Search
Results 1-10 of 14 (Search time: 0.007 seconds).
| NO | Title, Author(s) (Publication Title, Volume Issue, Page, Issue Date) |
|---|---|
| Advances in methods and algorithms in a modern quantum chemistry program package Shao, Y; Molnar, LF; Jung, Yousung; Kussmann, J; Ochsenfeld, C; Brown, ST; Gilbert, ATB; Slipchenko, LV; Levchenko, SV; O'Neill, DP; DiStasio, RA; Lochan, RC; Wang, T; Beran, GJO; Besley, NA; Herbert, JM; Lin, CY; Van Voorhis, T; Chien, SH; Sodt, A; Steele, RP; Rassolov, VA; Maslen, PE; Korambath, PP; Adamson, RD; Austin, B; Baker, J; Byrd, EFC; Dachsel, H; Doerksen, RJ; Dreuw, A; Dunietz, BD; Dutoi, AD; Furlani, TR; Gwaltney, SR; Heyden, A; Hirata, S; Hsu, CP; Kedziora, G; Khalliulin, RZ; Klunzinger, P; Lee, AM; Lee, MS; Liang, W; Lotan, I; Nair, N; Peters, B; Proynov, EI; Pieniazek, PA; Rhee, Young Min; Ritchie, J; Rosta, E; Sherrill, CD; Simmonett, AC; Subotnik, JE; Woodcock, HL; Zhang, W; Bell, AT; Chakraborty, AK; Chipman, DM; Keil, FJ; Warshel, A; Hehre, WJ; Schaefer, HF; Kong, J; Krylov, AI; Gill, PMW; Head-Gordon, M, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.8, no.27, pp.3172 - 3191, 2006 | |
| 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; Stoddart, JF; Jeppesen, JO; Choi, Jang Wook; Steuerman, DW; DeIonno, E; Heath, JR, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.5, pp.1563 - 1575, 2005-02 | |
| Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy Kwac, K; Lee, C; Jung, Yousung; Han, J; Kwak, K; Zheng, JR; Fayer, MD; Cho, M, JOURNAL OF CHEMICAL PHYSICS, v.125, no.24, 2006-12 | |
| On the theory of organic catalysis on water Jung, Yousung; Marcus, RA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.129, no.17, pp.5492 - 5502, 2007-05 | |
| Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: Diradical character and reactivity Jung, Yousung; Brynda, M; Power, PP; Head-Gordon, M, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.128, no.22, pp.7185 - 7192, 2006-06 | |
| A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer Jung, Yousung; Head-Gordon, M, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.8, no.24, pp.2831 - 2840, 2006 | |
| 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 | |
| Intermolecular,pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations Small, D; Zaitsev, V; Jung, Yousung; Rosokha, SV; Head-Gordon, M; Kochi, JK, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.126, no.42, pp.13850 - 13858, 2004-10 | |
| Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior Kim, Yong-Hoon; Gorling, A, PHYSICAL REVIEW B, v.66, no.3, 2002-07 |
Discover