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21

Thermodynamic analysis of enzyme enantioselectivity: a statistical approach by means of new differential HybridMIF descriptors

by FERRARIO, VALERIO, EBERT, CYNTHIA, GARDOSSI, Lucia, Foscato M.
Published in Biocatalysis and Biotransformation (2013)
Subjects: “...computational chemistry...”

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22

grimme-lab/xtb: xtb version 6.6.1 ...

by Grimme, Stefan, Bannwarth, Christoph, Ehlert, Sebastian
Published in Global Health Action (2023)
Subjects: “...computational-chemistry...”

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Software
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23

grimme-lab/xtb: xtb version 6.5.0 ...

by Grimme, Stefan, Bannwarth, Christoph, Ehlert, Sebastian
Published 2022
Subjects: “...computational-chemistry...”

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24

grimme-lab/xtb: xtb version 6.5.1 ...

by Grimme, Stefan, Bannwarth, Christoph, Ehlert, Sebastian
Published 2022
Subjects: “...computational-chemistry...”

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25

grimme-lab/xtb: xtb version 6.6.1 ...

by Grimme, Stefan, Bannwarth, Christoph, Ehlert, Sebastian
Published 2023
Subjects: “...computational-chemistry...”

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26

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

by Duvan Gonzalez (10942565), Luis Macaya (10942574), Esteban Vöhringer-Martinez (4751928)
Published 2021
Subjects: “...Computational Chemistry and Modeling...”

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Report
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27

Accurate rate prediction for homogeneous nucleation of methane hydrate at moderate supersaturation-

by Wadhawan, Arjun
Published 2020
Subjects: “...30799 Theoretical and Computational Chemistry not elsewhere classified...”

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28

Accurate rate prediction for homogeneous nucleation of methane hydrate at moderate supersaturation-

by Wadhawan, Arjun
Published 2020
Subjects: “...30799 Theoretical and Computational Chemistry not elsewhere classified...”

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29

Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"

by Felix Plasser
Published 2019
Subjects: “...Computational Chemistry...”

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Dataset
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30

An integrated platform for automatic design and screening of virtual mutants based on 3D-QSAR analysis

by FERRARIO, VALERIO, EBERT, CYNTHIA, GARDOSSI, Lucia, Svendsen A., Besenmatter W.
Published in Journal of Molecular Catalysis B: Enzymatic (2014)
Subjects: “...computational chemistry...”

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31

Toluene PBE0 dataset (1000 points)

by Max Pinheiro (101225), Fuchun Ge (6550595), Nicolas Ferré (1299951), Pavlo O. Dral (6981281), Mario Barbatti (9665075)
Published 2021
Subjects: “...Computational Chemistry...”

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Dataset
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32

Modeling the structure and dynamics of gamma-crystallins and their cataract-related variants

by Wong, Eric
Published 2018
Subjects: “...Computational chemistry...”

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Other/Unknown Material
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33

Modeling the structure and dynamics of gamma-crystallins and their cataract-related variants

by Wong, Eric
Published 2018
Subjects: “...Computational chemistry...”

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Doctoral or Postdoctoral Thesis
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34

In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB

by Martin R. Hediger, Luca De Vico, Julie B. Rannes, Christian Jäckel, Werner Besenmatter, Allan Svendsen, Jan H. Jensen
Published in PeerJ (2013)
Subjects: “...Computational Chemistry...”

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35

Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach

by Galmés, Miquel À, García-Junceda, Eduardo, Świderek, Katarzyna, Moliner, Vicent
Published in ACS Catalysis (2020)
Subjects: “...computational chemistry...”

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36

Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach

by Galmés, Miquel A., García-Junceda, Eduardo, Świderek, Katarzyna, Moliner, Vicent
Published in ACS Catalysis (2020)
Subjects: “...Computational chemistry...”

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Article in Journal/Newspaper
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37

Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition

by Di Profio, Pietro, Canale, Valentino, Marvulli, Francesca, Zappacosta, Romina, Fontana, Antonella, Siani, Gabriella, Germani, Raimondo
Published in Journal of Chemometrics (2018)
Subjects: “...Computational chemistry...”

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38

Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition

by Di Profio, Pietro, Canale, Valentino, Marvulli, Francesca, Zappacosta, Romina, Fontana, Antonella, Siani, Gabriella, Germani, Raimondo
Published in Journal of Chemometrics (2018)
Subjects: “...Computational chemistry...”

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39

Multiphase chemistry in the troposphere: It all starts … and ends … with gases

by Finlayson‐Pitts, Barbara J
Published 2019
Subjects: “...Theoretical and Computational Chemistry...”

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40

Avances en el estudio cinético teórico de las reacciones de Intermediarios de Criegee derivados de la ozonólisis de alquenos con distintas especies atmosféricas

by Villarreal, Valentín
Published 2022
Subjects: “...Computational chemistry...”

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Conference Object