, v.43, no.13, pp.5123 - 5129, 2009-07 |
| pK(a) calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY A, v.111, no.20, pp.4422 - 4430, 2007-05 |
| Possible performance improvement in [2]catenane molecular electronic switches Kim, Yong-Hoon; Jang, SS; Goddard, WA, APPLIED PHYSICS LETTERS, v.88, no.16, 2006-04 |
| Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au(111) surfaces from molecular dynamics simulations validated with experiment Jang, SS; Jang, YH; Kim, Yong-Hoon; Goddard, WA; Flood, AH; Laursen, BW; Tseng, HR; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.5, pp.1563 - 1575, 2005-02 |
| The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development Han, SS; Kang, Jeung Ku; Lee, HyuckMo; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL PHYSICS, v.123, no.11, pp.4381 - 4396, 2005-09 |
| Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption Han, SS; Kang, Jeung Ku; Lee, HyuckMo; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL PHYSICS, v.123, pp.4381 - 4396, 2005-09 |
| Two-electron three-centered bond in side-on (eta(2)) uranyl(V) superoxo complexes Bryantsev, VS; de Jong, WA; Cossel, KC; Diallo, Mamadou S; Goddard, WA; Groenewold, GS; Chien, W; et al, JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.26, pp.5777 - 5780, 2008-07 |
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