Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory

Enrico Tapavicza; I-Chun Lin; O. Anatole von Lilienfeld; Ivano Tavernelli; Maurício D. Coutinho-Neto; Ursula Rothlisberger

doi:10.1021/ct700049s

Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct700049s ◽

2007 ◽

Vol 3 (5) ◽

pp. 1673-1679 ◽

Cited By ~ 57

Author(s):

Enrico Tapavicza ◽

I-Chun Lin ◽

O. Anatole von Lilienfeld ◽

Ivano Tavernelli ◽

Maurício D. Coutinho-Neto ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Aromatic Carbon ◽

Carbon Compounds ◽

Weakly Bonded Complexes ◽

Bonded Complexes

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Theoretical molecular structures for partially bonded complexes of trimethylamine with SO2 and SO3: ab initio and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00262-2 ◽

2002 ◽

Vol 594 (3) ◽

pp. 147-156 ◽

Cited By ~ 5

Author(s):

Jaebum Choo ◽

Sunghwan Kim ◽

Younghi Kwon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Structures ◽

Functional Theory ◽

Bonded Complexes

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NMR Properties of Platinum?Thallium Bonded Complexes: Analysis of Relativistic Density Functional Theory Results

ChemInform ◽

10.1002/chin.200505233 ◽

2005 ◽

Vol 36 (5) ◽

Author(s):

Boris le Guennic ◽

Kazuko Matsumoto ◽

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Nmr Properties ◽

Bonded Complexes

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The Physical and Electronic Structure of M2 Quadruply Bonded Complexes: A Density Functional Theory Study

Journal of Cluster Science ◽

10.1007/s10876-006-0074-9 ◽

2006 ◽

Vol 18 (1) ◽

pp. 27-49 ◽

Cited By ~ 10

Author(s):

Malcolm H. Chisholm ◽

Jason S. D’Acchioli ◽

Christopher M. Hadad

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bonded Complexes ◽

Quadruply Bonded Complexes

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Multiply hydrogen bonded complexes in ether systems: combining experiments with density functional theory calculations

International Journal of Mass Spectrometry ◽

10.1016/s1387-3806(99)00123-2 ◽

2000 ◽

Vol 194 (2-3) ◽

pp. 93-101 ◽

Cited By ~ 3

Author(s):

Chuanbao Zhu ◽

Yun Ling ◽

Wan Yong Feng ◽

Chava Lifshitz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Bonded Complexes ◽

Hydrogen Bonded

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NMR properties of platinumthallium bonded complexes: analysis of relativistic density functional theory results

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1450 ◽

2004 ◽

Vol 42 (S1) ◽

pp. S99-S116 ◽

Cited By ~ 37

Author(s):

Boris Le Guennic ◽

Kazuko Matsumoto ◽

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Nmr Properties ◽

Bonded Complexes

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Study of some hydrogen bonded complexes in polar media using density functional theory and SCRF calculations

10.1063/1.47870 ◽

1995 ◽

Author(s):

Y. Jeanvoine ◽

F. Bohr ◽

M. F. Ruiz-López

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Polar Media ◽

Bonded Complexes ◽

Hydrogen Bonded

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Density functional theory study on hydrogen-bonded complexes of adenine with polyformamide molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.21626 ◽

2008 ◽

Vol 108 (7) ◽

pp. 1287-1293 ◽

Cited By ~ 6

Author(s):

Ke Tang ◽

Haitao Sun ◽

Zhengyu Zhou ◽

Zhizhong Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bonded Complexes ◽

Hydrogen Bonded

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Density functional theory investigation of inter and intramolecular hydrogen bonded complexes of 2-ethanolamine with water

Chemical Data Collections ◽

10.1016/j.cdc.2017.09.004 ◽

2017 ◽

Vol 11-12 ◽

pp. 183-198 ◽

Cited By ~ 1

Author(s):

Mridula Guin ◽

Anant N. Nayak ◽

Netkal M. Made Gowda

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Intramolecular Hydrogen ◽

Bonded Complexes ◽

Hydrogen Bonded

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Time-dependent density functional theory study on the absorption spectrum of Coumarin 102 and its hydrogen-bonded complexes

Journal of Computational Chemistry ◽

10.1002/jcc.21632 ◽

2010 ◽

Vol 32 (3) ◽

pp. 545-553 ◽

Cited By ~ 23

Author(s):

Wenwei Zhao ◽

Yihong Ding ◽

Qiying Xia

Keyword(s):

Density Functional Theory ◽

Absorption Spectrum ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Coumarin 102 ◽

Dependent Density ◽

Bonded Complexes ◽

Hydrogen Bonded

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Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00139 ◽

2019 ◽

Vol 15 (6) ◽

pp. 3570-3579 ◽

Cited By ~ 4

Author(s):

Robert Zaleśny ◽

Miroslav Medved’ ◽

Sebastian P. Sitkiewicz ◽

Eduard Matito ◽

Josep M. Luis

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

High Order ◽

Electric Properties ◽

Functional Theory ◽

Bonded Complexes ◽

Hydrogen Bonded

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