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The Journal of Physical Chemistry Letters, ISSN 1948-7185, 01/2012, Volume 3, Issue 2, pp. 209 - 213
Nanoporous functionalized graphene membranes containing nitrogen atoms in a nanosized ring pore have the capability to separate 3He from 4He efficiently by... 
Molecular Structure, Quantum Chemistry, General Theory
Journal Article
Applied Physics Letters, ISSN 0003-6951, 09/2019, Volume 115, Issue 12
We report on the electron beam-induced segregation of alloyed Ni-Au clusters into a Ni and Au rich phase at temperatures above the miscibility gap of a binary... 
Temperature dependence | Radiation effects | Computer simulation | Nanoparticles | Nanoalloys | Fluids | Electron beams | Morphology | Liquid helium | Miscibility | Clusters | Alloying | Scanning transmission electron microscopy | Superfluidity
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 09/2019, Volume 123, Issue 37, pp. 23064 - 23074
In this work, we explore the decomposition of CO 2 on unsupported and TiO 2 -supported Cu 5 clusters via computational modeling, using both finite cluster and... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 2, pp. 1342 - 1351
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 01/2017, Volume 19, Issue 2, pp. 1342 - 1351
A recent experimental study [Renzler et al., J. Chem. Phys., 2016, 145, 181101] on superfluid helium nanodroplets reported different reactivities for Cs atoms... 
GROUND-STATE | GENERAL-THEORY | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | XENON | CHEMISTRY, PHYSICAL | ATOMS | BASIS-SETS | ENERGIES | HARTREE-FOCK | DROPLETS
Journal Article
Physics of Life Reviews, ISSN 1571-0645, 08/2019
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2016, Volume 145, Issue 18
Alkali metal atoms and small alkali clusters are classic heliophobes and when in contactwith liquid heliumthey reside in a dimple on the surface. Here we show... 
Solvation | Sodium | Alkalis | Dimpling | Alkali metals | Clusters | Fullerenes | Cesium | Buckminsterfullerene | Helium | Quantum theory
Journal Article
ISSN 1463-9076, 4/2016, Volume 18, Issue 16, pp. 196 - 1917
Platinum-based bimetallic nanoparticles are analyzed by the application of density functional theory to a series of tetrahedral Pt 3 X cluster models, with... 
Journal Article
ISSN 1463-9076, 2/2016, Volume 18, Issue 8, pp. 5964 - 5973
We investigate the properties of alkali-alkaline earth diatomic molecules in the lowest Σ + states of the doublet and quartet multiplicity by ab initio... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2017, Volume 19, Issue 2, pp. 1342 - 1351
A recent experimental study [Renzler et al., J. Chem. Phys., 2016, 145, 181101] on superfluid helium nanodroplets reported different reactivities for Cs atoms... 
Fluids | Fullerenes | Droplets | Buckminsterfullerene | Nanostructure | Superfluidity | Helium | Stemming
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 6/2017, Volume 19, Issue 22, pp. 14718 - 14728
Electronic excitations of an electron bound to an alkali metal ion inside a droplet of superfluid 4 He are computed via a combination of helium density... 
Chemistry
Journal Article
Chemical Physics, ISSN 0301-0104, 10/2015, Volume 460, p. 2
Display Omitted 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2012, Volume 14, Issue 38, pp. 13292 - 13298
The capability of functionalized graphene nanopores to efficiently separate methane from air is analyzed using density functional theory. We study the... 
PRESSURE | VAN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | POROUS GRAPHENE | SEPARATION | ADSORPTION | Methane | Membranes | Nanocomposites | Graphene | Nanomaterials | Mathematical models | Nanostructure | Estimates
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2012, Volume 116, Issue 19, pp. 10819 - 10827
Recently, we showed that nitrogen-functionalized nanopores obtained by removing two rings from a perfect graphene sheet provide suitable barriers for a... 
STATES | VAN | CARBON | BORON | CORRELATED MOLECULAR CALCULATIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | MEMBRANES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | POROUS GRAPHENE | DOPED GRAPHENE | GAUSSIAN-BASIS SETS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2014, Volume 16, Issue 20, pp. 9469 - 9478
The interaction between He and Cr is investigated by means of post-Hartree-Fock molecular orbital theory. We analyze the influence of the van der Waals forces... 
Manifolds | Van der Waals forces | Physical chemistry | Chromium | Distortion | Diatomic molecules | Nanostructure | Atomic structure
Journal Article
ISSN 1463-9076, 4/2014, Volume 16, Issue 2, pp. 9469 - 9478
The interaction between He and Cr is investigated by means of post-Hartree-Fock molecular orbital theory. We analyze the influence of the van der Waals forces... 
Journal Article
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