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Journal of Chemical Physics, ISSN 0021-9606, 06/2019, Volume 150, Issue 23
The phase diagram of water is complex, and interfacial effects can stabilize unusual structures at the nanoscale. In this paper, we employ bond order... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | MATERIALS SCIENCE
Journal Article
The journal of physical chemistry letters, ISSN 1948-7185, 08/2019, Volume 10, Issue 18, pp. 5351 - 5356
Many rutile-type materials are characterized by a softness in shear with pressure which is coupled to a Raman-active librational motion. Combining direct... 
PRESSURE | FERROELASTIC PHASE-TRANSITION | MATERIALS SCIENCE, MULTIDISCIPLINARY | DIOXIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-PROPERTIES | SNO2 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | STISHOVITE
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 12/2019, Volume 498, Issue C, p. 119121
The title compound, [C H N ][ReO ], crystallizes in the monoclinic space group ( = 12.854(2) Å; = 4.9121(8) Å; = 14.819(2) Å). The solid-state structure of the... 
crystal structure | DFT simulation | benzotriazolium | NMR spectroscopy | perrhenate
Journal Article
Microporous and Mesoporous Materials, ISSN 1387-1811, 03/2019, Volume 277, pp. 184 - 196
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 05/2019, Volume 58, Issue 9, pp. 5468 - 5475
The thermal behavior of Tc2O7 has been investigated by single-crystal X-ray diffraction of the solid state over a range of 80-280 K and by ab initio molecular... 
TECHNETIUM | CRYSTAL-STRUCTURE | EXPANSION | HEPTOXIDE | SPECTRA | PENTAFLUORIDE | RHENIUM | VAPOUR-PRESSURES | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2018, Volume 57, Issue 24, pp. 15051 - 15061
Natural specimens of the pyrochlore (A B O ) compounds have been found to retain foreign actinide impurities within their parent framework, undergoing... 
Journal Article
Journal of Solid State Chemistry, ISSN 0022-4596, 01/2019, Volume 269, Issue C, pp. 540 - 546
The pyrite mineral was recently shown to undergo a giant pressure-induced volume collapse at 12 GPa, via a disordered intermediate phase. The high pressure... 
Magnetism | Spin-state transition | Pyrite | Pressure | SPECTROSCOPY | PHASE-TRANSITION | CHEMISTRY, PHYSICAL | X-RAY-DIFFRACTION | LOW-SPIN TRANSITION | SPECTRA | FES2 | CHEMISTRY, INORGANIC & NUCLEAR | MATERIALS SCIENCE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 08/2015, Volume 17, Issue 29, pp. 18904 - 18907
We show that simulation of gas adsorption in nanoporous sorbents may be highly sensitive to accurate crystallographic coordinates, even for frameworks... 
METAL-ORGANIC FRAMEWORKS | ZIF-8 | HKUST-1 | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SITES | CHEMISTRY, PHYSICAL | FORCE-FIELD | Adsorption | Simulation | Sorbents | Physical chemistry | Nanostructure | Flexibility | Crystallography | Crystal structure
Journal Article
LANGMUIR, ISSN 0743-7463, 12/2017, Volume 33, Issue 51, pp. 14586 - 14591
We examine the adsorption of hydrogen and deuterium into the nanoporous nickel phosphate, VSB-5. On the basis of gas sorption analysis, VSB-5 exhibits one of... 
DESIGN | MATERIALS SCIENCE, MULTIDISCIPLINARY | SORPTION | FUEL | D-2 | CHEMISTRY, PHYSICAL | STORAGE MATERIALS | GAS ADSORPTION | H-2 | ORGANIC FRAMEWORKS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 03/2018, Volume 2018, Issue 9, pp. 1137 - 1144
The oxidation of TcO2 with O2 in the presence of H2O at 250 °C was investigated; Tc2O7 and a red product were observed after the reaction. UV/Visible... 
Gas‐phase chemistry | Technetium | Density functional calculations | Oxido ligands | Gas-phase chemistry | PHASE | OXIDE | BEHAVIOR | CHEMISTRY | STATE | RHENIUM | CHEMISTRY, INORGANIC & NUCLEAR | Oxidation-reduction reaction | Mass spectrometry | Hydrates | Reaction products | Cerium | Oxidation | Titration
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 06/2015, Volume 91, Issue 6
Journal Article
Acta Crystallographica Section A Foundations and Advances, ISSN 2053-2733, 12/2017, Volume 73, Issue a1, pp. a161 - a161
Journal Article
PHYSICAL REVIEW A, ISSN 1050-2947, 06/2015, Volume 91, Issue 6
A formulation of a multiconfiguration time-dependent Hartree-Fock (MCTDHF) method with nuclear motion is tested by application to a three-body breakup problem,... 
CROSS-SECTIONS | APPROXIMATION | LIGHT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | IONS | SPECTRUM | OPTICS | IONIZATION | H+2 | PHOTODISSOCIATION | MOLECULES
Journal Article
ISSN 1463-9076, 7/2015, Volume 17, Issue 29, pp. 1894 - 1897
We show that simulation of gas adsorption in nanoporous sorbents may be highly sensitive to accurate crystallographic coordinates, even for frameworks... 
Journal Article
Acta Crystallographica Section A Foundations and Advances, ISSN 2053-2733, 12/2017, Volume 73, Issue a1, pp. a259 - a259
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
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