A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions

Jiri Hostas; David Sigwalt; Marina Sekutor; Haresh Ajani; Matus Dubecky; Jan Rezac; Peter Y. Zavalij; Liping Cao; Christian Wohlschlager; Kata Mlinaric-Majerski; Lyle Isaacs; Robert Glaser; Pavel Hobza

doi:10.1002/chem.201601833

A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions

Jiri Hostas
, David Sigwalt
, Marina Sekutor
, Haresh Ajani
, Matus Dubecky
, Jan Rezac
, Peter Y. Zavalij
, Liping Cao
, Christian Wohlschlager
, Kata Mlinaric-Majerski
, Lyle Isaacs
, Robert Glaser
, Pavel Hobza

Institute of Organic Chemistry

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	17226-17238
Number of pages	13
Journal	Chemistry - A European Journal
Volume	22
Issue number	48
DOIs	https://doi.org/10.1002/chem.201601833
Publication status	Published - 21 Nov 2016

Fields of science

104 Chemistry
104021 Structural chemistry
104026 Spectroscopy
104015 Organic chemistry
104017 Physical chemistry
106002 Biochemistry
106041 Structural biology
301305 Medical chemistry

JKU Focus areas

Nano-, Bio- and Polymer-Systems: From Structure to Function
Engineering and Natural Sciences (in general)

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10.1002/chem.201601833

Cite this

Hostas, J., Sigwalt, D., Sekutor, M., Ajani, H., Dubecky, M., Rezac, J., Zavalij, P. Y., Cao, L., Wohlschlager, C., Mlinaric-Majerski, K., Isaacs, L., Glaser, R., & Hobza, P. (2016). A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions. Chemistry - A European Journal, 22(48), 17226-17238. https://doi.org/10.1002/chem.201601833

@article{630a86034d164883b2c1235e9a5e5828,

title = "A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions",

author = "Jiri Hostas and David Sigwalt and Marina Sekutor and Haresh Ajani and Matus Dubecky and Jan Rezac and Zavalij, \{Peter Y.\} and Liping Cao and Christian Wohlschlager and Kata Mlinaric-Majerski and Lyle Isaacs and Robert Glaser and Pavel Hobza",

year = "2016",

month = nov,

day = "21",

doi = "10.1002/chem.201601833",

language = "English",

volume = "22",

pages = "17226--17238",

journal = "Chemistry - A European Journal",

issn = "0947-6539",

publisher = "Wiley",

number = "48",

}

Hostas, J, Sigwalt, D, Sekutor, M, Ajani, H, Dubecky, M, Rezac, J, Zavalij, PY, Cao, L, Wohlschlager, C, Mlinaric-Majerski, K, Isaacs, L, Glaser, R & Hobza, P 2016, 'A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions', Chemistry - A European Journal, vol. 22, no. 48, pp. 17226-17238. https://doi.org/10.1002/chem.201601833

TY - JOUR

T1 - A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions

AU - Hostas, Jiri

AU - Sigwalt, David

AU - Sekutor, Marina

AU - Ajani, Haresh

AU - Dubecky, Matus

AU - Rezac, Jan

AU - Zavalij, Peter Y.

AU - Cao, Liping

AU - Wohlschlager, Christian

AU - Mlinaric-Majerski, Kata

AU - Isaacs, Lyle

AU - Glaser, Robert

AU - Hobza, Pavel

PY - 2016/11/21

Y1 - 2016/11/21

UR - https://www.scopus.com/pages/publications/84990975388

U2 - 10.1002/chem.201601833

DO - 10.1002/chem.201601833

M3 - Article

SN - 0947-6539

VL - 22

SP - 17226

EP - 17238

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 48

ER -

A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions

Fields of science

JKU Focus areas

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