Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+).

DOCK 6: combining techniques to model RNA-small molecule complexes. RNA (2009) 2.75

DOCK 6: Impact of new features and current docking performance. J Comput Chem (2015) 1.07

Resonant X-ray enhancement of the Auger effect in high-Z atoms, molecules, and nanoparticles: potential biomedical applications. J Phys Chem A (2009) 0.95

Nanoscale structural and mechanical analysis of Bacillus anthracis spores inactivated with rapid dry heating. Appl Environ Microbiol (2013) 0.78

Thermal effects on surface structures and properties of Bacillus anthracis spores on nanometer scales. Langmuir (2013) 0.77

Glass transitions in nanoscale heated volumes of thin polystyrene films. Rev Sci Instrum (2010) 0.76

Electronic spectrum of the UO and UO(+) molecules. J Phys Chem A (2014) 0.75

Theoretical investigation of the binding energies of the iodide ion and xenon atom with decaborane. J Phys Chem A (2006) 0.75

Evaluating the abnormal ossification in tibiotarsi of developing chick embryos exposed to 1.0ppm doses of platinum group metals by spectroscopic techniques. Bone (2013) 0.75

Jahn-Teller and related effects in the silver trimer. II: vibrational analysis of the A 2E"-X 2E' electronic transition. J Chem Phys (2007) 0.75

Theoretical investigations of the time-resolved photodissociation dynamics of IBr(-). J Phys Chem A (2010) 0.75

Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method. J Phys Chem A (2008) 0.75

Jahn-Teller and related effects in the silver trimer. I. The ab initio calculation of spectroscopically observable parameters for the X 2E' and A 2E" electronic states. J Chem Phys (2007) 0.75

Oxidation of gas-phase protactinium ions, Pa+ and Pa2+: formation and properties of PaO2(2+)(g), protactinyl. J Phys Chem A (2006) 0.75

Surface stress influences on nanopatterns formed in polystyrene films using a force-modulated nanohammer. Nanotechnology (2008) 0.75

Searching for stable Si(n)C(n) clusters: combination of stochastic potential surface search and pseudopotential plane-wave Car-Parinello simulated annealing simulations. Molecules (2013) 0.75

Recent performance improvements to the DFT and TDDFT in GAMESS. J Comput Chem (2012) 0.75