(Φ,Ψ) [WD04]. (φ, ψ) [TTB01b]. −2 [ZZZ06]. −4 [ZZZ06]. 1 [FROD08]. 1/r [SG01]. 12 [KGL07]. $139.00 [Sta00]. 14 [LMGR06, ZGXX06]. 16 [HXD08]. 2 [DMC05, GdAcV07, LW04b, LXZ06, LW06, PF06, SFC04, WDZS07, YNW05, hYDN08, ZTS09]. 2 ≤ N ≤ 372 [Pul05]. $3 [Lip00]. 3 [BAH02, FROD08, GDPCPU07, GdSuM07, HP05, mJlZyL08, KSN01, LYZ08, MP03b, PF06, SHBD05, SFC04, TJM03, WLL07a, WDZS07, XLL02, ZLY07]. 310 [JS...

Here we are making some predictions based on three methods: a straightforward extrapolations of the existing trends; a self-fulfilling prophecy; and picking some current grievances and predicting that they will be addressed or solved. We predict the growth of multicore computing and dramatic growth of data, as well as the improvements in force fields and sampling methods. We also predict that e...

We present a synergetic effort of a group of theorists to characterize a molecular electronics device through a multiscale modeling approach. We combine electronic-structure calculations with molecular dynamics and Monte Carlo simulations to predict the structure of self-assembled molecular monolayers on a metal surface. We also develop a novel insight into molecular conductance, with a particu...

R. P. S. Abhijith Kumar, Sagarika Dev, Brijesh Kumar Mishra and N. Sathyamurthy* Indian Institute of Science Education and Research Mohali, Sector 81, SAS Nagar, Manauli 140 306, India Department of Chemistry, Umeå University, Umeå 90187, Sweden Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016, India Present address: MCM DAV College for Women, Sector-36, Chandigarh...