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Physical Chemistry Chemical Physics, ISSN 1463-9076, 2007, Volume 9, Issue 23, pp. 2932 - 2941
This Invited Article reports extensions of a recently developed approach to density functional theory with correct long-range behavior (R. Baer and D.... 
EXCHANGE-CORRELATION ENERGY | CORRECT ASYMPTOTIC-BEHAVIOR | EXCITATION-ENERGIES | GROUND-STATE | GENERALIZED-GRADIENT-APPROXIMATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TIME | RESPONSE THEORY | HARTREE-FOCK | EXCITED-STATES
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 Physical Chemistry Letters, ISSN 1948-7185, 03/2019, Volume 10, Issue 6, pp. 1361 - 1367
A multifaceted agreement between ab initio theoretical predictions and experimental measurements, including branching ratios, channel-specific kinetic energy... 
ENERGY | SMALL MOLECULES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GRADIENTS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2006, Volume 110, Issue 27, pp. 8443 - 8450
Real-time first principle simulations are presented of the D2 Coulomb explosion dynamics detonated by exposure to very intense few-cycle laser pulse. Three... 
Journal Article
Polymer Science. Series B, ISSN 1560-0904, 08/2009, Volume 51, Issue 7-8, p. 256
The kinetics of the controlled release of the antiproliferative drug dipyridamole from microspheres based on the biocompatible and biodegradable polymer... 
Drugs | Hydrolysis | Drug delivery systems | Dipyridamole | Esters | Universities and colleges | Polymers | Vehicles
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 12789 - 12791
It has been known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dissociative symmetric radical... 
ENERGY | CORRELATED MOLECULAR CALCULATIONS | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SELF-INTERACTION ERROR | GAUSSIAN-BASIS SETS | Density functionals | Usage | Neon | Cations | Chemical properties | Helium | Physics - Materials Science
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2011, Volume 115, Issue 23, pp. 5735 - 5744
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2009, Volume 113, Issue 26, pp. 7521 - 7527
Density functional theory (DFT) with semilocal functionals such as the local-density and generalized gradients approximations predicts that the dissociative... 
Journal Article
Science, ISSN 0036-8075, 3/2004, Volume 303, Issue 5665, pp. 1849 - 1851
Rotary motion around a molecular axis has been controlled by simple electron transfer processes and by photoexcitation. The basis of the motion is... 
Molecules | Ligands | Molecular orbitals | Reports | Oxidation | Kinetics | Enantiomers | Carbon | Electrons | Photoexcitation | Vertices | ATP SYNTHASE | RESONANCE | MOLECULAR-STRUCTURE | MULTIDISCIPLINARY SCIENCES | CRYSTAL | SPECTRA | DERIVATIVES | STEPS | Molecular dynamics | Chemical properties | Electron transfer | Nanotechnology
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 05/2017, Volume 19, Issue 21, pp. 13488 - 13495
Single-photon Coulomb explosion of methanol is instigated using the broad bandwidth pulse achieved through high-order harmonics generation. Using 3D... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 5/2017, Volume 19, Issue 21, pp. 13488 - 13495
Single-photon Coulomb explosion of methanol is instigated using the broad bandwidth pulse achieved through high-order harmonics generation. Using 3D... 
FIELDS | SMALL MOLECULES | DOUBLE PHOTOIONIZATION SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | IONS | DOUBLE-PROTON-TRANSFER | FEMTOSECOND | SCALE | FRAGMENTATION | Harmonic generations | Coulomb friction | Methyl alcohol | Breaking | Imaging | Bandwidth | Explosions | Channels
Journal Article
Leibniz International Proceedings in Informatics, LIPIcs, ISSN 1868-8969, 03/2017, Volume 68
Conference Proceeding
Journal of Physical Chemistry A, ISSN 1089-5639, 07/2006, Volume 110, Issue 27, p. 8443
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2006, Volume 110, Issue 27, pp. 8443 - 8450
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 07/2009, Volume 113, Issue 26, p. 7521
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2009, Volume 113, Issue 26, pp. 7521 - 7527
Journal Article
Proceedings of the 37th ACM SIGMOD-SIGACT-SIGAI Symposium on principles of database systems, ISSN 1055-6338, 05/2018, Volume 2018, pp. 225 - 237
We investigate the complexity of computing an optimal repair of an inconsistent database, in the case where integrity constraints are Functional Dependencies... 
approximation | cardinality repairs | database cleaning | inconsistent databases | dichotomy | value repairs | functional dependencies | optimal repairs | Dichotomy | Value Repairs | Approximation | Functional Dependencies | Cardinality Repairs | Database Cleaning | Optimal Repairs | Inconsistent Databases
Conference Proceeding
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