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Refinado por: assunto: Chemistry remover assunto: Quantum Theory remover Models, Molecular remover
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11
Developing paradigms of chemical bonding : adaptive natural density partitioning
Developing paradigms of chemical bonding : adaptive natural density partitioning
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Developing paradigms of chemical bonding : adaptive natural density partitioning

ZUBAREV, Dmitry Yu ; BOLDYREV, Alexander I

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (34), p.5207-5217 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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12
Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study
Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study
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Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

Wu, Qunyan ; Zhang, Tian ; Peng, Qian ; Wang, Dong ; Shuai, Zhigang

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (12), p.5545-5552 [Periódico revisado por pares]

England

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13
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

CHAI, Jeng-Da ; HEAD-GORDON, Martin

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (44), p.6615-6620 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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14
Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction
Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction
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Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction

Grabowski, S awomir J

Physical chemistry chemical physics : PCCP, 2014-02, Vol.16 (5), p.1824-1834 [Periódico revisado por pares]

England

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15
On the Physical Nature of Halogen Bonds: A QTAIM Study
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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16
Dissecting Contact Mechanics from Quantum Interference in Single-Molecule Junctions of Stilbene Derivatives
Dissecting Contact Mechanics from Quantum Interference in Single-Molecule Junctions of Stilbene Derivatives
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Dissecting Contact Mechanics from Quantum Interference in Single-Molecule Junctions of Stilbene Derivatives

Aradhya, Sriharsha V ; Meisner, Jeffrey S ; Krikorian, Markrete ; Ahn, Seokhoon ; Parameswaran, Radha ; Steigerwald, Michael L ; Nuckolls, Colin ; Venkataraman, Latha

Nano letters, 2012-03, Vol.12 (3), p.1643-1647 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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17
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
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Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

Hansen, Andreas ; Liakos, Dimitrios G. ; Neese, Frank

The Journal of chemical physics, 2011-12, Vol.135 (21), p.214102-214102-20 [Periódico revisado por pares]

United States: American Institute of Physics

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18
Femtosecond quantum control of molecular dynamics in the condensed phase
Femtosecond quantum control of molecular dynamics in the condensed phase
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Femtosecond quantum control of molecular dynamics in the condensed phase

NUERNBERGER, Patrick ; VOGT, Gerhard ; BRIXNER, Tobias ; GERBER, Gustav

Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (20), p.2470-2497 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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19
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
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Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

Petrenko, Taras ; Kossmann, Simone ; Neese, Frank

The Journal of chemical physics, 2011-02, Vol.134 (5), p.054116-054116-14 [Periódico revisado por pares]

United States: American Institute of Physics

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20
Self-Assembly of Concentric Quantum Double Rings
Self-Assembly of Concentric Quantum Double Rings
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Self-Assembly of Concentric Quantum Double Rings

Mano, Takaaki ; Kuroda, Takashi ; Sanguinetti, Stefano ; Ochiai, Tetsuyuki ; Tateno, Takahiro ; Kim, Jongsu ; Noda, Takeshi ; Kawabe, Mitsuo ; Sakoda, Kazuaki ; Kido, Giyuu ; Koguchi, Nobuyuki

Nano letters, 2005-03, Vol.5 (3), p.425-428 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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