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	987941.	Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study. [electronic resource] by Ding, Lina Chung, Lung Wa Morokuma, Keiji Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987942.	Optical Signatures of OBO Fluorophores: A Theoretical Analysis. [electronic resource] by Chibani, Siwar Charaf-Eddin, Azzam Mennucci, Benedetta Le Guennic, Boris Jacquemin, Denis Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987943.	Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. [electronic resource] by Roskop, Luke B Kong, Liguo Valeev, Edward F Gordon, Mark S Windus, Theresa L Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987944.	Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots. [electronic resource] by Azpiroz, Jon M Ugalde, Jesus M Infante, Ivan Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987945.	Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations. [electronic resource] by Luo, Sijie Averkiev, Boris Yang, Ke R Xu, Xuefei Truhlar, Donald G Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987946.	On the Innocence of Bipyridine Ligands: How Well Do DFT Functionals Fare for These Challenging Spin Systems? [electronic resource] by Milko, Petr Iron, Mark A Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987947.	Energy Diagrams for Water Oxidation in Photosystem II Using Different Density Functionals. [electronic resource] by Siegbahn, Per E M Blomberg, Margareta R A Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987948.	The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One. [electronic resource] by Reta Mañeru, Daniel Pal, Arun K Moreira, Ibério de P R Datta, Sambhu N Illas, Francesc Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987949.	On the Sensitivity of Peptide Nucleic Acid Duplex Formation and Crystal Dissolution to a Variation of Force-Field Parameters. [electronic resource] by Bachmann, Stephan J Lin, Zhixiong Stafforst, Thorsten van Gunsteren, Wilfred F Dolenc, Jožica Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987950.	Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach. [electronic resource] by Boulanger, Paul Jacquemin, Denis Duchemin, Ivan Blase, Xavier Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987951.	Nature Utilizes Unusual High London Dispersion Interactions for Compact Membranes Composed of Molecular Ladders. [electronic resource] by Wagner, J Philipp Schreiner, Peter R Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987952.	Erratum to "S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures". [electronic resource] by Řezáč, Jan Riley, Kevin E Hobza, Pavel Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987953.	Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry. [electronic resource] by Rappoport, Dmitrij Galvin, Cooper J Zubarev, Dmitry Yu Aspuru-Guzik, Alán Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987954.	Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi. [electronic resource] by Leang, Sarom S Rendell, Alistair P Gordon, Mark S Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987955.	Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz. [electronic resource] by Zen, Andrea Coccia, Emanuele Luo, Ye Sorella, Sandro Guidoni, Leonardo Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987956.	GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations. [electronic resource] by Duke, Robert E Starovoytov, Oleg N Piquemal, Jean-Philip Cisneros, G Andrés Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987957.	Origin of the Red Shift for the Lowest Singlet π → π* Charge-Transfer Absorption of p-Nitroaniline in Supercritical CO2. [electronic resource] by Hidalgo, Marcelo Rivelino, Roberto Canuto, Sylvio Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987958.	Determination of Signaling Pathways in Proteins through Network Theory: Importance of the Topology. [electronic resource] by Ribeiro, Andre A S T Ortiz, Vanessa Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987959.	Construction of the B88 Exchange-Energy Functional in Two Dimensions. [electronic resource] by Vilhena, J G Räsänen, E Marques, M A L Pittalis, S Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	987960.	Quantitative Predictions of the Interfacial Tensions of Liquid-Liquid Interfaces through Atomistic and Coarse Grained Models. [electronic resource] by Neyt, Jean-Claude Wender, Aurélie Lachet, Véronique Ghoufi, Aziz Malfreyt, Patrice Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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