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Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, p. 2581
The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an... 
Parameters | Molecular structure | Computer simulation | Crystals | Charge transport | Materials selection | Charge materials | Molecular chains | Charge simulation | Copolymers | Robustness (mathematics) | Energy conversion | Dependence | Density functional theory | Nanostructured materials
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2014, Volume 608, pp. 249 - 254
Attenuated second order Møller–Plesset theory (MP2) is parameterized for noncovalent interactions using basis sets that range as high as augmented triple (T)... 
DENSITY FUNCTIONALS | ACCURATE | DATABASE | SPIN | MOLECULAR-ORBITAL METHODS | PERFORMANCE | INTERACTION ENERGIES | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | INTERMOLECULAR INTERACTIONS
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, pp. 2581 - 2590
The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an... 
HOPPING MODELS | STATES | APPROXIMATION | TRANSFER RATES | QUANTUM-DOT SOLIDS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | COUPLINGS | ORGANIC SEMICONDUCTORS | ELECTRON-TRANSFER REACTIONS | MATERIALS SCIENCE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2015, Volume 11, Issue 9, pp. 4159 - 4168
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 06/2014, Volume 118, Issue 24, pp. 6519 - 6525-6519-6525
Spin-component-scaled (SCS) second-order Moeller-Plesset perturbation theory (MP2) improves the treatment of thermochemistry and noncovalent interactions... 
Perturbation theory | Databases | Thermochemistry | Electronics | Attenuation | Atomization | Test sets | Optimization
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
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2015, Volume 11, Issue 4, pp. 1481 - 1492
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 06/2014, Volume 118, Issue 24, pp. 6519 - 6525
Spin-component-scaled (SCS) second-order Møller–Plesset perturbation theory (MP2) improves the treatment of thermochemistry and noncovalent interactions... 
Attenuation | Analysis
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 11/2012, Volume 15, Issue 1, pp. 358 - 366
The restricted active space spin-flip (RAS-SF) approach is a multistate, spin-complete, variational and size consistent method applicable to systems featuring... 
QUANTUM-CHEMISTRY | CONFIGURATION-INTERACTION | MODEL SYSTEMS | ORGANIC DIRADICALS | VALENCE-BOND | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONET TETRACARBENE | CONSISTENT WAVE-FUNCTIONS | BOND-BREAKING | COUPLED-CLUSTER THEORY | BROKEN SYMMETRY APPROACH
Journal Article
01/2014, ISBN 9781321229967
Correlation methods within electronic structure theory focus on recovering the exact electron-electron interaction from the mean-field reference. For most... 
Electromagnetics | Physics
Dissertation
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