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Chemistry, ISSN 0947-6539, 12/2015, Volume 21, Issue 52, p. 19168
  The structural and electronic consequences of π-π and CH/π interactions in two alkoxy-substituted 1,8-bis- ((propyloxyphenyl)ethynyl)naphthalenes are... 
Geometry | Crystal structure
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, p. 1809
  We report the results of a joint theoretical and experimental investigation into the copolymerisation of acrylamides and acrylates with α-olefins in... 
Chemical industry | Acids
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2010, Volume 132, Issue 14
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
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2012, Volume 2, Issue 4, pp. 556 - 565
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and... 
DENSITY-FUNCTIONAL THEORIES | PERTURBATION-THEORY | WAVE-FUNCTIONS | SET | SUBSTITUTIONS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | COMPUTATION | MODEL | GAUSSIAN-2 | CHEMISTRY, MULTIDISCIPLINARY | COUPLED-CLUSTER THEORY | EXCITED-STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2010, Volume 132, Issue 14, pp. 144303 - 144303-10
The ability of coupled-cluster models to predict vertical excitation energies is tested on the electronic states of carbon-chain radicals of particular... 
Journal Article
Molecular Physics, ISSN 0026-8976, 04/2009, Volume 107, Issue 8-12, pp. 789 - 795
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 12/2015, Volume 21, Issue 52, pp. 19168 - 19175
The structural and electronic consequences of π–π and CH/π interactions in two alkoxy‐substituted 1,8‐bis‐ ((propyloxyphenyl)ethynyl)naphthalenes are explored... 
density functional calculations | stacking interactions | noncovalent interactions | substituent effects | pi interactions
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2008, Volume 112, Issue 25, pp. 5727 - 5733
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 04/2010, Volume 132, Issue 14, p. 144303
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/1999, Volume 110, Issue 11, pp. 5224 - 5230
Journal Article
CHEMISTRY-A EUROPEAN JOURNAL, ISSN 0947-6539, 12/2015, Volume 21, Issue 52, pp. 19168 - 19175
The structural and electronic consequences of pi-pi and C-H/pi interactions in two alkoxy-substituted 1,8-bis((propyloxyphenyl)ethynyl)naphthalenes are... 
N-CHANNEL | BENZENE | SEMICONDUCTORS | COMPLEXES | ENERGETICS | AROMATIC RINGS | stacking interactions | noncovalent interactions | SANDWICH | pi interactions | CHEMISTRY, MULTIDISCIPLINARY | density functional calculations | STACKING | LIQUID-CRYSTALS | POLYMER | substituent effects | Competition | Phenyls | Computation | Analogue | Electronics | Chains (polymeric) | Crystal structure | Bearing
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2002, Volume 366, Issue 5, pp. 611 - 622
We report an extension of the local correlation concept to electronically excited states via the equation-of-motion coupled cluster singles and doubles... 
ATOMIC ORBITAL BASIS | SPACE | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | SUBSTITUTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MODEL | ELECTRON CORRELATION METHODS
Journal Article