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Journal articles on the topic 'Molecular mechanics and quantum-chemical calculations'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

Ågren, Hans, Ignat Harczuk, and Olav Vahtras. "Decomposition of molecular properties." Physical Chemistry Chemical Physics 21, no. 5 (2019): 2251–70. http://dx.doi.org/10.1039/c8cp04340j.

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We review recent work on property decomposition techniques using quantum chemical methods and discuss some topical applications in terms of quantum mechanics-molecular mechanics calculations and the constructing of properties of large molecules and clusters.

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2

Cournia, Zoe, A. C. Vaiana, G. M. Ullmann, and J. C. Smith. "Derivation of a molecular mechanics force field for cholesterol." Pure and Applied Chemistry 76, no. 1 (2004): 189–96. http://dx.doi.org/10.1351/pac200476010189.

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As a necessary step toward realistic cholesterol:biomembrane simulations, we have derived CHARMM molecular mechanics force-field parameters for cholesterol. For the parametrization we use an automated method that involves fitting the molecular mechanics potential to both vibrational frequencies and eigenvector projections derived from quantum chemical calculations. Results for another polycyclic molecule, rhodamine 6G, are also given. The usefulness of the method is thus demonstrated by the use of reference data from two molecules at different levels of theory. The frequency-matching plots for

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3

Dyekjær, Jane, Kjeld Rasmussen, and Svava Jónsdóttir. "QSPR models based on molecular mechanics and quantum chemical calculations." Journal of Molecular Modeling 8, no. 9 (2002): 277–89. http://dx.doi.org/10.1007/s00894-002-0096-7.

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4

Friedemann, R., and W. Uslar. "Quantum chemical and molecular mechanics calculations on the thiamine pyrophosphate system." Journal of Molecular Structure: THEOCHEM 181, no. 3-4 (1988): 401–10. http://dx.doi.org/10.1016/0166-1280(88)80506-2.

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5

Lin, Hai, Yan Zhao, Oksana Tishchenko, and Donald G. Truhlar. "Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations." Journal of Chemical Theory and Computation 2, no. 5 (2006): 1237–54. http://dx.doi.org/10.1021/ct600171u.

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6

Bak, K. L., A. Halkier, P. Jørgensen, J. Olsen, T. Helgaker, and W. Klopper. "Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations." Journal of Molecular Structure 567-568 (June 2001): 375–84. http://dx.doi.org/10.1016/s0022-2860(01)00566-x.

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7

Jin, Xinsheng, Tong Zhu, John Z. H. Zhang, and Xiao He. "A systematic study on RNA NMR chemical shift calculation based on the automated fragmentation QM/MM approach." RSC Advances 6, no. 110 (2016): 108590–602. http://dx.doi.org/10.1039/c6ra22518g.

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8

Aksenenko, E. V., and Yu I. Tarasevich. "Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface." Adsorption Science & Technology 14, no. 6 (1996): 383–91. http://dx.doi.org/10.1177/026361749601400606.

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Quantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are in reasonable agreement with available experimental data indicates the capability of the methods used to describe the properties of such adsorption systems.

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9

Rekis, Toms. "Disorder in molecular crystals justified with the help of statistical mechanics: a case of two enantiomer solid solutions." CrystEngComm 21, no. 21 (2019): 3356–62. http://dx.doi.org/10.1039/c9ce00347a.

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10

Kravitz, Joslyn Yudenfreund, Vincent L. Pecoraro, and Heather A. Carlson. "Quantum Mechanics/Molecular Mechanics Calculations of the Vanadium Dependent Chloroperoxidase." Journal of Chemical Theory and Computation 1, no. 6 (2005): 1265–74. http://dx.doi.org/10.1021/ct050132o.

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11

Mahboub, Radia, and Samira Louhibi. "Molecular and Semi-Empirical Mechanic Studies of Copper-Histamine Chloride Complex." International Letters of Chemistry, Physics and Astronomy 64 (February 2016): 34–44. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.64.34.

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In the present work, we describe and characterized the molecular structure and molecular orbital of Cu (His)Cl2 by two methods: molecular mechanic and semi-empirical PM3 simulations. First, we determine the geometry structural properties of the Cu (Hist)Cl2 complex by molecular mechanic method. Then we compare the calculations method with the experimental data of Cu (His)Cl2 crystal complex. We find that the optimized parameters obtained by MM method are in good agreement with those observed experimentally. After, we evaluate the quantum chemical parameters using PM3 simulations and we discuss

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12

Ryde, Ulf. "Combined quantum and molecular mechanics calculations on metalloproteins." Current Opinion in Chemical Biology 7, no. 1 (2003): 136–42. http://dx.doi.org/10.1016/s1367-5931(02)00016-9.

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13

Abedini, Mohamood, Mohammad Izadyar, and Ali Nakhaeipour. "Different Aspects of Single Wall Carbon Nanotube Functionalization by Aniline Adsorption; Quantum Mechanics/Molecular Mechanics Study." Journal of Nano Research 32 (May 2015): 1–16. http://dx.doi.org/10.4028/www.scientific.net/jnanor.32.1.

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In this research, kinetics and mechanism of aniline adsorption on different single-walled carbon nanotubes (SWCNT) was investigated, using 2-layer ONIOM (Our own N-layered Integrated molecular Orbital and molecular Mechanics) method at the ONIOM (B3LYP/6-31G (d);UFF) level. Various orientations of aniline relative to the carbon nanotube surface were investigated. To investigate the adsorption of aniline, three models including open-ended (model 1), cap-ended (model 2) and 1-cap-ended (model 3) SWCNT have been modeled. Calculated activation energies of adsorption showed that model 2 has the low

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14

Moreira, Cátia, Maria J. Ramos, and Pedro Alexandrino Fernandes. "Reaction Mechanism ofMycobacterium TuberculosisGlutamine Synthetase Using Quantum Mechanics/Molecular Mechanics Calculations." Chemistry - A European Journal 22, no. 27 (2016): 9218–25. http://dx.doi.org/10.1002/chem.201600305.

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15

Barra de Oliveira, Daniel Augusto. "The correlation between electronic structure and antitumor activity of a seletive focal adhesion kinase inhibitors." Eclética Química Journal 43, no. 3 (2018): 10. http://dx.doi.org/10.26850/1678-4618eqj.v43.3.2018.p10-18.

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Focal Adhesion Kinase (FAK) is a non-tyrosine kinase responsible to phosphorylate other enzymes associated with signal transduction. This biochemical process plays an important role to control cancer. FAK is found overexpressed in the organism during metastasis. Since FAK may be involved in the invasion and metastasis of cancer, novel molecules based on drug design have been synthesized over the past few years. The inhibitors are designed to mimic the natural substrate which is the ATP molecule. This work studied the hydrogen bonds performed between inhibitors and FAK and other electronic prop

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16

Terenzi, Alessio, Riccardo Bonsignore, Angelo Spinello, et al. "Selective G-quadruplex stabilizers: Schiff-base metal complexes with anticancer activity." RSC Adv. 4, no. 63 (2014): 33245–56. http://dx.doi.org/10.1039/c4ra05355a.

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17

Tamulis, Arvydas, Vykintas Tamulis, and Aiste Ziriakoviene. "Quantum Mechanical Design of Molecular Computers Elements Suitable for Self-Assembling to Quantum Computing Living Systems." Solid State Phenomena 97-98 (April 2004): 173–80. http://dx.doi.org/10.4028/www.scientific.net/ssp.97-98.173.

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There are presented logic gates of molecular electronics digital computers. Maximal length of these molecular electronics digital logic gates are no more than four nanometers and maximal width 2.5 nm. The results of light induced internal molecular motions in azo-dyes molecules have been used for the design of light driven logically controlled (OR, AND) molecular machines composed from organic photoactive electron donor dithieno[3,2-b:2',3'-d]thiophene and ferrocene molecules, electron accepting tetracyano-indane molecule, and moving azo-benzene molecular fragment. Density functional theory (D

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18

Groenhof, Gerrit. "Solving Chemical Problems with a Mixture of Quantum-Mechanical and Molecular Mechanics Calculations: Nobel Prize in Chemistry 2013." Angewandte Chemie International Edition 52, no. 48 (2013): 12489–91. http://dx.doi.org/10.1002/anie.201309174.

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19

Grigorenko, B. L., I. V. Polyakov, A. P. Savitskii, and A. V. Nemukhina. "Structural forms of green fluorescent protein by quantum mechanics/molecular mechanics calculations." Russian Chemical Bulletin 59, no. 1 (2010): 61–65. http://dx.doi.org/10.1007/s11172-010-0045-z.

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20

Raja, G., K. Saravanan, and S. Sivakumar. "Molecular and Electronic Structure of 1-Naphtol : Ab Initio Molecular Orbital and Density Functional Study." Applied Mechanics and Materials 110-116 (October 2011): 1862–69. http://dx.doi.org/10.4028/www.scientific.net/amm.110-116.1862.

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The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FT- IR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a xnormal mode analysis was performed to assign the various fundamental frequencies according to the total energy distribution (TED). The vibrational spectra were interpreted, with the aid of normal coordinate

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21

Dyekjær, Jane Dannow, and Svava Ósk Jónsdóttir. "QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations." Carbohydrate Research 339, no. 2 (2004): 269–80. http://dx.doi.org/10.1016/j.carres.2003.09.025.

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22

De Luca, G., E. Tocci, and E. Drioli. "Quantum and molecular mechanics calculations on modified silica nano ring." Journal of Molecular Structure 739, no. 1-3 (2005): 163–72. http://dx.doi.org/10.1016/j.molstruc.2004.05.042.

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23

Friesner, R. "How iron-containing proteins control dioxygen chemistry: a detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations." Coordination Chemistry Reviews 238-239 (March 2003): 267–90. http://dx.doi.org/10.1016/s0010-8545(02)00284-9.

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24

Zhang, Pan, Lin Shen, and Weitao Yang. "Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models." Journal of Physical Chemistry B 123, no. 4 (2018): 901–8. http://dx.doi.org/10.1021/acs.jpcb.8b11905.

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25

Malaspina, Lorraine A., Alessandro Genoni, and Simon Grabowsky. "lamaGOET: an interface for quantum crystallography." Journal of Applied Crystallography 54, no. 3 (2021): 987–95. http://dx.doi.org/10.1107/s1600576721002545.

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In quantum crystallography, theoretical calculations and crystallographic refinements are closely intertwined. This means that the employed software must be able to perform both quantum-mechanical calculations and crystallographic least-squares refinements. So far, the program Tonto is the only one able to do that. The lamaGOET interface described herein deals with this issue since it interfaces dedicated quantum-chemical software (the widely used Gaussian package and the specialized ELMOdb program) with the refinement capabilities of Tonto. Three different flavours of quantum-crystallographic

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26

Zhang, Qing, and Zexing Cao. "Packing Effect on Light Emission of Naphthyridine-Based Luminophor: Insights from Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations." Journal of Physical Chemistry B 125, no. 11 (2021): 3005–13. http://dx.doi.org/10.1021/acs.jpcb.1c01557.

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27

Weniger, Ernst Joachim. "Nonlinear sequence transformations: A computational tool for quantum mechanical and quantum chemical calculations." International Journal of Quantum Chemistry 57, no. 3 (1996): 265–80. http://dx.doi.org/10.1002/(sici)1097-461x(1996)57:3<265::aid-qua1>3.0.co;2-w.

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28

Reimers, Jeffrey R., Dwi Panduwinata, Johan Visser, et al. "A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers." Proceedings of the National Academy of Sciences 112, no. 45 (2015): E6101—E6110. http://dx.doi.org/10.1073/pnas.1516984112.

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Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal

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29

Maranganti, R., and P. Sharma. "Revisiting quantum notions of stress." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 466, no. 2119 (2010): 2097–116. http://dx.doi.org/10.1098/rspa.2009.0636.

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An important aspect of multi-scale modelling of materials is to link continuum concepts, such as fields, to the underlying discrete microscopic behaviour in a seamless manner. With the growing importance of atomistic calculations to understand material behaviour, reconciling continuum and discrete concepts is necessary to interpret molecular and quantum-mechanical simulations. In this work, we provide a quantum-mechanical framework to a distinctly continuum quantity: mechanical stress. While the concept of the global macroscopic stress tensor in quantum mechanics has been well established, the

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30

Kamiński, Radosław, Katarzyna N. Jarzembska, and Sławomir Domagała. "CLUSTERGEN: a program for molecular cluster generation from crystallographic data." Journal of Applied Crystallography 46, no. 2 (2013): 540–43. http://dx.doi.org/10.1107/s0021889813002173.

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A new program,CLUSTERGEN, for molecular cluster generation is introduced.CLUSTERGENprovides the quantum mechanics/molecular mechanics (QM/MM) input files for program packages such asADF[Baerendset al.(2012). Vrije Universiteit, Amsterdam, The Netherlands] andGAUSSIAN[Frischet al.(2009). Gaussian Inc., Pittsburgh, Pennsylvania, USA]. Additionally, it prints out a standardCRYSTAL[Dovesiet al.(2009). University of Turin, Italy] input and, in general, facilitates file-format manipulation. TheCLUSTERGENprogram is supported by an extensive manual and a user-friendly graphical interface. The code is

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31

Jaidann, Mounir, Hakima Abou-Rachid, Amal Bouamoul, and Josee Brisson. "NOVEL APPROACH TO MAKE HUGONIOT PREDICTIONS: QUANTUM MECHANICS/MOLECULAR DYNAMICS CALCULATIONS." International Journal of Energetic Materials and Chemical Propulsion 15, no. 2 (2016): 89–111. http://dx.doi.org/10.1615/intjenergeticmaterialschemprop.2015014109.

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32

Chantawansri, Tanya L., Timothy W. Sirk, Edward F. C. Byrd, Jan W. Andzelm, and Betsy M. Rice. "Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics." Journal of Chemical Physics 137, no. 20 (2012): 204901. http://dx.doi.org/10.1063/1.4767394.

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33

Speelman, Amy L., Aurora Muñoz-Losa, Katie L. Hinkle, Darren B. VanBeek, Benedetta Mennucci, and Brent P. Krueger. "Using Molecular Dynamics and Quantum Mechanics Calculations To Model Fluorescence Observables." Journal of Physical Chemistry A 115, no. 16 (2011): 3997–4008. http://dx.doi.org/10.1021/jp1095344.

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34

Massa, Lou, Lulu Huang, and Cherif Matta. "Drug target interaction by KEM of Quantum Crystallography." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C967. http://dx.doi.org/10.1107/s2053273314090329.

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It is possible to use the full power of ab initio quantum mechanics in application to the interaction of drugs and their molecular targets. Two things advance this perspective: (i) the use of parallel supercomputers, and (ii) the discovery of a quantum formalism called quantum crystallography and the use of quantum kernels, a method that is well suited for parallel computation. The calculations are simplified by adopting an acceptable approximation that allows a full biological molecule to be represented by smaller "kernels"of atoms. The KEM is suggestive that problems in the rational design o

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35

Yokogawa, Daisuke, Hirofumi Sato, Sergey Gusarov, and Andriy Kovalenko. "Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory." Canadian Journal of Chemistry 87, no. 12 (2009): 1727–32. http://dx.doi.org/10.1139/v09-131.

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We have developed an additive spherical site potential for exchange-repulsion energy by applying the local density approximation in Hilbert space, the local-site approximation, and the s-type auxiliary basis set to the equation derived from intermolecular perturbation theory. The method efficiently addresses the decomposition of molecular interactions derived from quantum chemistry into additive spherical site potentials, required as force field input in a statistical-mechanical, reference interaction site model (RISM and 3D-RISM), molecular theory of solvation. The present method reproduces t

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36

Norinder, Ulf. "Conformational analysis of 3-methylene-1,4-pentadiene using molecular mechanics and quantum mechanical calculations." Journal of Molecular Structure: THEOCHEM 150, no. 1-2 (1987): 85–91. http://dx.doi.org/10.1016/0166-1280(87)80028-3.

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37

Mostaghni, Fatemeh, and Yasaman Abed. "Synthesis and investigation of nonlinear optical properties of Para Red: Z-scan technique and quantum mechanical calculations." Materials Science-Poland 36, no. 3 (2018): 445–51. http://dx.doi.org/10.1515/msp-2018-0039.

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AbstractIn this study, we present a systematic study of linear and nonlinear optical properties of Para Red with the aim of Z-scan technique and quantum mechanical calculations. The Z-scan experiments were performed using a 532 nm Nd: YAG (SHG) CW laser beam. Para Red exhibited a strong nonlinear refractive index, nonlinear absorption coefficient and third-order nonlinear susceptibility 3.487 × 10−6 cm2/W, 2.341 × 10−1cm/W and 2.157 × 10−4 esu, respectively. Also, quantum chemical analysis was used for the calculation of the dipole moment μ, dipole polarizability α, anisotropy of polarizabilit

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38

Jia, Xiangyu, Meiting Wang, Yihan Shao, et al. "Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics." Journal of Chemical Theory and Computation 12, no. 2 (2016): 499–511. http://dx.doi.org/10.1021/acs.jctc.5b00920.

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39

Calixto, Ana R., Natércia F. Brás, Pedro A. Fernandes, and Maria J. Ramos. "Reaction Mechanism of Human Renin Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations." ACS Catalysis 4, no. 11 (2014): 3869–76. http://dx.doi.org/10.1021/cs500497f.

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40

Ojha, Durga Prasad, Devesh Kumar, and V. G. K. M. Pisipati. "Molecular Organization in a Nematogen: PBPCN -A Computational Analysis Based on Quantum Mechanics." Zeitschrift für Naturforschung A 56, no. 11 (2001): 730–34. http://dx.doi.org/10.1515/zna-2001-1105.

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Abstract A computational analysis has been carried out to determine the configurational preference of a pair of 4'-n-pentyloxy-4-biphenylcarbonitrile (PBPCN) molecules with respect to translatory and orientational motions. The CNDO/2 method has been employed to evaluate the net atomic charge and atomic dipole components at each atomic centre of the molecule. Modified Rayleigh-Schrödinger perturbation theory along with multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a '6-exp' potential function has been assumed for short-range

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41

Skelton, A. A., N. Agrawal, and J. R. Fried. "Quantum mechanical calculations of the interactions between diazacrowns and the sodium cation: an insight into Na+ complexation in diazacrown-based synthetic ion channels." RSC Adv. 5, no. 68 (2015): 55033–47. http://dx.doi.org/10.1039/c4ra14000a.

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Quantum mechanical calculations were performed to study the conformational behavior and complexation between a sodium cation and a diazacrown (diaza-18-crown-6) using density functional theory (DFT), Møller–Plesset (MP2) and molecular mechanics methods.

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42

Bosc, Jean-Jacques, Christian Jarry, Jamal Ouhabi, Michel Laguerre, and Alain Carpy. "New investigation of the reaction of 2-amino-2-oxazolines with isocyanates and isothiocyanates. Evidence of a transposition during the second step." Canadian Journal of Chemistry 74, no. 7 (1996): 1341–47. http://dx.doi.org/10.1139/v96-150.

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The reaction of some 2-amino-2-oxazolines with isocyanates and arylisothiocyanates yields 3-monosubstituted or 2,3-disubstituted 2-iminooxazolidines depending on the experimental conditions and on the nature of the electrophile reactants. The structures of a mono- and a disubstituted derivative were established by X-ray analysis. The chemical behaviour of the compounds was investigated by molecular and quantum mechanics calculations. An intramolecular transposition during the second step of the reaction was found. Key words: 2-amino-2-oxazolines, iso(thio)cyanates, transposition. X-ray structu

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43

Srinivasan, E., S. Ravikumar, S. Venkataramanan, Rituraj Purohit, and R. Rajasekaran. "Molecular mechanics and quantum chemical calculations unveil the combating effect of baicalein on human islet amyloid polypeptide aggregates." Molecular Simulation 45, no. 18 (2019): 1538–48. http://dx.doi.org/10.1080/08927022.2019.1660778.

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44

Dikmen, Gökhan, and Özgür Alver. "NMR, FT-IR spectroscopic studies and molecular docking study of 4-acetoxyphenethyl acrylate." Journal of Theoretical and Computational Chemistry 16, no. 03 (2017): 1750025. http://dx.doi.org/10.1142/s0219633617500250.

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Conformational, structural, vibrational spectroscopic properties and nuclear magnetic chemical shift values of 4-acetoxyphenethyl acrylate (4APA) were investigated using spectroscopic and theoretical approaches including FT-IR and NMR spectroscopes and quantum chemical calculations. FT-IR spectroscopic measurement was carried out between 3500[Formula: see text]cm[Formula: see text]–400[Formula: see text]cm[Formula: see text]. Geometric parameters, vibrational wavenumbers and nuclear magnetic chemical shift values were estimated using B3LYP hybrid density functional theory method with 6-311[For

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45

McArdle, Patrick. "Oscail, a program package for small-molecule single-crystal crystallography with crystal morphology prediction and molecular modelling." Journal of Applied Crystallography 50, no. 1 (2017): 320–26. http://dx.doi.org/10.1107/s1600576716018446.

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Oscail is a program for small-molecule crystallography which includes crystal morphology prediction and an interface to molecular modelling. The Oscail graphical user interface can drive SHELX and Superflip for structure solution and SHELXL for structure refinement. The lattice analysis includes hydrogen bonding, halogen bonding and van der Waals contact stacking. Other facilities include interactive bar charts of space-group frequencies in the Cambridge Structural Database, powder diffraction pattern calculation and reduced cell cluster analysis of structures. The graphics output includes the

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46

Palmer, Bruce J., and James L. Anchell. "Molecular Mechanics Parameters for Fluorine-Substituted Methanes from Ab Initio Quantum Calculations." Journal of Physical Chemistry 99, no. 32 (1995): 12239–48. http://dx.doi.org/10.1021/j100032a029.

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47

Di Micco, Simone, Angela Zampella, Maria Valeria D’Auria, et al. "Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of 13C chemical shifts." Beilstein Journal of Organic Chemistry 9 (December 30, 2013): 2940–49. http://dx.doi.org/10.3762/bjoc.9.331.

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In this paper the stereostructural investigation of two new oxygenated polyketides, plakilactones G and H, isolated from the marine sponge Plakinastrella mamillaris collected at Fiji Islands, is reported. The stereostructural studies began on plakilactone H by applying an integrated approach of the NOE-based protocol and quantum mechanical calculations of 13C chemical shifts. In particular, plakilactone H was used as a template to extend the application of NMR-derived interproton distances to a highly flexible molecular system with simultaneous assignment of four non-contiguous stereocenters.

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48

Kraus, Jodi, Rupal Gupta, Jenna Yehl, et al. "Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations." Journal of Physical Chemistry B 122, no. 11 (2018): 2931–39. http://dx.doi.org/10.1021/acs.jpcb.8b00853.

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49

Grabska, Justyna, Krzysztof B. Beć, Christian G. Kirchler, Yukihiro Ozaki, and Christian W. Huck. "Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study." Molecules 24, no. 7 (2019): 1402. http://dx.doi.org/10.3390/molecules24071402.

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Melamine (IUPAC: 1,3,5-Triazine-2,4,6-triamine) attracts high attention in analytical vibrational spectroscopy due to its misuse as a food adulterant. Vibrational spectroscopy [infrared (IR) and Raman and near-infrared (NIR) spectroscopy] is a major quality control tool in the detection and quantification of melamine content. The physical background for the measured spectra is not interpreted in analytical spectroscopy using chemometrics. In contrast, quantum mechanical calculations are capable of providing deep and independent insights therein. So far, the NIR region of crystalline melamine h

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Liu, Peng, Chen Li, and Dunyou Wang. "Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl– + CH3I Reaction in Water." Journal of Physical Chemistry A 121, no. 41 (2017): 8012–16. http://dx.doi.org/10.1021/acs.jpca.7b08103.

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