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Refinado por: assunto: Chemistry remover assunto: Quantum Theory remover Molecular Conformation remover Models, Molecular remover
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Anti-resonance features of destructive quantum interference in single-molecule thiophene junctions achieved by electrochemical gating
Anti-resonance features of destructive quantum interference in single-molecule thiophene junctions achieved by electrochemical gating
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Anti-resonance features of destructive quantum interference in single-molecule thiophene junctions achieved by electrochemical gating

Bai, Jie ; Daaoub, Abdalghani ; Sangtarash, Sara ; Li, Xiaohui ; Tang, Yongxiang ; Zou, Qi ; Sadeghi, Hatef ; Liu, Shuai ; Huang, Xiaojuan ; Tan, Zhibing ; Liu, Junyang ; Yang, Yang ; Shi, Jia ; Mészáros, Gábor ; Chen, Wenbo ; Lambert, Colin ; Hong, Wenjing

Nature materials, 2019-04, Vol.18 (4), p.364-369 [Periódico revisado por pares]

England: Nature Publishing Group

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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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3
Infrared Spectra of the 1‑Pyridinium (C5H5NH+) Cation and Pyridinyl (C5H5NH and 4‑C5H6N) Radicals Isolated in Solid para-Hydrogen
Infrared Spectra of the 1‑Pyridinium (C5H5NH+) Cation and Pyridinyl (C5H5NH and 4‑C5H6N) Radicals Isolated in Solid para-Hydrogen
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Infrared Spectra of the 1‑Pyridinium (C5H5NH+) Cation and Pyridinyl (C5H5NH and 4‑C5H6N) Radicals Isolated in Solid para-Hydrogen

Golec, Barbara ; Das, Prasanta ; Bahou, Mohammed ; Lee, Yuan-Pern

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (50), p.13680-13690 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Coupled Large Amplitude Motions: A Case Study of the Dimethylbenzaldehyde Isomers
Coupled Large Amplitude Motions: A Case Study of the Dimethylbenzaldehyde Isomers
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Coupled Large Amplitude Motions: A Case Study of the Dimethylbenzaldehyde Isomers

Tudorie, M ; Kleiner, I ; Jahn, M ; Grabow, J.-U ; Goubet, M ; Pirali, O

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (50), p.13636-13647 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline
A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline
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A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline

Zhao, Jinfeng ; Chen, Junsheng ; Cui, Yanling ; Wang, Jing ; Xia, Lixin ; Dai, Yumei ; Song, Peng ; Ma, Fengcai

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (2), p.1142-115 [Periódico revisado por pares]

England

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6
Structural and Electronic Properties of Fluorographene
Structural and Electronic Properties of Fluorographene
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Structural and Electronic Properties of Fluorographene

Samarakoon, Duminda K. ; Chen, Zhifan ; Nicolas, Chantel ; Wang, Xiao-Qian

Small (Weinheim an der Bergstrasse, Germany), 2011-04, Vol.7 (7), p.965-969 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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7
Role of Fluorophore–Metal Interaction in Photoinduced Electron Transfer (PET) Sensors: Time-Dependent Density Functional Theory (TDDFT) Study
Role of Fluorophore–Metal Interaction in Photoinduced Electron Transfer (PET) Sensors: Time-Dependent Density Functional Theory (TDDFT) Study
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Role of Fluorophore–Metal Interaction in Photoinduced Electron Transfer (PET) Sensors: Time-Dependent Density Functional Theory (TDDFT) Study

Lee, Hyunjung ; Hancock, Robert D ; Lee, Hee-Seung

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (50), p.13345-13355 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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8
A first-principles study of pristine and Al-doped activated carbon interacting with 5-Fluorouracil anticancer drug
A first-principles study of pristine and Al-doped activated carbon interacting with 5-Fluorouracil anticancer drug
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A first-principles study of pristine and Al-doped activated carbon interacting with 5-Fluorouracil anticancer drug

Román, G. ; Noseda Grau, E. ; Díaz Compañy, A. ; Brizuela, G. ; Juan, A. ; Simonetti, S.

The European physical journal. E, Soft matter and biological physics, 2018-09, Vol.41 (9), p.107-6, Article 107 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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9
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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10
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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