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Physical Review Letters, ISSN 0031-9007, 01/2019, Volume 122, Issue 2, p. 026001
Despite the importance of porous two-dimensional (2D) molecules and materials in advanced technological applications, the question of how the void space in... 
TRANSITION | DESIGN | APPROXIMATION | PHYSICS, MULTIDISCIPLINARY | COVALENT ORGANIC FRAMEWORK | DISPERSION FORCES | GRAPHENE | ATOMS | MODEL | CORRELATION ENERGY | EXCHANGE | Self assembly | First principles | Pore size | Porous materials | Two dimensional models | Scaling | Mathematical models | Dimers | Porosity | Bilayers
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 16
To complement our study of the role of finite precision in electronic structure calculations based on a truncated many-body expansion (MBE, or “n-body... 
BENCHMARKS | MONOMERS | ERRORS | MOLECULAR BEAM EPITAXY | TWO-BODY PROBLEM | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | FOUR-BODY PROBLEM | EXPANSION | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ELECTRONIC STRUCTURE | ACCURACY
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2012, Volume 3, Issue 22, pp. 3241 - 3248
An efficient, monomer-based electronic structure method is introduced for computing noncovalent interactions in molecular and ionic clusters. It builds upon... 
Molecular Structure, Quantum Chemistry, and General Theory | Quantum Chemistry | Molecular Structure | and General Theory
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2016, Volume 12, Issue 6, pp. 2569 - 2582
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 09/2014, Volume 47, Issue 9, pp. 2828 - 2836
Conspectus The past 15 years have witnessed an explosion of activity in the field of fragment-based quantum chemistry, whereby ab initio electronic structure... 
WATER CLUSTERS | MOLECULAR-ORBITAL METHOD | FRAGMENT-BASED APPROACH | CORRELATION-ENERGY | COMPUTATIONAL METHOD | LARGE SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | Measurement | Electron configuration | Quantum chemistry | Electron-electron interactions | Analysis | Surface energy
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2018, Volume 14, Issue 10, pp. 5128 - 5142
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 11/2012, Volume 116, Issue 44, pp. 23757 - 23763
In this study, cubic, octahedral, and rhombic dodecahedral gold nanocrystals synthesized by a seed-mediated growth method were employed as catalysts for the... 
HEXAPOD STRUCTURES | ENERGY | CU2O NANOCRYSTALS | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | COMPARATIVE PHOTOCATALYTIC ACTIVITY | NANOPARTICLES | SERS | CRYSTALS | CORE-SHELL HETEROSTRUCTURES | SYSTEMATIC SHAPE EVOLUTION
Journal Article
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