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1
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
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Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

Lu, Tian ; Chen, Feiwu

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3100-3108 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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MXene: A New Family of Promising Hydrogen Storage Medium
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MXene: A New Family of Promising Hydrogen Storage Medium

Hu, Qianku ; Sun, Dandan ; Wu, Qinghua ; Wang, Haiyan ; Wang, Libo ; Liu, Baozhong ; Zhou, Aiguo ; He, Julong

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14253-14260 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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3
Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs
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Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs

Leitl, Markus J ; Küchle, Fritz-Robert ; Mayer, Hermann A ; Wesemann, Lars ; Yersin, Hartmut

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11823-11836 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Brandenburg, Jan Gerit ; Alessio, Maristella ; Civalleri, Bartolomeo ; Peintinger, Michael F ; Bredow, Thomas ; Grimme, Stefan

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (38), p.9282-9292 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
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Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

DILABIO, Gino A ; JOHNSON, Erin R ; OTERO-DE-LA-ROZA, Alberto

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (31), p.12821-12828 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections
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A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

Morawietz, Tobias ; Behler, Jörg

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7356-7366 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
On the Physical Nature of Halogen Bonds: A QTAIM Study
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On the Physical Nature of Halogen Bonds: A QTAIM Study

Syzgantseva, Olga A ; Tognetti, Vincent ; Joubert, Laurent

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (36), p.8969-8980 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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8
Atmospheric Significance of Water Clusters and Ozone–Water Complexes
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Atmospheric Significance of Water Clusters and Ozone–Water Complexes

Anglada, Josep M ; Hoffman, Gerald J ; Slipchenko, Lyudmila V ; M.Costa, Marilia ; Ruiz-López, Manuel F ; Francisco, Joseph S

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10381-10396 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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9
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
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Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

McDaniel, Jesse G ; Schmidt, J.R

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2053-2066 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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10
Solvent-Induced Luminescence Quenching: Static and Time-Resolved X‑Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex
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Solvent-Induced Luminescence Quenching: Static and Time-Resolved X‑Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

Penfold, T. J ; Karlsson, S ; Capano, G ; Lima, F. A ; Rittmann, J ; Reinhard, M ; Rittmann-Frank, M. H ; Braem, O ; Baranoff, E ; Abela, R ; Tavernelli, I ; Rothlisberger, U ; Milne, C. J ; Chergui, M

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (22), p.4591-4601 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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