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chemistry, physical (12) 12
density-functional theory (8) 8
physics, atomic, molecular & chemical (7) 7
materials science, multidisciplinary (5) 5
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adsorption (3) 3
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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 C, ISSN 1932-7447, 05/2015, Volume 119, Issue 19, pp. 10427 - 10438
Experimental' measurements of the rate coefficient (k(app)) and apparent enthalpies and entropies of activation (Delta H-app arid Delta S-app) for alkane... 
LOCATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SORPTION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | AL DISTRIBUTION | QM/MM SIMULATIONS | STANDARD STATES | LIGHT ALKANES | ZSM-5 ZEOLITES | KINETICS | FRAMEWORK | FORCE-FIELD
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2013, Volume 117, Issue 24, pp. 12600 - 12611
Monomolecular reactions of alkanes in H-MFI were investigated by means of a dispersion-corrected density functional, ωB97X-D, combined with a hybrid quantum... 
NUDGED ELASTIC BAND | ACID | QUANTUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | VALIDATION | REACTIVITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | SIMULATIONS | DENSITY-FUNCTIONAL THEORY | SELECTIVITY | ZEOLITE
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 40, pp. 25602 - 25614
We employ density functional theory and energy decomposition analysis to probe the mechanism of CH activation in dioxo-dicopper complexes. The electrophilicity... 
INTRINSIC REACTION COORDINATE | PARTICULATE METHANE MONOOXYGENASE | O-O BOND | STABILITY ANALYSIS | MECHANISM | ALIPHATIC HYDROXYLATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | 2-STATE REACTIVITY | CHEMISTRY, PHYSICAL | TRANSITION-STATE | COPPER | HARTREE-FOCK
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 40, pp. 25602 - 25614
We employ density functional theory and energy decomposition analysis to probe the mechanism of CH activation in dioxo-dicopper complexes. The electrophilicity... 
INTRINSIC REACTION COORDINATE | PARTICULATE METHANE MONOOXYGENASE | O-O BOND | STABILITY ANALYSIS | MECHANISM | ALIPHATIC HYDROXYLATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | 2-STATE REACTIVITY | CHEMISTRY, PHYSICAL | TRANSITION-STATE | COPPER | HARTREE-FOCK
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 1802 - 1808
Wavefunction stability analysis is commonly applied to converged self-consistent field (SCF) solutions to verify whether the electronic energy is a local... 
quantum chemistry | Brueckner orbitals | orbital optimisation | stability analysis | density functional theory | CLUSTER DOUBLES MODEL | STATES | APPROXIMATION | HARTREE-FOCK EQUATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | UNRESTRICTED ORBITALS | MOLECULAR SYSTEMS | GAS | POINTS | HYBRID
Journal Article
Applied Catalysis A, General, ISSN 0926-860X, 10/2015, Volume 506, Issue C, pp. 25 - 32
Increased demand for light alkenes has motivated research on the catalytic dehydrogenation of the light alkanes and on understanding the role of catalyst... 
Propane dehydrogenation | Ethane dehydrogenation | Platinum | Bimetallic alloy | Catalyst deactivation | Tin | Iridium | HYDROGENOLYSIS | PERFORMANCE | SIZE | CHEMISTRY, PHYSICAL | ridium | ALKANE DEHYDROGENATION | ADSORPTION | SELECTIVE DEHYDROGENATION | SUPPORT | ENVIRONMENTAL SCIENCES | REFORMING CATALYSTS | PLATINUM-IRIDIUM CATALYSTS | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2012, Volume 8, Issue 12, pp. 5166 - 5174
Accurate and speedy determination of transition structures (TSs) is essential for computational studies on reaction pathways, particularly when the process... 
NUDGED ELASTIC BAND | STATIONARY-POINTS | QUANTUM | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FINDING SADDLE-POINTS | IMPLEMENTATION | PATHS | CHEMISTRY, PHYSICAL | GROWING STRING METHOD | OPTIMIZATION | SURFACES
Journal Article
PHYSICAL REVIEW B, ISSN 2469-9950, 07/2019, Volume 100, Issue 3, p. 035439
Journal Article
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