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Journal articles on the topic 'CPMD'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Putra, Achmad Noerkhaerin, Unah Indayah, Nokiyah Nokiyah, and Mas Bayu Syamsunarno. "Improving quality of cassava peel meal as raw material for tilapia feed." Depik 11, no. 3 (2022): 319–26. http://dx.doi.org/10.13170/depik.11.3.24620.

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Cassava peel meal (CPM) has potential as a raw material for fish feed due to its abundant availability and good nutritional content. The high crude fiber content inhibits the use of CPM as a raw material for fish feed. Therefore, this study aims to evaluate the effect of Aspergillus niger fermentation of CPM on dietary nutrient digestibility and growth performance of tilapia (Oreochromis niloticus). It was conducted in 2 stages. The first stage was a fermentation process of CPM, which used a factorial randomized design consisting of a dose difference of A. niger, namely 10, 15, 20, 30 g.kg-1 a

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2

Huang, Qingxiang, and Jian Cao. "Research on Coal Pillar Malposition Distance Based on Coupling Control of Three-Field in Shallow Buried Closely Spaced Multi-Seam Mining, China." Energies 12, no. 3 (2019): 462. http://dx.doi.org/10.3390/en12030462.

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In order to explore the rational coal pillar malposition distance (CPMD) based on coupling control of stress field, displacement field and fracture field (three-field) in shallow buried closely spaced multi-seam (SBCSM-S) mining, and realize coupling control of underground concentrated stress and ground surface fractures, taking the No. 1–2 and No. 2–2 coal seams mining in the northward east area of Ningtiaota coal mine as background, through physical simulation and theoretical analysis, the three-field evolution in SBCSM-S mining was analysed, the effect of different CPMD on coal pillar conce

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3

Lemke, Kono H. "Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study." Physical Chemistry Chemical Physics 23, no. 34 (2021): 18990–98. http://dx.doi.org/10.1039/d1cp02524d.

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4

Mosconi, Edoardo, Claudio Quarti, Tanja Ivanovska, Giampiero Ruani, and Filippo De Angelis. "Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation." Phys. Chem. Chem. Phys. 16, no. 30 (2014): 16137–44. http://dx.doi.org/10.1039/c4cp00569d.

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5

Frank, Irmgard. "Some simple facts about water: CPMD simulation." Molecular Physics 118, no. 21-22 (2020): e1802074. http://dx.doi.org/10.1080/00268976.2020.1802074.

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Nelissen, Geoffrey, Konstantinos Bletsas, and Joël Goossens. "CPMD-mindful task assignment for NPS-F." Real-Time Systems 50, no. 5-6 (2014): 585–91. http://dx.doi.org/10.1007/s11241-014-9206-8.

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Tilocca, Antonio, and Alastair N. Cormack. "The initial stages of bioglass dissolution: a Car–Parrinello molecular-dynamics study of the glass–water interface." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 467, no. 2131 (2011): 2102–11. http://dx.doi.org/10.1098/rspa.2010.0519.

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The initial dissolution stages following implantation of a biomaterial in a physiological environment are critical for its bioactive properties. Car–Parrinello molecular-dynamics (CPMD) simulations of the interface between the 45S5 bioglass surface and liquid water have been carried out to investigate these processes. The analysis of a 40 ps CPMD trajectory has highlighted the potential mechanism of Na + /H + exchange, leading to formation of surface silanols through water dissociation. Moreover, by comparing the properties of water layers arranged at different distances from the glass surface

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Bühl, Michael. "Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO2F4(H2O)][NMe4]2·2H2O,." Canadian Journal of Chemistry 87, no. 7 (2009): 818–23. http://dx.doi.org/10.1139/v08-182.

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Periodic density functional computations have been performed for solid [UO2F4(H2O)][NMe4]2·2H2O at the BLYP level. A model with disordered fluoro and aquo ligands in the uranyl anion is significantly lower in energy than one with a symmetrical assignment of these sites, which was favored in the original X-ray crystallography study. According to optimized energies and Car–Parrinello molecular dynamics (CPMD) simulations, the [UO2F4(H2O)]2− ion in the solid is stable with respect to loss of the coordinated water molecule. In contrast, CPMD simulations had found this ligand to be unbound in aqueo

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9

Yu, Shi, Ruizhi Chu, Xiao Li, Guoguang Wu, and Xianliang Meng. "Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions." Entropy 24, no. 1 (2021): 71. http://dx.doi.org/10.3390/e24010071.

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In this manuscript, we use a combination of Car–Parrinello molecular dynamics (CPMD) and ReaxFF reactive molecular dynamics (ReaxFF-MD) simulations to study the brown coal–water interactions and coal oxidation. Our Car–Parrinello molecular dynamics simulation results reveal that hydrogen bonds dominate the water adsorption process, and oxygen-containing functional groups such as carboxyl play an important role in the interaction between brown coal and water. The discrepancy in hydrogen bonds formation between our simulation results by ab initio molecular dynamics (CPMD) and that by ReaxFF-MD i

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10

Jezierska, Aneta, Kacper Błaziak, Sebastian Klahm, Arne Lüchow, and Jarosław J. Panek. "Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches." International Journal of Molecular Sciences 22, no. 15 (2021): 8033. http://dx.doi.org/10.3390/ijms22158033.

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Non-covalent interactions responsible for molecular features and self-assembly in Naphthazarin C polymorph were investigated on the basis of diverse theoretical approaches: Density Functional Theory (DFT), Diffusion Quantum Monte Carlo (DQMC), Symmetry-Adapted Perturbation Theory (SAPT) and Car-Parrinello Molecular Dynamics (CPMD). The proton reaction paths in the intramolecular hydrogen bridges were studied. Two potential energy minima were found indicating that the proton transfer phenomena occur in the electronic ground state. Diffusion Quantum Monte Carlo (DQMC) and other levels of theory

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11

Šmak, Pavel, Igor Tvaroška, and Jaroslav Koča. "The catalytic reaction mechanism of tyrosylprotein sulfotransferase-1." Physical Chemistry Chemical Physics 23, no. 41 (2021): 23850–60. http://dx.doi.org/10.1039/d1cp03718h.

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The reaction mechanism of TPST-1 was examined using two QM/MM methods: ab initio CPMD metadynamics and potential energy scan. The results support the SN2 reaction mechanism and show the role of the different amino acids in the catalytic mechanism.

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12

Kwocz, Agnieszka, Jarosław Jan Panek, Aneta Jezierska, et al. "A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory." New Journal of Chemistry 42, no. 24 (2018): 19467–77. http://dx.doi.org/10.1039/c8nj04339f.

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This paper dwells on the synthesis and diverse studies of cyclically arranged hydrogen bridges in tris-hydroxy aryl Schiff bases. Experimental (IINS, IR, Raman and X-ray) and theoretical (CPMD, DFTP and DFT) studies of tris-hydroxy aryl Schiff bases have been performed in the solid state.

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13

Derella, Cassandra C., Kara C. Anderson, Mary N. Woessner, Craig Paterson, and Jason D. Allen. "Ergogenic Effect of Nitrate Supplementation in Clinical Populations: A Systematic Review and Meta-Analysis." Nutrients 16, no. 22 (2024): 3832. http://dx.doi.org/10.3390/nu16223832.

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Background/Objectives: Inorganic nitrate (NO3−) supplementation, via its conversion to nitric oxide (NO), has been purported to be ergogenic in healthy individuals. Many disease states are characterized by reduced NO bioavailability and are expected to derive a benefit from NO3−. This systematic review and meta-analysis evaluate the current literature on the ergogenic effect of NO3− supplementation in individuals with cardiopulmonary and metabolic diseases (CPMD). Methods: Relevant databases were searched up to December 2023 for randomized, placebo-controlled crossover trials for aerobic exerc

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Nonnenberg, Christel, Irmgard Frank, and Thomas M. Klapötke. "Die ultraschnelle Kaltreaktion im Treibstoffgemisch Monomethylhydrazin/Distickstofftetroxid: CPMD-Simulation." Angewandte Chemie 116, no. 35 (2004): 4686–89. http://dx.doi.org/10.1002/ange.200454093.

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Pocheć, Michał, Katarzyna M. Krupka, Jarosław J. Panek, Kazimierz Orzechowski, and Aneta Jezierska. "Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies." Molecules 27, no. 4 (2022): 1225. http://dx.doi.org/10.3390/molecules27041225.

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n-Octanol is the object of experimental and theoretical study of spectroscopic signatures and intermolecular interactions. The FTIR measurements were carried out at 293 K for n-octanol and its deuterated form. Special attention was paid to the vibrational features associated with the O-H stretching and the isotope effect. Density Functional Theory (DFT) in its classical formulations was applied to develop static models describing intermolecular hydrogen bond (HB) and isotope effect in the gas phase and using solvent reaction field reproduced by Polarizable Continuum Model (PCM). The Atoms in M

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16

Wojtkowiak, Kamil, Aneta Jezierska, and Jarosław J. Panek. "Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives." Molecules 27, no. 7 (2022): 2299. http://dx.doi.org/10.3390/molecules27072299.

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The intra- and intermolecular interactions of selected quinolone carboxylic acid derivatives were studied in monomers, dimers and crystals. The investigated compounds are well-recognized as medicines or as bases for further studies in drug design. We employed density functional theory (DFT) in its classical formulation to develop gas-phase and solvent reaction field (PCM) models describing geometric, energetic and electronic structure parameters for monomers and dimers. The electronic structure was investigated based on the atoms in molecules (AIM) and natural bond orbital (NBO) theories. Spec

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Sudarmansyah, Ranu, Dedi Koswara, and Nunuy Nurjanah. "NILAI-NILAI PATRIOTISME DALAM CARITA PANTUN MUNDINGLAYA DIKUSUMAH." Widyaparwa 49, no. 2 (2021): 402–12. http://dx.doi.org/10.26499/wdprw.v49i2.673.

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As one of the original oral literary works of the archipelago, folklore story has character values and one of them is the value of patriotism. The purpose of this research is to describe the structure of the story and the values of patriotism contained in the Carita pantun Mundinglaya Dikususmah (CPMD). The method used in this research is an analitic descriptive method by (1) describing the structure of the story and (2) exploring the values of patriotism in the Mundinglaya Dikusumah pantun. After analyzing the CPMD story, the results of the research show that (1) the structure of the Mundingl

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18

Kizior, Beata, Mariusz Michalczyk, Jarosław J. Panek, Wiktor Zierkiewicz, and Aneta Jezierska. "Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches." International Journal of Molecular Sciences 24, no. 2 (2023): 1542. http://dx.doi.org/10.3390/ijms24021542.

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The nature of intra- and intermolecular non-covalent interactions was studied in four naphthalene derivatives commonly referred to as “proton sponges”. Special attention was paid to an intramolecular hydrogen bond present in the protonated form of the compounds. The unsubstituted “proton sponge” served as a reference structure to study the substituent influence on the hydrogen bond (HB) properties. We selected three compounds substituted by methoxy, amino, and nitro groups. The presence of the substituents either retained the parent symmetry or rendered the compounds asymmetric. In order to re

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19

Nonnenberg, Christel, Irmgard Frank, and Thomas M. Klapötke. "Ultrafast Cold Reactions in the Bipropellant Monomethylhydrazine/Nitrogen Tetroxide: CPMD Simulations." Angewandte Chemie International Edition 43, no. 35 (2004): 4586–89. http://dx.doi.org/10.1002/anie.200454093.

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20

Dopieralski, Przemyslaw D., Zdzislaw Latajka, and Ivar Olovsson. "Proton-transfer dynamics in the (HCO3 −)2 dimer of KHCO3 from Car–Parrinello and path-integrals molecular dynamics calculations." Acta Crystallographica Section B Structural Science 66, no. 2 (2010): 222–28. http://dx.doi.org/10.1107/s0108768110002314.

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The proton motion in the (HCO_3^-)2 dimer of KHCO3 at 298 K has been studied with Car–Parrinello molecular dynamics (CPMD) and path-integrals molecular dynamics (PIMD) simulations. According to earlier neutron diffraction studies at 298 K hydrogen is disordered and occupies two positions with an occupancy ratio of 0.804/0.196. A simulation with only one unit cell is not sufficient to reproduce the disorder of the protons found in the experiments. The CPMD results with four cells, 0.783/0.217, are in close agreement with experiment. The motion of the two protons along the O...O bridge is highly

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21

Andreoni, Wanda, and Alessandro Curioni. "New advances in chemistry and materials science with CPMD and parallel computing." Parallel Computing 26, no. 7-8 (2000): 819–42. http://dx.doi.org/10.1016/s0167-8191(00)00014-4.

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22

Wang, Kun, Pan Pan Wu, Tian Tian Zhang, et al. "CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX." ChemistrySelect 4, no. 3 (2019): 997–1006. http://dx.doi.org/10.1002/slct.201804063.

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23

Giusepponi, Simone, Massimo Celino, Fabrizio Cleri, and Amelia Montone. "Hydrogen Storage in MgH₂ Matrices: An Ab-Initio Study of Mg-MgH₂ Interface." Solid State Phenomena 139 (April 2008): 23–28. http://dx.doi.org/10.4028/www.scientific.net/ssp.139.23.

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We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

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24

Wang, Nianliang, Kalyan Chakraborty, and Shigeru Kanemitsu. "Unification of Chowla’s Problem and Maillet–Demyanenko Determinants." Mathematics 11, no. 3 (2023): 655. http://dx.doi.org/10.3390/math11030655.

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Chowla’s (inverse) problem (CP) is to mean a proof of linear independence of cotangent-like values from non-vanishing of L(1,χ)=∑n=1∞χ(n)n. On the other hand, we refer to determinant expressions for the (relative) class number of a cyclotomic field as the Maillet–Demyanenko determinants (MD). Our aim is to develop the theory of discrete Fourier transforms (DFT) with parity and to unify Chowla’s problem and Maillet–Demyanenko determinants (CPMD) as different-looking expressions of the relative class number via the Dedekind determinant and the base change formula.

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25

Kułacz, Karol, Michał Pocheć, Aneta Jezierska, and Jarosław J. Panek. "Naphthazarin Derivatives in the Light of Intra- and Intermolecular Forces." Molecules 26, no. 18 (2021): 5642. http://dx.doi.org/10.3390/molecules26185642.

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Our long-term investigations have been devoted the characterization of intramolecular hydrogen bonds in cyclic compounds. Our previous work covers naphthazarin, the parent compound of two systems discussed in the current work: 2,3-dimethylnaphthazarin (1) and 2,3-dimethoxy-6-methylnaphthazarin (2). Intramolecular hydrogen bonds and substituent effects in these compounds were analyzed on the basis of Density Functional Theory (DFT), Møller–Plesset second-order perturbation theory (MP2), Coupled Clusters with Singles and Doubles (CCSD) and Car-Parrinello Molecular Dynamics (CPMD). The simulation

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Jóźwiak, Kinga, Aneta Jezierska, Jarosław J. Panek, Andrzej Kochel, and Aleksander Filarowski. "Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine." International Journal of Molecular Sciences 24, no. 6 (2023): 5248. http://dx.doi.org/10.3390/ijms24065248.

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This study covers the analysis of isomeric forms of nitrophthalic acids with pyridine. This work dwells on the complementary experimental (X-ray, IR and Raman) and theoretical (Car-Parrinello Molecular Dynamics (CPMD) and Density Functional Theory (DFT)) studies of the obtained complexes. The conducted studies showed that steric repulsion between the nitro group in ortho-position and the carboxyl group causes significant isomeric changes. Modeling of the nitrophthalic acid—pyridine complex yielded a short strong intramolecular hydrogen bond (SSHB). The transition energy from the isomeric form

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27

Yan, Han, and Pei Wang. "Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation." Advanced Materials Research 1015 (August 2014): 598–601. http://dx.doi.org/10.4028/www.scientific.net/amr.1015.598.

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The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum

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Kizior, Beata, Jarosław J. Panek, Bartłomiej M. Szyja, and Aneta Jezierska. "Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car–Parrinello Molecular Dynamics." Symmetry 13, no. 4 (2021): 564. http://dx.doi.org/10.3390/sym13040564.

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Intra- and inter-molecular interactions were studied in 2,3-dichloro-5,8-dihydroxy-1,4-naphthoquinone and 1,4-dihydroxy-anthraquinone to shed more light on the molecular assembly phenomena. The electronic ground and excited states features of the compounds were investigated to find structure-property dependencies. The theoretical study was carried out on the basis of Density Functional Theory (DFT), its Time-Dependent (TD-DFT) extension, and using Car–Parrinello Molecular Dynamics (CPMD). In order to show how the environmental effects modulate the physico-chemical properties, the simulations w

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Raczyński, Kamil, Andrzej Pihut, Jarosław J. Panek, and Aneta Jezierska. "Competition of Intra- and Intermolecular Forces in Anthraquinone and Its Selected Derivatives." Molecules 26, no. 11 (2021): 3448. http://dx.doi.org/10.3390/molecules26113448.

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Intra- and intermolecular forces competition was investigated in the 9,10-anthraquinone (1) and its derivatives both in vacuo and in the crystalline phase. The 1,8-dihydroxy-9,10-anthraquinone (2) and 1,8-dinitro-4,5-dihydroxy-anthraquinone (3) contain Resonance-Assisted Hydrogen Bonds (RAHBs). The intramolecular hydrogen bonds properties were studied in the electronic ground and excited states employing Møller-Plesset second-order perturbation theory (MP2), Density Functional Theory (DFT) method in its classical formulation as well as its time-dependent extension (TD-DFT). The proton potentia

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30

Fadeeva, Yuliya A., Irina V. Fedorova, Mikhail A. Krestyaninov, and Lyubov P. Safonova. "Structural characterization of H3PO3 and H3PO4 acids solutions in DMF: Spectral analysis and CPMD simulation." Journal of Molecular Liquids 300 (February 2020): 112342. http://dx.doi.org/10.1016/j.molliq.2019.112342.

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Hutter, Jürg, and Alessandro Curioni. "Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code." Parallel Computing 31, no. 1 (2005): 1–17. http://dx.doi.org/10.1016/j.parco.2004.12.004.

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Piękoś, Patrycja, Aneta Jezierska, Jarosław J. Panek, et al. "Symmetry/Asymmetry of the NHN Hydrogen Bond in Protonated 1,8-Bis(dimethylamino)naphthalene." Symmetry 12, no. 11 (2020): 1924. http://dx.doi.org/10.3390/sym12111924.

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Experimental and theoretical results are presented based on vibrational spectra and motional dynamics of 1,8-bis(dimethylamino)naphthalene (DMAN) and its protonated forms (DMANH+ and the DMANH+ HSO4− complex). The studies of these compounds have been performed in the gas phase and solid-state. Spectroscopic investigations were carried out by infrared spectroscopy (IR), Raman, and incoherent inelastic neutron scattering (IINS) experimental methods. Density functional theory (DFT) and Car–Parrinello molecular dynamics (CPMD) methods were applied to support our experimental findings. The fundamen

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Dai, Wenjun, Xi Yang, Canhuan Liu, et al. "Effects of repetitive transcranial magnetic stimulation over the contralesional dorsal premotor cortex on upper limb function in severe ischaemic stroke: study protocol for a randomised controlled trial." BMJ Open 13, no. 12 (2023): e074037. http://dx.doi.org/10.1136/bmjopen-2023-074037.

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IntroductionRepetitive transcranial magnetic stimulation (rTMS) is an evidence-based treatment widely recommended to promote hand motor recovery after ischaemic stroke. However, the therapeutic efficacy of rTMS over the motor cortex in stroke patients is currently restricted and heterogeneous. This study aimed to determine whether excitatory rTMS over the contralesional dorsal premotor cortex (cPMd) facilitates the functional recovery of the upper limbs during the postacute stage of severe ischaemic stroke.Methods and analysisThis study will be conducted as a single-blind, controlled, randomis

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Saukkoriipi, Jaakko J., and Kari Laasonen. "Density Functional Studies of the Hydrolysis of Aluminum (Chloro)Hydroxide in Water with CPMD and COSMO." Journal of Physical Chemistry A 112, no. 43 (2008): 10873–80. http://dx.doi.org/10.1021/jp804176v.

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Wang, Kun, Dian Kai Liu, Pan Pan Wu, Xue Bin Yu, Long Jiu Cheng, and Jian Guo Zhang. "How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL20." International Journal of Hydrogen Energy 43, no. 43 (2018): 19825–40. http://dx.doi.org/10.1016/j.ijhydene.2018.08.146.

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Hofbauer, Florian, and Irmgard Frank. "CPMD Simulation of a Bimolecular Chemical Reaction: Nucleophilic Attack of a Disulfide Bond under Mechanical Stress." Chemistry - A European Journal 18, no. 51 (2012): 16332–38. http://dx.doi.org/10.1002/chem.201202065.

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Wang, Kun, Jian-Guo Zhang, and Xu-Qiang Lang. "The mechanism of controllable dehydrogenation: CPMD study of M(BH4)x(NH3)y (M = Li, Mg) decomposition." Physical Chemistry Chemical Physics 18, no. 10 (2016): 7015–18. http://dx.doi.org/10.1039/c5cp06808h.

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Tomar, Vikas. "First Principles Calculations of Interfaces in Ultra High Temperature Ceramics." Advances in Science and Technology 89 (October 2014): 100–108. http://dx.doi.org/10.4028/www.scientific.net/ast.89.100.

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This work focuses on understanding the influence of temperature on correlations between thermal conduction and mechanical strength in material interfaces including a high temperature material interface. Analyses examine single crystal ZrB2, single crystal SiC, and a <0001>-<111> ZrB2-SiC interface using a framework based on Car Parrinello molecular dynamics (CPMD)ab-initiosimulation method from 500 K to 2500 K. Analyses indicate that the strength reduction with increase in temperature is strongly correlated to phonon and electron thermal diffusivity change. With increase in tempera

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Poblet, Josep M. "(Invited) Computational Modelling of Super-Reduced Polyoxometalates for Energy Storage." ECS Meeting Abstracts MA2023-01, no. 11 (2023): 1251. http://dx.doi.org/10.1149/ma2023-01111251mtgabs.

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It is well know that polyoxometalates can be reduced at relatively potentials and can act as reservoir of electrons. Very recently, it has been reported that polyoxometalates clusters like Li6[P2W18O62] can achieve very high proton–electron storage capacities in aqueous solution. DFT calculations in combination with classical MD and CPMD simulations were able to substantiate that the physical properties of classical polyoxotungstates, like those of the prototypical Dawson anion [P2W18O62]6-, strongly depend on the presence of collective forces associated to POM concentration, pH and countercat

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Lian, Peng, Jue Li, Dong-Qi Wang, and Dong-Qing Wei. "Car–Parrinello Molecular Dynamics/Molecular Mechanics (CPMD/MM) Simulation Study of Coupling and Uncoupling Mechanisms of Cytochrome P450cam." Journal of Physical Chemistry B 117, no. 26 (2013): 7849–56. http://dx.doi.org/10.1021/jp312107r.

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Zang, Jin-Liang, Quanzi Yuan, Feng-Chao Wang, and Ya-Pu Zhao. "A comparative study of Young’s modulus of single-walled carbon nanotube by CPMD, MD and first principle simulations." Computational Materials Science 46, no. 3 (2009): 621–25. http://dx.doi.org/10.1016/j.commatsci.2009.04.007.

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Xia, Fei-Fei, Dewen Zeng, Hai-Bo Yi, and Chunhui Fang. "Direct Contact versus Solvent-Shared Ion Pairs in Saturated NiCl2 Aqueous Solution: A DFT, CPMD, and EXAFS Investigation." Journal of Physical Chemistry A 117, no. 35 (2013): 8468–76. http://dx.doi.org/10.1021/jp405168r.

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Pocheć, Michał, Karol Kułacz, Jarosław J. Panek, and Aneta Jezierska. "How Substitution Combines with Non-Covalent Interactions to Modulate 1,4-Naphthoquinone and Its Derivatives Molecular Features—Multifactor Studies." International Journal of Molecular Sciences 22, no. 19 (2021): 10357. http://dx.doi.org/10.3390/ijms221910357.

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Substitution is well-known to modulate the physico-chemical properties of molecules. In this study, a combined, multifactor approach was employed to determine a plethora of substitution patterns using –Br and –O-H in 1,4-naphthoquinone and its derivatives. On the basis of classical Density Functional Theory (DFT), 25 models divided into three groups were developed. The first group contains 1,4-naphthoquinone and its derivatives substituted only by –Br. The second group consists of compounds substituted by –Br and one –O-H group. As a result of the substitution, an intramolecular hydrogen bond

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Williams, Robert W., and Daksh Malhotra. "van der Waals corrections to density functional theory calculations: Methane, ethane, ethylene, benzene, formaldehyde, ammonia, water, PBE, and CPMD." Chemical Physics 327, no. 1 (2006): 54–62. http://dx.doi.org/10.1016/j.chemphys.2006.03.037.

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Geicke, Jan, Ingo-Peter Lorenz, Petra Mürschel, and Kurt Polbom. "Dppa als Komplexligand: Metall-Koordination und P-N-Spaltung in Komplexen des Typs [CpM(L)dppa]X (M = Fe, Mn; L = CO, NO) / Dppa as a Ligand: Metal Coordination and P-N Cleavage in Complexes of the Type [CpM(L)dppa]X (M = Fe, Mn; L = CO, NO)." Zeitschrift für Naturforschung B 52, no. 5 (1997): 593–603. http://dx.doi.org/10.1515/znb-1997-0509.

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Abstract The reactions of [CpMn(CO)2(NO)]BF4 or CpFe(CO)2Cl with PPh2NHR (R = Ph, PPh2) lead to the salts [CpML(CO)PPh2NHR]X with monodentate aminophosphine ligands. In the case of R = PPh2 (= dppa) the complexes [CpML(dppa)]X with bidentate dppa are also formed. The salt [CpFe(CO)(dppa)]Cl can be deprotonated to give the neutral complex CpFe(CO){(PPh2)2N)} with the diphosphinoamide ligand, which can be N-alkylated by Mel to afford [CpFe(CO){(PPh2)2NMe}]I. The complex [CpMn(NO)(dppa)]BF4 undergoes a P-N cleavage reaction by the solvent methanol to form [CpMn(NO)(PPh2NH2)(PPh2OMe)]BF4. The non-

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Zhang, Tiantian, Longjiu Cheng, Jianguo Zhang та Kun Wang. "CPMD investigation of α-RDX and ε-CL-20: the transition of deflagration to detonation depending on the self-produced radicals". Physical Chemistry Chemical Physics 22, № 14 (2020): 7421–29. http://dx.doi.org/10.1039/d0cp00050g.

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Alnemrat, Sufian, Joseph P. Hooper, Lidong Guo, and Zongbi Bao. "Structural and bonding properties of small hydrocarbons inside Ca(squarate)-metal organic framework: ab-initio study." Journal of Physics Communications 6, no. 4 (2022): 045001. http://dx.doi.org/10.1088/2399-6528/ac53f9.

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Abstract Ab−initio Molecular Dynamic (MD) and static Density Functional Theory (DFT) are used to study the structural and bonding properties of small hydrocarbon adsorbates inside Ca(squarate)−Metal Organic Framework (MOF). Car−Parrinello Molecular Dynamics (CPMD) simulations of a single−adsorbate−MOF structure are used to obtain the adsorbate most preferred site of adsorption. This site is used for further structural and bonding analyses using static DFT. Unlike many other MOFs; we found that the Ca(squarate)−MOF physisorbs and weakly binds small adsorbate molecules such as C2H2, C2H4, C2H6,

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Wojtkowiak, Kamil, and Aneta Jezierska. "Exploring the Dynamical Nature of Intermolecular Hydrogen Bonds in Benzamide, Quinoline and Benzoic Acid Derivatives." Molecules 27, no. 24 (2022): 8847. http://dx.doi.org/10.3390/molecules27248847.

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The hydrogen bonds properties of 2,6-difluorobenzamide, 5-hydroxyquinoline and 4-hydroxybenzoic acid were investigated by Car–Parrinello and path integral molecular dynamics (CPMD and PIMD), respectively. The computations were carried out in vacuo and in the crystalline phase. The studied complexes possess diverse networks of intermolecular hydrogen bonds (N-H…O, O-H…N and O-H…O). The time evolution of hydrogen bridges gave a deeper insight into bonds dynamics, showing that bridged protons are mostly localized on the donor side; however, the proton transfer phenomenon was registered as well. T

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Lanzillo, N. A., E. B. Watson, J. B. Thomas, S. K. Nayak, and A. Curioni. "Near-surface controls on the composition of growing crystals: Car–Parrinello molecular dynamics (CPMD) simulations of Ti energetics and diffusion in alpha quartz." Geochimica et Cosmochimica Acta 131 (April 2014): 33–46. http://dx.doi.org/10.1016/j.gca.2014.01.015.

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Sahoo, Sudhir K., and Nisanth N. Nair. "CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rh n clusters." Journal of Computational Chemistry 37, no. 18 (2016): 1657–67. http://dx.doi.org/10.1002/jcc.24379.

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