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Results of search for 'copydate:"2014"', page 49398 of 49497
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Chen, Wei
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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
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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
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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
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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
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20151222
In:
Journal of chemical theory and computation
vol. 10
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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
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20151222
In:
Journal of chemical theory and computation
vol. 10
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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
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20151222
In:
Journal of chemical theory and computation
vol. 10
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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