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Journal articles on the topic 'Molecular lattice energy calculations'

Author: Grafiati

Published: 4 June 2021

Last updated: 18 February 2022

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1

Raabe, Gerhard. "The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part III: The Lattice Energy of Borazine (B3N3H6) and its Packing in the Solid State*." Zeitschrift für Naturforschung A 59, no. 9 (2004): 609–14. http://dx.doi.org/10.1515/zna-2004-0911.

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A previously presented quantum-chemical scheme has been used to calculate the lattice energies of borazine (B3N3H6), the low pressure polymorph of benzene (C6H6), and of borazine in the lowpressure benzene lattice utilizing some frequently used semiempirical methods (CNDO/2, INDO, MINDO/3, MNDO, AM1, PM3, MSINDO). With all methods the lattice energy of the title compound was found to be less favourable than that of isoelectronic benzene, which offers an explanation of the significantly lower melting point of B3N3H6. Calculation of the lattice energy of borazine in the crystal lattice of the lo

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2

Sanz-Aparicio, J., S. Martínez-Carrera, S. García-Blanco, and A. Conde. "Lattice-energy calculations on organometallic compounds." Acta Crystallographica Section B Structural Science 44, no. 3 (1988): 259–62. http://dx.doi.org/10.1107/s0108768188001053.

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3

Nagayoshi, Kanade, Tohru Ikeda, Kazuo Kitaura, and Shigeru Nagase. "Computational Procedure of Lattice Energy Using the Ab Initio MO Method." Journal of Theoretical and Computational Chemistry 02, no. 02 (2003): 233–44. http://dx.doi.org/10.1142/s0219633603000537.

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Recently, we have proposed a computational procedure for calculations of lattice energies of molecular crystals using the ab initio MO method. This procedure does not use potential functions and is applicable to a variety of molecular crystals. The procedure has been successfully applied to calculation of packing structure of electron donor-acceptor complex, H3N–BF3, and hydrogen bonding crystal, CH3OH. In this work, we present a full account of the computational procedure. This method is applied to the packing structure calculations of hydrocarbon crystals, C2H2, C2H4 and C6H6. The lattice pa

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4

Reeves, Matthew G., Peter A. Wood, and Simon Parsons. "MrPIXEL: automated execution of Pixel calculations via the Mercury interface." Journal of Applied Crystallography 53, no. 4 (2020): 1154–62. http://dx.doi.org/10.1107/s1600576720008444.

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The interpretation of crystal structures in terms of intermolecular interaction energies enables phase stability and polymorphism to be rationalized in terms of quantitative thermodynamic models, while also providing insight into the origin of physical and chemical properties including solubility, compressibility and host–guest formation. The Pixel method is a semi-empirical procedure for the calculation of intermolecular interactions and lattice energies based only on crystal structure information. Molecules are represented as blocks of undistorted ab initio molecular electron and nuclear den

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5

Jane Li, Z., William H. Ojala, and David J. W. Grant. "Molecular Modeling Study Of Chiral Drug Crystals: Lattice Energy Calculations." Journal of Pharmaceutical Sciences 90, no. 10 (2001): 1523–39. http://dx.doi.org/10.1002/jps.1103.

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6

Mörschel, Philipp, and Martin U. Schmidt. "Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry." Acta Crystallographica Section A Foundations and Advances 71, no. 1 (2015): 26–35. http://dx.doi.org/10.1107/s2053273314018907.

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A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12–15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM

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7

Day, Graeme. "Insight from energy surfaces: structure prediction by lattice energy exploration." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C28. http://dx.doi.org/10.1107/s2053273314099719.

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A long-standing challenge for the application of computational chemistry in the field of crystallography is the prediction of crystal packing, given no more than the chemical bonding of the molecules being crystallised. Recent years have seen significant progress towards reliable crystal structure prediction methods, even for traditionally challenging systems involving flexible molecules and multi-component solids [1]. These methods are based on global searches of the lattice energy surface: a search is performed to locate all possible packing arrangements, and these structures are ranked by t

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8

Bogdanov, Georgii, Jenna Bustos, Viktor Glebov, Evgenii Oskolkov, John P. Tillotson, and Tatiana V. Timofeeva. "Molecular and crystal structure, lattice energy and DFT calculations of two 2′-(nitrobenzoyloxy)acetophenone isomers." Acta Crystallographica Section E Crystallographic Communications 76, no. 6 (2020): 857–61. http://dx.doi.org/10.1107/s2056989020006295.

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The two isomers 2′-(4-nitrobenzoyloxy)acetophenone (systematic name: 2-acetylphenyl 4-nitrobenzoate) (I) and 2′-(2-nitrobenzoyloxy)acetophenone (systematic name: 2-acetylphenyl 2-nitrobenzoate) (II), both C15H11NO5, with para and ortho positions of the nitro substituent have been crystallized and studied. It is evident that the variation in the position of the nitro group causes a significant difference in the molecular conformations: the dihedral angle between the aromatic fragments in the molecule of I is 84.80 (4)°, while that in the molecule of II is 6.12 (7)°. Diffraction analysis reveale

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9

Biju, A. R., and M. V. Rajasekharan. "Polymorphism in the nitrate salt of the [Mn(acetylacetonate)2(H2O)2]+ ion." Acta Crystallographica Section B Structural Science 66, no. 3 (2010): 373–79. http://dx.doi.org/10.1107/s0108768110009961.

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The crystallization of [Mn(acac)2(H2O)2]+ from solutions containing excess nitrate leads to the formation of four polymorphs. All polymorphs contain two different types of complex ions, one containing essentially coplanar acac ligands and the other in which the two acac ligands together assume a chair conformation. Molecular modelling using DFT (density-functional theory) calculations shows that the coplanar conformation is the electronically stable one. The hydrogen bonding between the trans-water molecules and the nitrate ion produces a one-dimensional chain of 12-membered rings, which are f

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10

Červinka, Ctirad, Michal Fulem, and Květoslav Růžička. "CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals." Journal of Chemical Physics 144, no. 6 (2016): 064505. http://dx.doi.org/10.1063/1.4941055.

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11

Melker, A. I., D. B. Mizandrontzev, and V. V. Sirotinkin. "Calculation of Energy Characteristics of Point Defects in bcc Iron by Molecular Dynamic Technique." Zeitschrift für Naturforschung A 46, no. 3 (1991): 233–39. http://dx.doi.org/10.1515/zna-1991-0304.

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AbstractThe influence of the calculation procedure on the energy characteristics of vacancies and helium impurities in α-iron is considered. Calculations are performed with the help of long-range oscillating interatomic pair potentials found on the basis of a model pseudopotential approach. It is shown that for improving the convergence of the lattice sums one must introduce space windows. The best results were obtained with the Vashista-Singwi local-field correction and the modified windowmodulation interatomic potential based on the Heine-Abarenkov pseudopotential with the Animalu formfactor

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12

Raabe, Gerhard. "The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of α- and β-Oxalic Acid (COOH)2". Zeitschrift für Naturforschung A 57, № 12 (2002): 961–66. http://dx.doi.org/10.1515/zna-2002-1209.

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The lattice energies (ΔE lat) of α- and β-oxalic acid ((COOH)2) have been calculated using a recently introduced semiempirical quantum-chemical procedure. Within the framework of this method the lattice energy (ΔE lat) is evaluated as the sum of the semiempirically calculated intermolecular dispersion (ΔEdis), induction (ΔEind), repulsion (ΔErep), and electrostatic energy (ΔEels). The lattice energies of the two polymorphs of oxalic acid obtained in this way correlate not only with the results of other calculations but also with the experimentally determined heats of sublimation in that the α-

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13

PAVLOVSKY, OLEG, and MAXIM ULYBYSHEV. "CASIMIR ENERGY CALCULATIONS WITHIN THE FORMALISM OF NONCOMPACT LATTICE QED." International Journal of Modern Physics A 25, no. 12 (2010): 2457–73. http://dx.doi.org/10.1142/s0217751x10048378.

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A new method based on the Monte Carlo calculation on the lattice is proposed for studying the Casimir effect in noncompact lattice QED. As a test of our method, we have studied the standard Casimir problem for the two parallel plane surfaces (mirrors) with the oblique boundary conditions. Physically, these boundary conditions may appear in the problem of modeling the thin material film interactions, and can be generated by the additional Chern–Simons boundary term. This method of boundary condition generation is very suitable — due to its gauge invariance — for the lattice formulation of the C

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14

AOKI, SINYA. "LATTICE CALCULATIONS AND HADRON PHYSICS." International Journal of Modern Physics A 15, supp01b (2000): 657–83. http://dx.doi.org/10.1142/s0217751x0000536x.

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15

HASHIMOTO, SHOJI. "RECENT RESULTS FROM LATTICE CALCULATIONS." International Journal of Modern Physics A 20, no. 22 (2005): 5133–44. http://dx.doi.org/10.1142/s0217751x05028648.

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Recent results from lattice QCD calculations relevant to particle physics phenomenology are reviewed. They include the calculations of strong coupling constant, quark masses, kaon matrix elements, and D and B meson matrix elements. Special emphasis is on the recent progress in the simulations including dynamical quarks.

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16

Stein, Matthias, and Madalen Heimsaat. "Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters." Crystals 9, no. 12 (2019): 665. http://dx.doi.org/10.3390/cryst9120665.

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Crystal structure prediction is based on the assumption that the most thermodynamically stable structure will crystallize first. The existence of other structures such as polymorphs or from counterenantiomers requires an accurate calculation of the electronic energy. Using atom-centered Gaussian basis functions in periodic Density Functional Theory (DFT) calculations in Turbomole, the performance of two dispersion-corrected functionals, PBE-D3 and B97-D, is assessed for molecular organic crystals of the X23 benchmark set. B97-D shows a MAE (mean absolute error) of 4 kJ/mol, compared to 9 kJ/mo

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17

Munro, Orde Quentin, and Lynette Mariah. "Conformational analysis: crystallographic, molecular mechanics and quantum chemical studies of C—H...O hydrogen bonding in the flexible bis(nosylate) derivative of catechol." Acta Crystallographica Section B Structural Science 60, no. 5 (2004): 598–608. http://dx.doi.org/10.1107/s0108768104019846.

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The single-crystal X-ray diffraction analysis of 2-{[(4-nitrophenoxy)sulfonyl]oxy}phenyl 4-nitrophenyl sulfate (4) reveals that an interesting intermolecular or extended structure (a one-dimensional hydrogen-bonded polymer) is formed because of pairs of intermolecular (aryl)C—H...O(nitro) hydrogen bonds between the C 2 symmetry monomer units. The axis of the hydrogen-bonded polymer runs co-linear with the [101] face diagonal of the monoclinic unit cell. Molecular mechanics calculations using a modified version of the MM+ force field and a random conformational search algorithm have been used t

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18

Gavezzotti, Angelo. "The lines-of-force landscape of interactions between molecules in crystals; cohesive versus tolerant and `collateral damage' contact." Acta Crystallographica Section B Structural Science 66, no. 3 (2010): 396–406. http://dx.doi.org/10.1107/s0108768110008074.

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A quantitative analysis of relative stabilities in organic crystal structures is possible by means of reliable calculations of interaction energies between pairs of molecules. Such calculations have been performed by the PIXEL method for 1108 non-ionic and 98 ionic organic crystals, yielding total energies and separate Coulombic polarization and dispersive contributions. A classification of molecule–molecule interactions emerges based on pair energy and its first derivative, the interaction force, which is estimated here explicitly along an approximate stretching path. When molecular separatio

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19

Sasaki, Shoichi. "Pentaquarks: Status and Perspectives for Lattice Calculations." Nuclear Physics B - Proceedings Supplements 140 (March 2005): 127–33. http://dx.doi.org/10.1016/j.nuclphysbps.2004.11.354.

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20

Lin, Huey-Wen. "Frontiers in lattice nucleon structure." International Journal of Modern Physics A 35, no. 11n12 (2020): 2030006. http://dx.doi.org/10.1142/s0217751x20300069.

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In this paper, I review recent progress in lattice-QCD calculations of hadron structure with an emphasis on nucleon structure. A wide range of nucleon observables are being studied in modern lattice calculations, and important progress has been made at physical pion mass, including the spin decomposition of the nucleon and the Bjorken-[Formula: see text] dependence of hadron structure. Challenges and perspectives for future lattice hadron-structure calculations will be discussed.

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21

Last, Julie A., Daniel E. Hooks, Andrew C. Hillier, and Michael D. Ward. "The Physicochemical Origins of Coincident Epitaxy in Molecular Overlayers: Lattice Modeling vs Potential Energy Calculations." Journal of Physical Chemistry B 103, no. 32 (1999): 6723–33. http://dx.doi.org/10.1021/jp984101j.

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22

Syetov, Y. "Lattice vibrations and disorder in crystalline benzoxazoles undergoing excited state intramolecular proton transfer: DFTB modeling." Journal of Physics and Electronics 26, no. 1 (2018): 57–62. http://dx.doi.org/10.15421/331809.

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Structure and crystal lattice vibrations are calculated for 2-(2'-hydroxyphenyl)bezoxazole and bis-(2,5-benzoxazolyl)hydroquinone by density functional based tight-binding methods. Despite lowering of the molecular symmetry, structure parameters of the molecules in crystal and forms of the internal vibrations are similar to those of isolated molecules. Weak interaction between the molecules in the molecular crystals leads to appearance of the external vibrations, splitting and mixing of the vibrations of the isolated molecules into internal crystal vibrations. External and internal vibrations

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23

Yamazaki, T. "I = 2S-wave pion scattering phase shift with two flavor full QCD." International Journal of Modern Physics A 20, no. 15 (2005): 3476–79. http://dx.doi.org/10.1142/s0217751x05026790.

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We present a lattice calculation of the scattering phase shift for the I = 2 S -wave pion-pion system in the continuum limit with two-flavor dynamical effect. Calculations are made at three lattice spacings, using the finite volume method proposed by Lüscher in the center of mass system, and its extension to the laboratory system by Rummukainen and Gottlieb.

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24

Arkhipov, Dmitry E., Alexander V. Lyubeshkin, Alexander D. Volodin, and Alexander A. Korlyukov. "Molecular Structures Polymorphism the Role of F…F Interactions in Crystal Packing of Fluorinated Tosylates." Crystals 9, no. 5 (2019): 242. http://dx.doi.org/10.3390/cryst9050242.

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The peculiarities of interatomic interactions formed by fluorine atoms were studied in four tosylate derivatives p-CH3C6H4OSO2CH2CF2CF3 and p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5, 7) using X-ray diffraction and quantum chemical calculations. Compounds p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5) were crystallized in several polymorph modifications. Analysis of intermolecular bonding was carried out using QTAIM approach and energy partitioning. All compounds are characterized by crystal packing of similar type and the contribution of intermolecular interactions formed by fluorine atoms to lattice energy

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25

Duan, Xian Bao, Zhi Peng Zhang, Hui Zhen He, and Bin Shan. "Development of Interatomic Potentials for FCC Metals Based on Lattice Inversion Method." Materials Science Forum 993 (May 2020): 1057–62. http://dx.doi.org/10.4028/www.scientific.net/msf.993.1057.

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Interatomic potential plays an important role in molecular dynamics simulation, which determines both the efficiency and accuracy of the simulations. Lattice inversion is a method which can be used to develop interatomic potential from first principle results directly. In present work, a robust potential model based on lattice inversion is proposed. Then the potential model is applied to develop interatomic potentials for eight common FCC metals. The cohesive energy curves calculated using first principle calculations can be well reproduced, which verifies the reliability of the developed pote

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26

Bench, Michael W., Paul G. Kotula та C. Barry Carter. "The annealed (0001) α-alumina surface and its influence on thin-film growth". Proceedings, annual meeting, Electron Microscopy Society of America 53 (13 серпня 1995): 336–37. http://dx.doi.org/10.1017/s0424820100138051.

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The growth of semiconductors, superconductors, metals, and other insulators has been investigated using alumina substrates in a variety of orientations. The surface state of the alumina (for example surface reconstruction and step nature) can be expected to affect the growth nature and quality of the epilayers. As such, the surface nature has been studied using a number of techniques including low energy electron diffraction (LEED), reflection electron microscopy (REM), transmission electron microscopy (TEM), molecular dynamics computer simulations, and also by theoretical surface energy calcu

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27

Briere, J. F., R. Girard, and H. Kröger. "S-matrix calculations on a momentum space lattice." Nuclear Physics B - Proceedings Supplements 4 (April 1988): 625–27. http://dx.doi.org/10.1016/0920-5632(88)90167-3.

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28

Fedyanin, Ivan V., Aida I. Samigullina, Ivan A. Krutov, Elena L. Gavrilova, and Dmitry V. Zakharychev. "Structures of a Phosphoryl Derivative of 4-Allyl-2,4-dihydro-3H-1,2,4-triazole-3-thione: An Illustrative Example of Conformational Polymorphism." Crystals 11, no. 9 (2021): 1126. http://dx.doi.org/10.3390/cryst11091126.

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Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, were obtained by crystallization and characterized by X-ray diffraction analysis and differential scanning calorimetry. The relative stability of polymorphic forms was estimated with DFT calculations of crystal structures and isolated molecules. It turns out, that in the first more dense polymorph with higher cohesion energy and crystal lattice energy, the molecule adopts an energetically unfavorable conformation, and forms dimers with lower H

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29

Roudi, M. Johari, and T. Mahmoodi. "A First-Principles Study of Hydrogen Molecules Adsorption on Graphene." Advanced Materials Research 213 (February 2011): 586–89. http://dx.doi.org/10.4028/www.scientific.net/amr.213.586.

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Graphene is a 2D lattice of Carbon atoms which has a high potential to use it for hydrogen storage. In this paper we have studied theoretically the adsorption of hydrogen molecules on a single-layer graphene and we obtained the adsorption energy including optimized position and orientation of the hydrogen molecule with respect to the graphene surface in different points of the graphene lattice. We have done our calculations using Quantum-ESPRESSO code and applying pseudo-potential method in the framework of Density Functional Theory (DFT). We have used Local Density Approximation (LDA) for exc

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30

CSIKOR, F., Z. FODOR, S. D. KATZ, and T. G. KOVÁCS. "PENTAQUARK HADRONS FROM LATTICE QCD." International Journal of Modern Physics A 20, no. 19 (2005): 4562–72. http://dx.doi.org/10.1142/s0217751x05028211.

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The present work is a summary of the status of lattice pentaquark calculations. After a pedagogic introduction to the basics of lattice hadron spectroscopy we give a critical comparison of results presently available in the literature. Special emphasis is put on presenting some of the possible pitfalls of these calculations. In particular we discuss at length the choice of the hadronic operators and the separation of genuine five-quark states from meson-baryon scattering states.

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31

HORN, D. "THE t-EXPANSION AND HAMILTONIAN LATTICE QCD." International Journal of Modern Physics A 04, no. 09 (1989): 2147–72. http://dx.doi.org/10.1142/s0217751x89000856.

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The t-expansion is a tool designed to improve on any variational calculation of a quantum theory. It is designed to produce the correct volume behavior of operators appearing in lattice models. We review its formulation and discuss the techniques used for its analysis by testing it on the solvable Heisenberg model in 1+1 dimensions. We discuss its application to the SU(3) lattice gauge theory in 3+1 space-time dimensions. Starting with strong coupling wave functions we investigate the pure glue sector. We review the calculations of the energy-density, the string-tension and several glueball ma

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32

Wittig, Hartmut. "Leptonic Decays of Heavy Quarks on the Lattice." International Journal of Modern Physics A 12, no. 25 (1997): 4477–538. http://dx.doi.org/10.1142/s0217751x97002449.

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The status of lattice calculations of heavy-light decay constants and of the B parameter BB is reviewed. After describing the lattice approach to heavy quark systems, the main results are discussed, with special emphasis on the systematic errors in present lattice calculations. A detailed analysis of the continuum limit for decay constants is performed. The implications of lattice results on studies of CP violation in the Standard Model are discussed.

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33

AOKI, SINYA. "QCD Phases in Lattice QCD." International Journal of Modern Physics A 21, no. 04 (2006): 682–87. http://dx.doi.org/10.1142/s0217751x06031880.

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Cheng, Ping. "Systematic Theoretical Investigation for Adsorption Behavior of CO on β-SiC (001) Surface". Advanced Materials Research 634-638 (січень 2013): 3017–20. http://dx.doi.org/10.4028/www.scientific.net/amr.634-638.3017.

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Based on the first-principles pseudopotentials and the plane wave energy band method, the adsorption behaviors of CO molecules on β-SiC (001) surfaces have been investigated in this paper. The calculations for stable adsorption site demonstrate that CO molecule is adsorbed at the lattice site of β-SiC. The absorbing energy of CO on SiC (001) surface is 2.984eV while the exclusion energy between CO reaches 2.965eV. The densities of State of CO became wider and it extends to lower energy when they adsorbent atβ-SiC (001) surfaces.

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KRONFELD, ANDREAS S., I. F. ALLISON, C. AUBIN, et al. "PREDICTIVE LATTICE QCD." International Journal of Modern Physics A 21, no. 04 (2006): 713–19. http://dx.doi.org/10.1142/s0217751x06031934.

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In the past year, we calculated with lattice QCD three quantities that were unknown or poorly known. They are the q2 dependence of the form factor in semileptonic D → Klν decay, the decay constant of the D meson, and the mass of the Bc meson. In this talk, we summarize these calculations, with emphasis on their (subsequent) confirmation by experiments.

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Yang, Jun, Weifeng Hu, Denis Usvyat, Devin Matthews, Martin Schütz, and Garnet Kin-Lic Chan. "Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy." Science 345, no. 6197 (2014): 640–43. http://dx.doi.org/10.1126/science.1254419.

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Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and

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Liu, Keh-Fei, and Nilmani Mathur. "A Review of Pentaquark Calculations on the Lattice." International Journal of Modern Physics A 21, no. 04 (2006): 851–58. http://dx.doi.org/10.1142/s0217751x06032162.

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We review lattice calculations of pentaquarks and discuss issues pertaining to interpolation fields, distinguishing the signal of pentaquarks from those of the KN scattering states, chiral symmetry, and ghost state contaminations.

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38

Raabe, Gerhard. "Estimation of Lattice Energies of Organic Molecular Crystals by Combination of Experimentally Determined and Quantum- Chemically Calculated Quantities: A New Value for the Lattice Energy of a-Glycine." Zeitschrift für Naturforschung A 54, no. 10-11 (1999): 611–16. http://dx.doi.org/10.1515/zna-1999-10-1110.

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A new value for the lattice energy of a-glycine was determined by combination of the experimentally measured heat of sublimation taken from literature and the quantum-chemically calculated energy difference Etot,gp - Etot,cry, where Etot,gp is the total energy of the most stable form of the compound in the gas phase (carboxylic acid) and Etot,cry the total energy of the molecule as it occurs in its crystalline form (betaine). At the highest levels of ab initio theory employed in this study this energy difference is -(28±2) kcal/mol, indicating that older work overestimated this difference sign

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39

MANNSFELD, STEFAN C. B., and TORSTEN FRITZ. "ADVANCED MODELLING OF EPITAXIAL ORDERING OF ORGANIC LAYERS ON CRYSTALLINE SURFACES." Modern Physics Letters B 20, no. 11 (2006): 585–605. http://dx.doi.org/10.1142/s0217984906011189.

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A fine balance between weak molecule-molecule interactions and usually only weakly laterally varying molecule-substrate interactions governs the physical structure of organic-inorganic and organic-organic heteroepitaxial thin films. Therefore, it is important to investigate the energetics of realistically large overlayer domains. So far, Potential calculations for large domains of organic overlayers on crystalline substrates were computationally demanding due to the vast number of atoms to be considered. Here, we present a technique which for the first time enables the calculation of both the

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ABDULSATTAR, MUDAR AHMED, SHATHA SHAMMON BATROS, and ALI J. ADDIE. "SPECTROSCOPIC PROPERTIES OF INDIUM-DOPED CdO NANOSTRUCTURES SUPPORTED BY DFT CALCULATIONS." Surface Review and Letters 26, no. 04 (2019): 1850169. http://dx.doi.org/10.1142/s0218625x1850169x.

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Indium-doped cadmium oxide nanocrystals are examined using experimental and theoretical techniques. Raman, UV–Vis, and XRD facilities are used to examine Indium-doped CdO nanostructures with three doping ratios 2%, 4% and 6% weight percentages. Density functional theory (DFT) is used to check and compare lattice constants, energy gaps, and Raman vibrational properties. The presently suggested cages for the cubic rock-salt structured clusters adopted by CdO are called cuboids. These cuboids are investigated in bare, and hydrogen surface passivated cases. Experimental results of In-doped CdO sho

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Winkler, Björn, Victor Milman, and Michael C. Payne. "Ab initio total energy studies of minerals using density functional theory and the local density approximation." Mineralogical Magazine 59, no. 397 (1995): 589–96. http://dx.doi.org/10.1180/minmag.1995.059.397.02.

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AbstractAb initio total energy calculations based on the local density approximation (LDA) and using a conjugate-gradient solver for the Kohn-Sham equations have been performed for cordierite, brucite, (Mg(OH)2) and diaspore (AlOOH). The calculated fractional coordinates of all structures are in good agreement with experimental diffraction data. The angle of the non-linear hydrogen bond in diaspore is reproduced well. The Raman active OH stretching frequency in brucite has been calculated using the frozen phonon approach and the calculated stretching frequency is in very good agreement with th

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Shubin, Kirill, Agris Bērziņš, and Sergey Belyakov. "Crystal Structures of New Ivermectin Pseudopolymorphs." Crystals 11, no. 2 (2021): 172. http://dx.doi.org/10.3390/cryst11020172.

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New pseudopolymorphs of ivermectin (IVM), a potential anti-COVID-19 drug, were prepared. The crystal structure for three pseudopolymorphic crystalline forms of IVM has been determined using single-crystal X-ray crystallographic analysis. The molecular conformation of IVM in crystals has been compared with the conformation of isolated molecules modeled by DFT calculations. In a solvent with relatively small molecules (ethanol), IVM forms monoclinic crystal structure (space group I2), which contains two types of voids. When crystallized from solvents with larger molecules, like γ-valerolactone (

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Dittrich, B., F. P. A. Fabbiani, J. Henn, et al. "Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 5 (2018): 416–26. http://dx.doi.org/10.1107/s2052520618010120.

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The molecular and solid-state structure of azulene both raise fundamental questions. Therefore, the disordered crystal structure of azulene was re-refined with invariom non-spherical atomic scattering factors from new single-crystal X-ray diffraction data with a resolution of d = 0.45 Å. An unconstrained refinement results in a molecular geometry with C s symmetry. Refinements constrained to fulfill C 2v symmetry, as observed in the gas phase and in high-level ab initio calculations, lead to similar figures of merit and residual densities as unconstrained ones. Such models are consistent with

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Bhardwaj, Rajni M., Blair F. Johnston, Iain D. H. Oswald, and Alastair J. Florence. "A complementary experimental and computational study of loxapine succinate and its monohydrate." Acta Crystallographica Section C Crystal Structure Communications 69, no. 11 (2013): 1273–78. http://dx.doi.org/10.1107/s0108270113029363.

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The crystal structures of loxapine succinate [systematic name: 4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium 3-carboxypropanoate], C18H19ClN3O+·C4H5O4−, and loxapine succinate monohydrate {systematic name: bis[4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium] succinate succinic acid dihydrate}, 2C18H19ClN3O+·C4H4O42−·C4H6O4·2H2O, have been determined using X-ray powder diffraction and single-crystal X-ray diffraction, respectively. Fixed cell geometry optimization calculations using density functional theory confirmed that the global optimum powder diff

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Panini, Piyush, K. N. Venugopala, Bharti Odhav, and Deepak Chopra. "Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70, no. 4 (2014): 681–96. http://dx.doi.org/10.1107/s2052520614006209.

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A new polymorph belonging to the tetrahydropyrimidinium class of compounds, namely 6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-2-(3-(trifluoromethylthio)phenylamino)-3,6-dihydropyrimidin-1-ium chloride, and a hydrate of 2-(3-bromophenylamino)-6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-3,6-dihydropyrimidin-1-ium chloride, have been isolated and characterized using single-crystal X-ray diffraction (XRD). A detailed comprehensive analysis of the crystal packing in terms of the associated intermolecular interactions and a quantification of their interaction energies have been performed fo

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PAVLOVSKY, OLEG, and MAXIM ULYBYSHEV. "MONTE CARLO CALCULATION OF THE LATERAL CASIMIR FORCES BETWEEN RECTANGULAR GRATINGS WITHIN THE FORMALISM OF LATTICE QUANTUM FIELD THEORY." International Journal of Modern Physics A 26, no. 16 (2011): 2743–56. http://dx.doi.org/10.1142/s0217751x11053559.

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We propose a new Monte Carlo method for calculation of the Casimir forces. Our method is based on the formalism of noncompact lattice quantum electrodynamics. This approach has been tested in the simplest case of two ideal conducting planes. After this the method has been applied to the calculation of the lateral Casimir forces between two ideal conducting rectangular gratings. We compare our calculations with the results of PFA and "Optimal" PFA methods.

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McNeile, Craig, Chris Michael, and Gavin Thompson. "Phenomenology of static-light mesons from unquenched lattice QCD calculations." Nuclear Physics B - Proceedings Supplements 140 (March 2005): 455–57. http://dx.doi.org/10.1016/j.nuclphysbps.2004.11.248.

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Pazur, Richard J., D. F. R. Gilson, Pierre D. Harvey та Ian S. Butler. "Proton spin-lattice relaxation time studies and atom–atom non-bonded potential calculations on ferrocenecarbaldehyde (η5-C5H5)Fe(η5-C5H4CHO)". Canadian Journal of Chemistry 65, № 8 (1987): 1940–44. http://dx.doi.org/10.1139/v87-324.

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The barriers to molecular rotations in the low temperature crystal phase of ferrocenecarbaldehyde, (η5-C5H5)Fe(η5-C5H4CHO), have been measured using proton spin-lattice relaxation methods and assigned to different motions, based on the results of non-bonded atom–atom potential calculations. The principal relaxation is interpreted in terms of a Cole–Davidson distribution of correlation times, and assigned to rotation of the unsubstituted ring, with an activation energy of 15.3 kJ mol−1. Other relaxation processes, observed via T1D measurements, include rotation of the aldehyde group and oscilla

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Piotto, Stefano, and Reinhard Nesper. "CURVIS: a program to study and analyse crystallographic structures and phase transitions." Journal of Applied Crystallography 38, no. 1 (2005): 223–27. http://dx.doi.org/10.1107/s0021889804027311.

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The visualization of scientific data is, nowadays, of extreme importance. Phase transitions, the topology of a crystallographic system, the electron density distribution inside a lattice or the changes in crystal structure during phase transitions cannot be fully investigated without the help of proper visualization. The programCURVIS(downloadable free of charge upon request) was developed as a tool for investigating crystal structures and occurring transitions. In this tool, some features are implemented to analyse, display and manage the three-dimensional structure of crystals and single mol

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Boek, Edo S., Ioannis Zacharoudiou, Farrel Gray, Saurabh M. Shah, John P. Crawshaw, and Jianhui Yang. "Multiphase-Flow and Reactive-Transport Validation Studies at the Pore Scale by Use of Lattice Boltzmann Computer Simulations." SPE Journal 22, no. 03 (2017): 940–49. http://dx.doi.org/10.2118/170941-pa.

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Summary We describe the recent development of lattice Boltzmann (LB) and particle-tracing computer simulations to study flow and reactive transport in porous media. First, we measure both flow and solute transport directly on pore-space images obtained from micro-computed-tomography (CT) scanning. We consider rocks with increasing degree of heterogeneity: a bead pack, Bentheimer sandstone, and Portland carbonate. We predict probability distributions for molecular displacements and find excellent agreement with pulsed-field-gradient (PFG) -nuclear-magnetic-resonance (NMR) experiments. Second, w

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