Log in

Relevant bibliographies by topics / Ab initio molecular dynamics. DFT / Journal articles

To see the other types of publications on this topic, follow the link: Ab initio molecular dynamics. DFT.

Journal articles on the topic 'Ab initio molecular dynamics. DFT'

Author: Grafiati

Published: 21 December 2024

Last updated: 31 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Ab initio molecular dynamics. DFT.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Muriel, Wilver A., Juan F. Botero-Cadavid, Carlos Cárdenas, and William Rodríguez-Córdoba. "A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution." Physical Chemistry Chemical Physics 20, no. 46 (2018): 29399–411. http://dx.doi.org/10.1039/c8cp06145a.

Full text

Abstract:

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

APA, Harvard, Vancouver, ISO, and other styles

2

Marinho, Enesio, and Pedro Alves da Silva Autreto. "Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation." Physical Chemistry Chemical Physics 23, no. 15 (2021): 9483–91. http://dx.doi.org/10.1039/d0cp06684b.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Vojvodin, Cameron S., Sean T. Holmes, Lara K. Watanabe, Jeremy M. Rawson, and Robert W. Schurko. "Multi-component crystals containing urea: mechanochemical synthesis and characterization by ³⁵Cl solid-state NMR spectroscopy and DFT calculations." CrystEngComm 24, no. 14 (2022): 2626–41. http://dx.doi.org/10.1039/d1ce01610e.

Full text

Abstract:

This work discusses the mechanochemical synthesis and characterization of five urea multicomponent crystals by XRD, solid-state NMR, DFT and ab initio molecular dynamics calculations to provide insights into their molecular-level structures.

APA, Harvard, Vancouver, ISO, and other styles

4

Pezzotti, Simone, Daria Ruth Galimberti, and Marie-Pierre Gaigeot. "Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface." Physical Chemistry Chemical Physics 21, no. 40 (2019): 22188–202. http://dx.doi.org/10.1039/c9cp02766a.

Full text

Abstract:

Through the prism of the rather controversial and elusive silica/water interface, ab initio DFT-based molecular dynamics simulations of the structure and non-linear SFG spectroscopy of the interface are analysed.

APA, Harvard, Vancouver, ISO, and other styles

5

Laconsay, Croix J., Ka Yi Tsui, and Dean J. Tantillo. "Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations." Chemical Science 11, no. 8 (2020): 2231–42. http://dx.doi.org/10.1039/c9sc05161a.

Full text

Abstract:

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

APA, Harvard, Vancouver, ISO, and other styles

6

Lou, Ping. "Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study." RSC Advances 5, no. 68 (2015): 55458–67. http://dx.doi.org/10.1039/c5ra08331a.

Full text

Abstract:

Hybrid structures of a zigzag edge BN nanoribbon/single-walled carbon nanotube, have been studied via standard spin-polarized density functional theory (DFT) calculations as well as ab initio molecular dynamics (MD) simulations.

APA, Harvard, Vancouver, ISO, and other styles

7

Sheng, Tian, Jin-Yu Ye, Wen-Feng Lin, and Shi-Gang Sun. "An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations." Physical Chemistry Chemical Physics 19, no. 11 (2017): 7476–80. http://dx.doi.org/10.1039/c6cp08522a.

Full text

Abstract:

In this work, we have studied methanol oxidation mechanisms on RuO<sub>2</sub>(100) by using density functional theory (DFT) calculations and ab initio molecular dynamics (MD) simulations with some explicit interfacial water molecules.

APA, Harvard, Vancouver, ISO, and other styles

8

Chen, Chun-Teh, Francisco J. Martin-Martinez, Gang Seob Jung, and Markus J. Buehler. "Polydopamine and eumelanin molecular structures investigated with ab initio calculations." Chemical Science 8, no. 2 (2017): 1631–41. http://dx.doi.org/10.1039/c6sc04692d.

Full text

Abstract:

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

APA, Harvard, Vancouver, ISO, and other styles

9

Saiz, Fernan, and Nick Quirke. "The excess electron in polymer nanocomposites." Physical Chemistry Chemical Physics 20, no. 43 (2018): 27528–38. http://dx.doi.org/10.1039/c8cp04741c.

Full text

Abstract:

We have used ab initio molecular dynamics and density-functional theory (DFT) calculations at the B3LYP/6-31G** level of theory to evaluate the energy and localisation of excess electrons at a number of representative interfaces of polymer nanocomposites.

APA, Harvard, Vancouver, ISO, and other styles

10

Kim, Chang-Eun, Jonathan M. Skelton, Aron Walsh, and Aloysius Soon. "Solid-state chemistry of glassy antimony oxides." Journal of Materials Chemistry C 3, no. 43 (2015): 11349–56. http://dx.doi.org/10.1039/c5tc02191j.

Full text

Abstract:

Using hybrid density-functional theory (DFT) and ab initio molecular dynamics, we calculate and characterize glassy amorphous antimony oxides in elevated oxygen environments, and provide information on how their atomic and electronic structures change as a function of their oxygen environment.

APA, Harvard, Vancouver, ISO, and other styles

11

Lee, Byung Do, Jin-Woong Lee, Joonseo Park, Min Young Cho, Woon Bae Park, and Kee-Sun Sohn. "Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy." RSC Advances 12, no. 48 (2022): 31156–66. http://dx.doi.org/10.1039/d2ra05889h.

Full text

Abstract:

When constructing a partially occupied model structure for use in density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations, the selection of appropriate configurations has been a vexing issue. We suggest a reasonable strategy to sort out this issue.

APA, Harvard, Vancouver, ISO, and other styles

12

Krynski, M., W. Wrobel, J. R. Dygas, M. Malys, F. Krok, and I. Abrahams. "An ab initio study of oxide ion dynamics in type-II Bi3NbO7." Journal of Materials Chemistry A 3, no. 43 (2015): 21882–90. http://dx.doi.org/10.1039/c5ta03989d.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Hu, Jiye, Kyongjin Pang, and Bizhang Dong. "Mechanism and identify photolysis products of fluopyram under TiO2: Experiments, DFT and ab initio Molecular dynamics study." SDRP Journal of Earth Sciences & Environmental Studies 4, no. 4 (2019): 681–90. http://dx.doi.org/10.25177/jeses.4.3.ra.504.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Batista, Patrick R., Lucas C. Ducati, and Jochen Autschbach. "Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis." Physical Chemistry Chemical Physics 23, no. 22 (2021): 12864–80. http://dx.doi.org/10.1039/d0cp05849a.

Full text

Abstract:

Ab initio molecular dynamics and relativistic DFT calculations were combined to provide a much more realistic computational model that reproduces the large magnitudes of the Pt<sup>III</sup>–Pt<sup>III</sup> NMR coupling constants and <sup>195</sup>Pt<sup>III</sup> chemical shifts.

APA, Harvard, Vancouver, ISO, and other styles

15

Tereshchuk, Polina, Maurício J. Piotrowski, and Juarez L. F. Da Silva. "Atomic structure of the La/Pt(111) and Ce/Pt(111) surfaces revealed by DFT+U calculations." RSC Advances 5, no. 1 (2015): 521–28. http://dx.doi.org/10.1039/c4ra10322j.

Full text

APA, Harvard, Vancouver, ISO, and other styles

16

Gao, Fei, Eric J. Bylaska, and William J. Weber. "Defect Properties in GaN: Ab Initio and Empirical Potential Calculations." Materials Science Forum 475-479 (January 2005): 3087–90. http://dx.doi.org/10.4028/www.scientific.net/msf.475-479.3087.

Full text

Abstract:

The defect properties and atomic configurations in GaN have been comparatively investigated using density functional theory (DFT) and molecular dynamics method with two representative potentials. The DFT calculations show that the relaxation of vacancies is generally small, but the relaxation around antisite defects is large. The N interstitials, starting from any possible configurations, eventually relax into a N+-N< 0 2 11 > split interstitial. In the case of Ga interstitials, the most stable configuration is a Ga octahedral interstitial, but the Ga+-Ga< 0 2 11 > split interstiti

APA, Harvard, Vancouver, ISO, and other styles

17

Schwenk, C. F., and B. M. Rode. "Ab initio QM/MM MD simulations of the hydrated Ca2+ ion." Pure and Applied Chemistry 76, no. 1 (2004): 37–47. http://dx.doi.org/10.1351/pac200476010037.

Full text

Abstract:

The comparison of two different combined quantum mechanical (QM)/molecular mechanical (MM) simulations treating the quantum mechanical region at Hartree-Fock (HF) and B3-LYP density functional theory (DFT) level allowed us to determine structural and dynamical properties of the hydrated calcium ion. The structure is discussed in terms of radial distribution functions, coordination number distributions, and various angular distributions and the dynamical properties, as librations and vibrations, reorientational times and mean residence times were evaluated by means of velocity autocorrelation f

APA, Harvard, Vancouver, ISO, and other styles

18

Lou, Ping. "Room-temperature metal-free ferromagnetism, stability, and spin transport properties in topologically fluorinated silicon carbide nanotubes." RSC Advances 6, no. 46 (2016): 39595–604. http://dx.doi.org/10.1039/c6ra00839a.

Full text

Abstract:

A new topologically fluorinated armchair single-walled silicon carbide nanotube has been predicted via first principles density functional theory (DFT) and nonequilibrium Green's function method, as well as ab initio molecular dynamic (MD) simulations.

APA, Harvard, Vancouver, ISO, and other styles

19

Karibayev, Mirat, Bauyrzhan Myrzakhmetov, Yanwei Wang, and Almagul Mentbayeva. "Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study." Molecules 29, no. 20 (2024): 4869. http://dx.doi.org/10.3390/molecules29204869.

Full text

Abstract:

The chemical stability of tetramethylammonium (TMA) head groups, both with and without the presence of a choline chloride and ethylene glycol-based deep eutectic solvent (DES), was studied using Density Functional Theory (DFT) calculations and ab initio Molecular Dynamics (MD) simulations. DFT calculations of transition state energetics (ΔEreaction, ΔGreaction, ΔEactivation, and ΔGactivation) for key degradation mechanisms, ylide formation (YF) and nucleophilic substitution (SN2), suggested that the presence of DES enhances the stability of the TMA head groups compared to systems without DES.

APA, Harvard, Vancouver, ISO, and other styles

20

Mariñoso Guiu, Joan, Antoni Macià, and Stefan T. Bromley. "How to accurately model IR spectra of nanosized silicate grains." Proceedings of the International Astronomical Union 15, S350 (2019): 431–33. http://dx.doi.org/10.1017/s174392132000006x.

Full text

Abstract:

AbstractWe assess the accuracy of various computational methods for obtaining infrared (IR) spectra of nanosized silicate dust grains directly from their atomistic structure and atomic motions. First, IR spectra for a selection of small nanosilicate clusters with a range of sizes and chemical compositions are obtained within the harmonic oscillator approximation employing density functional theory (DFT) based quantum chemical calculations. To check if anharmonic effects play a significant role in the IR spectra of these nanoclusters, we further obtain their IR spectra from finite temperature D

APA, Harvard, Vancouver, ISO, and other styles

21

Dixit, Mudit, Dan Thomas Major, and Sourav Pal. "Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study." Chemical Physics Letters 651 (May 2016): 178–82. http://dx.doi.org/10.1016/j.cplett.2016.03.030.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Mazurek, Anna Helena, Łukasz Szeleszczuk, and Dariusz Maciej Pisklak. "A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations." International Journal of Molecular Sciences 22, no. 9 (2021): 4378. http://dx.doi.org/10.3390/ijms22094378.

Full text

Abstract:

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that incl

APA, Harvard, Vancouver, ISO, and other styles

23

LUKEŠ, VLADIMÍR, ROLAND ŠOLC, MARIO BARBATTI, HANS LISCHKA, and HARALD-FRIEDRICH KAUFFMANN. "TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS." Journal of Theoretical and Computational Chemistry 09, no. 01 (2010): 249–63. http://dx.doi.org/10.1142/s0219633610005645.

Full text

Abstract:

A systematic study of torsional potential curves in electronic ground state based on second-order Møller–Plesset energy (MP2), density functional theory (DFT), and Austin mode 1 (AM1) methods is presented for para-phenylenevinylene oligomers constructed from two to four aromatic rings. The semiempirical AM1 approach gives the correct location of potential energy minima in comparison with the reference MP2 calculations and literature data. However, the semiempirical AM1 energy barriers at perpendicular orientation are ca. 30% smaller than the MP2 ones. The DFT calculations indicate optimal plan

APA, Harvard, Vancouver, ISO, and other styles

24

Hanh, Tran Thi Thu. "Adsorption capacity of a hydrogen atom on the 2D silicon carbide surface." Communications in Physics 33, no. 3 (2023): 321. http://dx.doi.org/10.15625/0868-3166/18091.

Full text

Abstract:

Hydrogen adsorption on two-dimensional (2D) silicon carbide (SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable adsorption sites of a hydrogen atom on the 2D SiC were found at the top sites (TSi and TC, of which the most stable adsorption site is TSi). The adsorption of a hydrogen atom on 2D silicon carbide led to local structural changes in silicon carbide.

APA, Harvard, Vancouver, ISO, and other styles

25

Wong, Stephanie Y. Y., Pierre-Nicholas Roy, and Alex Brown. "Ab initio electronic structure and direct dynamics simulations of CH3OCl." Canadian Journal of Chemistry 87, no. 7 (2009): 1022–29. http://dx.doi.org/10.1139/v09-073.

Full text

Abstract:

The ground (X1A′) and two lowest lying excited singlet states (11A″ and 21A′) of methyl hypochlorite have been examined using ab initio electronic structure techniques to validate computationally efficient methods, upon which direct dynamics can be based, versus high-level ones, for which direct dynamics would be intractable. Ground-state equilibrium geometries and vibrational frequencies determined using density functional theory (DFT) with the 6-31G(d) basis set are tested against coupled-cluster theory (CCSD(T)) results from the literature. Vertical excitation energies and transition dipole

APA, Harvard, Vancouver, ISO, and other styles

26

He, Yurong, Peng Zhao, Wenping Guo, et al. "Hägg carbide surfaces induced Pt morphological changes: a theoretical insight." Catalysis Science & Technology 6, no. 17 (2016): 6726–38. http://dx.doi.org/10.1039/c6cy00764c.

Full text

Abstract:

Comprehensive spin-polarized density functional theory (DFT) combined with ab initio molecular dynamic (AIMD) simulations have been performed to explore the structures, energies, and diffusion behavior of platinum on Fe<sub>5</sub>C<sub>2</sub> surfaces with importance in Fischer–Tropsch (F–T) catalysis.

APA, Harvard, Vancouver, ISO, and other styles

27

Molla, M. R., A. Z. Ziauddin Ahmed, and G. M. Bhuiyan. "Static and Dynamic Properties of Elemental Liquid Pd: An Orbital Free Molecular Dynamic Study." Journal of Nepal Physical Society 6, no. 1 (2020): 59–67. http://dx.doi.org/10.3126/jnphyssoc.v6i1.30522.

Full text

Abstract:

We have studied the static and dynamic properties of liquid metal, namely Pd at thermodynamic state T=1853K within the scope of the orbital free ab-initio molecular dynamics (OF-AIMD) simulation technique. In this simulation process, electronic energy is calculated by using the Hohenberg-Kohn version of DFT. Here the electron-ion interaction energy functional is approximated by a local pseudopotential prescribed by Bhuiyan et al. The local density approximation is used to describe the exchange-correlation energy functional. The static structure factor, S(q), pair distribution function, g(r), c

APA, Harvard, Vancouver, ISO, and other styles

28

Ludt, Christian, Dirk C. Meyer, and Matthias Zschornak. "Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics." Materials 17, no. 5 (2024): 1023. http://dx.doi.org/10.3390/ma17051023.

Full text

Abstract:

The ferroelectric phase transition of the perovskite barium titanate as well as its technical importance regarding the switching of respective polar properties is well known and has been thoroughly studied, both experimentally and on theoretical grounds. While details about the phase diagram as well as transition temperatures are experimentally well known, the theoretical approaches still face difficulties in contributing a detailed description of these phase transitions. Within this work, a new methodological approach is introduced to revisit the ferroelectric phase transition with first-prin

APA, Harvard, Vancouver, ISO, and other styles

29

Abramyan, Ara, Zhiwei Liu, and Vojislava Pophristic. "An ab-initio study of pyrrole and imidazole arylamides." Journal of the Serbian Chemical Society 78, no. 11 (2013): 1789–95. http://dx.doi.org/10.2298/jsc130929104a.

Full text

Abstract:

Arylamide foldamers have been shown to have a number of biological and medicinal applications. For example, a class of pyrrole-imidazole polyamide foldamers is capable of binding specific DNA sequences and preventing development of various gene disorders, most importantly cancer. Molecular dynamics (MD) simulations can provide crucial details in understanding the atomic level events related to foldamer/DNA binding. An important first step in the accurate simulation of these foldamer/DNA systems is the reparametrization of force field parameters for torsion around the aryl-amide bonds. Here we

APA, Harvard, Vancouver, ISO, and other styles

30

Shiranirad, Mozhdeh, and Niall J. English. "Development of Machine Learning Atomistic Potential for Molecular Simulation of Hematite–Water Interfaces." Crystals 14, no. 11 (2024): 930. http://dx.doi.org/10.3390/cryst14110930.

Full text

Abstract:

A novel approach for constructing a machine-learned potential energy surface (MLP) from unlabeled training data is presented. Utilizing neural networks augmented with a pool-based active learning sampling method, a potential energy surface (PES) is developed for the accurate modeling of interfaces of hematite iron oxide and water, fitting the much more expensive density functional theory (DFT). Molecular dynamics simulations were performed using this DFT-based PES to characterize the structural and energetic properties of the system. By utilizing the developed machine learning potential (MLP),

APA, Harvard, Vancouver, ISO, and other styles

31

Wang, Weihua, Wenling Feng, Wenliang Wang, and Ping Li. "Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study." Molecules 23, no. 10 (2018): 2685. http://dx.doi.org/10.3390/molecules23102685.

Full text

Abstract:

To explore the potential reactivity of the methylidyne radical (CH) toward 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the reaction mechanism between them has been systematically investigated employing the density functional theory (DFT) and ab initio molecular dynamics simulations. The relevant thermodynamic and kinetic parameters in the possible reaction pathways have been discussed as well as the IR spectra and hyperfine coupling constants (hfcc’s) of the major products. Different from the reaction of the CH radical with 2,3,7,8-tetrachlorodibenzofuran, CH radical can attack all the C-C bon

APA, Harvard, Vancouver, ISO, and other styles

32

Laporte, Sara, Fabio Finocchi, Lorenzo Paulatto, et al. "Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)." Physical Chemistry Chemical Physics 17, no. 31 (2015): 20382–90. http://dx.doi.org/10.1039/c5cp02097b.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Haddad, Elie, Simon Sprocq, Leonard Schue, et al. "Electronic and Vibrational Properties of Episulfide-Graphene Materials." ECS Meeting Abstracts MA2023-01, no. 13 (2023): 1320. http://dx.doi.org/10.1149/ma2023-01131320mtgabs.

Full text

Abstract:

Our group has investigated the stability of sulfur adatoms on graphene obtained by a direct reaction of highly oriented pyrolytic graphite (HOPG) with elemental sulfur. With the help of density functional theory (DFT) calculations, we have developed different models of the structure and evaluated the electronic and vibrational properties of synthesized graphene-sulfur (GS) materials. Our structural models are based on sulfur atoms covalently attached to graphene. The DFT electronic structure calculations support the formation of a strong and stable sulfur bonding to graphene and give a chemica

APA, Harvard, Vancouver, ISO, and other styles

34

Chentouf, Sara, Jean Marc Raulot, Hafid Aourag, and Thierry Grosdidier. "Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D0₃ Fe₃Al." Materials Science Forum 706-709 (January 2012): 1095–99. http://dx.doi.org/10.4028/www.scientific.net/msf.706-709.1095.

Full text

Abstract:

The formation energies of the T.M impurities Ti and Zr were calculated using DFT calculations at absolute zero and ab initio MD simulations at 300 K. We found that, with increasing temperature, Zr impurities become more stable and prefer to segregate at the interface of ∑5 (310)[001] grain boundary. In the case of Ti, the results show that it remains a stable defect when temperature increases.

APA, Harvard, Vancouver, ISO, and other styles

35

Krishnan, Yogeshwaran, Aaron Byrne, and Niall English. "Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation." Energies 11, no. 10 (2018): 2570. http://dx.doi.org/10.3390/en11102570.

Full text

Abstract:

The accurate ab-initio modelling of prototypical and well-representative photo-active interfaces for candidate dye-sensitised solar cells is a challenging problem. To this end, using ab-initio molecular-dynamics (AIMD) simulation based on Density Functional Theory (DFT), the effects of explicit solvation by iodide-based, I−[bmim]+ room-temperature ionic liquids (RTILs) have been assessed on modelling a N719-chromophore sensitising dye adsorbed onto an anatase-titania (101) surface. In particular, the vibrational spectra for this model photo-active interface were calculated by means of Fourier

APA, Harvard, Vancouver, ISO, and other styles

36

Mpourmpakis, Giannis, Emmanuel Tylianakis, and George Froudakis. "Hydrogen Storage in Carbon Nanotubes: A Multi-Scale Theoretical Study." Journal of Nanoscience and Nanotechnology 6, no. 1 (2006): 87–90. http://dx.doi.org/10.1166/jnn.2006.17909.

Full text

Abstract:

A Combination of quantum and classical calculations has been performed to investigate the hydrogen storage in single-walled carbon nanotubes (SWNTs). The ab-initio calculations at the Density Functional level of Theory (DFT) show the nature of hydrogen interaction in selected sites of a (5,5) tube walls. On top of this, Molecular Dynamics simulations model large scale nanotube systems and reproduce the storage capacity under variant temperature conditions. Our results indicate that the interaction of hydrogen with SWNTs is very weak and slightly increase of temperature, causes hydrogen diffusi

APA, Harvard, Vancouver, ISO, and other styles

37

Tiwari, Nidhi, Seenivasan Hariharan, and Ashwani K. Tiwari. "Effect of temperature on CO oxidation over Pt(111) in two-dimensional confinement." Journal of Chemical Physics 157, no. 14 (2022): 144701. http://dx.doi.org/10.1063/5.0116783.

Full text

Abstract:

Confined catalysis between a two-dimensional (2D) cover and metal surfaces has provided a unique environment with enhanced activity compared to uncovered metal surfaces. Within this 2D confinement, weakened adsorption and lowered activation energies were observed using surface science experiments and density functional theory (DFT) calculations. Computationally, the role of electronic and mechanical factors responsible for the improved activity was deduced only from static DFT calculations. This demands a detailed investigation on the dynamics of reactions under 2D confinement, including tempe

APA, Harvard, Vancouver, ISO, and other styles

38

Becker, Andreas, Nadine Nettelmann, Ulrike Kramm, Winfried Lorenzen, Martin French, and Ronald Redmer. "Modeling giant planets and brown dwarfs." Proceedings of the International Astronomical Union 6, S276 (2010): 473–74. http://dx.doi.org/10.1017/s1743921311020850.

Full text

Abstract:

AbstractWe present new results in modeling the interiors of Giant Planets (GP) and Brown Dwarfs (BD). In general models of the interior rely on equation of state data for planetary materials which have considerable uncertainties in the high-pressure domain. Our calculations are based on ab initio equation of state (EOS) data for hydrogen, helium, hydrogen-helium mixtures and water as the representative of all heavier elements or ices using finite-temperature density functional theory molecular dynamics (FT-DFT-MD) simulations. We compare results for the BD Gliese 229B calculated with Saumon-Ch

APA, Harvard, Vancouver, ISO, and other styles

39

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.

Full text

Abstract:

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,

APA, Harvard, Vancouver, ISO, and other styles

40

Hu, Hang, and Alejandro D. Rey. "Multi-step modeling of liquid crystals using ab initio molecular packing and hybrid quantum mechanics/molecular mechanics simulations." Journal of Theoretical and Computational Chemistry 16, no. 02 (2017): 1750012. http://dx.doi.org/10.1142/s0219633617500122.

Full text

Abstract:

A density functional theory (DFT) based multi-step simulation method is used to characterize the detailed molecular structure and inter/intra- molecular interactions of two benchmark liquid crystals (LC) 5CB, 8CB and a novel tri-biphenyl ring bent core LC material. The method uses hybrid DFT at the B3LYP/6-31G* level to obtain molecular structure and Raman data. These results are fed to a crystal packing simulation to find possible crystal structures. A pico-second quantum mechanics/molecular mechanics (QM/MM) simulation model is built for the selected structures with lower overall energy as w

APA, Harvard, Vancouver, ISO, and other styles

41

Kang, Qingxin, Guofeng Wang, Qing Liu, et al. "Investigation for oxidation mechanism of CrN: A combination of DFT and ab initio molecular dynamics study." Journal of Alloys and Compounds 885 (December 2021): 160940. http://dx.doi.org/10.1016/j.jallcom.2021.160940.

Full text

APA, Harvard, Vancouver, ISO, and other styles

42

Rodríguez-Santiago, Luis, Jorge Alí-Torres, Pietro Vidossich, and Mariona Sodupe. "Coordination properties of a metal chelator clioquinol to Zn2+ studied by static DFT and ab initio molecular dynamics." Physical Chemistry Chemical Physics 17, no. 20 (2015): 13582–89. http://dx.doi.org/10.1039/c5cp01615k.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Xie, Ke Qiang, Jian Wen Tang, Xiu Min Chen, Wen Hui Ma, Bin Yang, and Zi Li Liu. "Structure Simulation Calculation of Impurities B with Fe, Al or Ca in Metallurgical Grade Silicon." Materials Science Forum 750 (March 2013): 216–19. http://dx.doi.org/10.4028/www.scientific.net/msf.750.216.

Full text

Abstract:

Ab initio molecular dynamics (MD) calculations had been performed in this work to simulate the interactions of B with Fe, Al or Ca in metallurgical-grade silicon (MG-Si). The temperature of the MD simulations is 0K, the simulation time is 1ps. All the calculations were performed by using the CASTEP module of Materials Studio 4.3 software package. The geometry optimizations of impurities B with Fe, Al and Ca in MG-Si were performed with density functional theory (DFT) calculation. The Density of States of the optimized structures was calculated and the results have the potential application in

APA, Harvard, Vancouver, ISO, and other styles

44

Landa, Alexander, Per Söderlind, John Roehling, and Joseph T. McKeown. "Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling." Applied Sciences 15, no. 2 (2025): 896. https://doi.org/10.3390/app15020896.

Full text

Abstract:

We present thermodynamic properties for liquid uranium obtained from classical molecular dynamics (MD) simulations and the first-principles theory. The coexisting phases method incorporated within MD modeling defines the melting temperature of uranium in good agreement with the experiment. The calculated melting enthalpy is in agreement with the experimental range. Classical MD simulations show that ionic contribution to the total specific heat of uranium does not depend on temperature. The density of states at the Fermi level, which is a crucial parameter in the determination of the electroni

APA, Harvard, Vancouver, ISO, and other styles

45

Łuczyńska, Katarzyna, Kacper Drużbicki, Tomasz Runka, Norbert Pałka, and Jan Węsicki. "Vibrational Response of Felodipine in the THz Domain: Optical and Neutron Spectroscopy Versus Plane-Wave DFT Modeling." Journal of Infrared, Millimeter, and Terahertz Waves 41, no. 11 (2019): 1301–36. http://dx.doi.org/10.1007/s10762-019-00634-9.

Full text

Abstract:

Abstract We present a joint experimental and computational terahertz (THz) spectroscopy study of the most stable polymorph (form I) of an antihypertensive pharmaceutical solid, felodipine (FLD). The vibrational response has been analyzed at room temperature by combining optical (THz-TDS, FT-IR, THz-Raman) and neutron (INS) terahertz spectroscopy. With the challenging example of a large and flexible molecular solid, we illustrate the complementarity of the experimental techniques. We show how the results can be understood by employing ab initio modeling and discuss current progress in the field

APA, Harvard, Vancouver, ISO, and other styles

46

Baba, Takeshi, Keitaro Sodeyama, Yoshiumi Kawamura, and Yoshitaka Tateyama. "Li-ion transport at the interface between a graphite anode and Li2CO3 solid electrolyte interphase: ab initio molecular dynamics study." Physical Chemistry Chemical Physics 22, no. 19 (2020): 10764–74. http://dx.doi.org/10.1039/c9cp06608j.

Full text

Abstract:

DFT calculation based free energy profile for Li-ion transport across graphite anode/Li<sub>2</sub>CO<sub>3</sub> SEI interface, indicating how to understand the profile change between discharging and charging in battery.

APA, Harvard, Vancouver, ISO, and other styles

47

Abdel-Mottaleb, M. S. A. "On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors." Journal of Chemistry 2019 (January 2, 2019): 1–14. http://dx.doi.org/10.1155/2019/8359527.

Full text

Abstract:

As a part of our interest in the excited-state dynamics of flexible materials, we have undertaken a theoretical investigation to the photo-induced reactions of 2-[4-(dimethylamino)benzylidene]malononitrile (BMN) by a combination of the density functional theory, its extended time-dependent (TD-DFT) single reference, and ab initio molecular dynamic (MD) simulations. The results showed that double-bond twisting and the neighbor single-bond twisting togetherness in the excited singlet state is the most important nonradiative deactivation channel to the ground state. Double- and single-bond twisti

APA, Harvard, Vancouver, ISO, and other styles

48

Karakas, A., Y. Ceylan, M. Karakaya, et al. "One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin." Open Chemistry 16, no. 1 (2018): 1242–47. http://dx.doi.org/10.1515/chem-2018-0134.

Full text

Abstract:

AbstractThe dispersion-free dipole polarizability (α) computations for chlorophyll a (1) and crocin (2) have been achieved by density functional theory (DFT) at B3LYP/ 6-31G(d) level. The measured one-photon absorption (OPA) wavelengths are quite consistence with the theoretically obtained values. Ab-initio quantum chemical calculations (time-dependent Hartree-Fock (TDHF)) have been implemented to reveal the static second hyperpolarizabilities (γ) and dynamic dipole polarizabilities of the title molecules. The examined compounds display γ with non-zero values, introducing their third-order non

APA, Harvard, Vancouver, ISO, and other styles

49

Aviles Sanchez, Alejandro, Maryam Ghotbi, and Perla B. Balbuena. "Electron Transfer through Molecular Films for Neuromorphic Computing." ECS Meeting Abstracts MA2025-01, no. 63 (2025): 3069. https://doi.org/10.1149/ma2025-01633069mtgabs.

Full text

Abstract:

The development of materials with neuromorphic behavior is essential for advancing computing hardware capable of mimicking biological neural networks. This work presents a comparative study of electron transfer mechanisms in thin films of two distinct types of materials with neuromorphic potential: (i) metal complexes such as [RuᴵᴵL₂](PF₆)₂, where L represents 2,6-bis(phenylazo)pyridine, and (ii) electroactive metal-organic frameworks (MOFs) like Zn²⁺-pyrazolate-based MOF with redox-active naphthalene diimide (NDI) groups, referred to as Zn(pyrazol-NDI) (where pyrazol-NDI = 1,4-bis[(3,5-dimeth

APA, Harvard, Vancouver, ISO, and other styles

50

Tachikawa, Hiroto, and Hiroshi Kawabata. "Interaction between Thymine Dimer and Flavin−Adenine Dinucleotide: A DFT and Direct Ab Initio Molecular Dynamics Study." Journal of Physical Chemistry B 112, no. 24 (2008): 7315–19. http://dx.doi.org/10.1021/jp801564t.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!