Relevant bibliographies by topics / Atoms-in-Molecule (AIM)

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  2. Dissertations / Theses
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  5. Conference papers

Academic literature on the topic 'Atoms-in-Molecule (AIM)'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Atoms-in-Molecule (AIM)"

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Chaudhary, Manoj Kumar, Tarun Chaudhary, and Bhawani Datt Joshi. "Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach." BIBECHANA 18, no. 1 (2021): 48–57. http://dx.doi.org/10.3126/bibechana.v18i1.29036.

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The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman).. The intramolecular H-bond of the molecule has been inspected from the Atoms in Molecule (AIM) approach which infers that there exist partial covalent H-bond in nature. The protein-ligand binding activity of the drug molecule has been analyzed theoretically from the molecular docking approach with the predicted targets in terms of binding energy and conventional H-bond with residue. The molecular docking analysis of the title molecule explores that the binding energy with t
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Yuan, Chengqian, Haiming Wu, Meiye Jia, Peifeng Su, Zhixun Luo, and Jiannian Yao. "A theoretical study of weak interactions in phenylenediamine homodimer clusters." Physical Chemistry Chemical Physics 18, no. 42 (2016): 29249–57. http://dx.doi.org/10.1039/c6cp04922b.

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Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.
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Felegari, Zahra, and Majid Monajjemi. "AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide as an anticancer drug: A density functional theory study." Journal of Theoretical and Computational Chemistry 14, no. 03 (2015): 1550021. http://dx.doi.org/10.1142/s0219633615500212.

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In this work, the molecular structures of single-walled carbon nanotube (SWCNT), cyclophosphamide and cyclophosphamide–SWCNT complex were optimized B3LYP/6–31G* level of theory. The nanotube used in this study was a (5,5) SWCNT including 150 C atoms. The NBO analysis showed that the transfer electron can be occurred from the lone pair of oxygen (donor atom) in the cyclophosphamide to the σ* or π* orbitals of the carbon atoms (acceptor atoms) in the SWCNT. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and energy gap (HOMO–LUMO) were calculated for the
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Srinivasan, P., and A. David Stephen. "DFT and Bader's AIM analysis of 2,5-,diphenyl-1,3,4-oxadizole molecule: A organic light emitting diode (OLED)." Journal of Theoretical and Computational Chemistry 14, no. 05 (2015): 1550038. http://dx.doi.org/10.1142/s0219633615500388.

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The electron density and conductivity studies of 2,5-diphenyl-1,3,4-oxadizole organic light emitting diode (OLED) based molecule have been calculated from the quantum chemical calculations and combined with the Bader's AIM theory. Density functional theory calculations with B3LYP/aug-cc-PVDZ basis sets was used to determine ground state gas space molecular geometries (bond lengths and bond angles), electron density and bonding features of this molecule. The electron densities at the bond critical point (BCP) of aromatic Car–Car bonds are much stronger than the other bonds in the molecule. The
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Mottaghi, A., and Ali R. Ashrafi. "Topological edge properties of C60+12 n fullerenes." Beilstein Journal of Nanotechnology 4 (June 26, 2013): 400–405. http://dx.doi.org/10.3762/bjnano.4.47.

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A molecular graph M is a simple graph in which atoms and chemical bonds are the vertices and edges of M, respectively. The molecular graph M is called a fullerene graph, if M is the molecular graph of a fullerene molecule. It is well-known that such molecules exist for even integers n ≥ 24 or n = 20. The aim of this paper is to investigate the topological properties of a class of fullerene molecules containing 60 + 12n carbon atoms.
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Putz, Mihai V. "Chemical Bonding by the Chemical Orthogonal Space of Reactivity." International Journal of Molecular Sciences 22, no. 1 (2020): 223. http://dx.doi.org/10.3390/ijms22010223.

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The fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the concepts of chemical power within the chemical orthogonal space (COS) in terms of electronegativity and chemical hardness. Electronegativity and chemical hardness are conceptually orthogonal, since there are opposite tendencies in bonding, i.e., reactivity vs. stability or the HOMO-LUMO middy level vs. the HOMO-LUMO interval (gap). Thus, atoms-in-molecu
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Raghu, Nath Behera, and Michael Kaley Nisheal. "Computational study of some diselenide-based glutathione peroxidase mimics: Effect of E…N (E = Se/Te) intramolecular interaction and E–E bond strength." Journal of Indian Chemical Society Vol. 97, Mar 2020 (2020): 311–16. https://doi.org/10.5281/zenodo.5652922.

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Department of Chemistry, Birla Institute of Technology &amp; Science, Pilani &ndash; K. K. Birla Goa Campus, Zuarinagar-403 726, Goa, India <em>E-mail:</em> rbehera@goa.bits-pilani.ac.in Present address: Tarragona, Spain <em>Manuscript received online 01 December 2019, revised and accepted 26 December 2019</em> There have been growing interests in studying small molecular weight organoselenium compounds as potential mimetics of glutathione peroxidase (GPx). In this regards, the intramolecular E&hellip;N (E = Se/Te) interactions and their effect on the E-E bond strengths in a series of diaryl d
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Wzgarda-Raj, Kinga, Agnieszka J. Rybarczyk-Pirek, Sławomir Wojtulewski, and Marcin Palusiak. "C—Br...S halogen bonds in novel thiourea N-oxide cocrystals: analysis of energetic and QTAIM parameters." Acta Crystallographica Section C Structural Chemistry 76, no. 2 (2020): 170–76. http://dx.doi.org/10.1107/s2053229620000947.

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Cocrystals of thiourea with 4-nitropyridine N-oxide, C5H4N2O3·2CH4N2S, (I), and 3-bromopyridine N-oxide, C5H4BrNO·CH4N2S, (II), crystallize in the monoclinic space group P21/c. In the crystals, molecules of both components are linked by N—H...O hydrogen bonds, creating R 2 1(6) synthons. The bromine substituent of the N-oxide component in (II) is a centre for C—Br...S halogen bonding to the thiourea molecule. Computations based on quantum chemistry methods (quantum theory of atoms in molecules, QTAIM) and atoms in molecules (AIM) theory were performed for a more detailed description of the obs
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Herich, Peter, Lenka Kucková, Jan Moncol, and Jozef Kožíšek. "Charge density study of bis(clonixato)bis(ethanol) bis(imidazole)copper(II) complex." Zeitschrift für Kristallographie - Crystalline Materials 233, no. 9-10 (2018): 745–52. http://dx.doi.org/10.1515/zkri-2018-2070.

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Abstract An experimental electronic structure of bis(clonixato)bis(ethanol) bis(imidazole)copper(II) complex, [Cu(cln)2(im)2(EtOH)2] (cln=clonixato, im=imidazole) (1) has been obtained from single-crystal X-ray diffraction data collected at 100 K using an Incoatec IμS Ag microfocus source. Metal-ligand (ML) bonds and hydrogen bonds (HBs) have been analysed using topological analysis of the experimental electron density with the atoms in molecules (AIM) approach. The central copper atom is octahedrally coordinated by two oxygen atoms from two clonixato anions and two nitrogen atoms from two imi
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McWeeny, Roy. "The Quantum Mechanics of Cohesion." Collection of Czechoslovak Chemical Communications 72, no. 2 (2007): 252–68. http://dx.doi.org/10.1135/cccc20070252.

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We consider the fundamental problem of "what makes atoms stick together in molecules, crystals, or clusters?" The Heitler and London paper (1927) on the hydrogen molecule marked a first attempt to discuss, in terms of quantum mechanics, the interaction of two atoms with unpaired spins. The aim of this note is to show how the primitive concepts used eighty years ago still retain a certain validity even in a much more general context. We consider in fact the interaction of two arbitrary systems, each with a resultant spin angular momentum, and show how the interaction energy depends on the scala
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Dissertations / Theses on the topic "Atoms-in-Molecule (AIM)"

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Dasgupta, Titas. "Investigations Of Mechanical And Thermoelectric Properties Of Group (VIB) Transition Metal Disilicides." Thesis, 2007. https://etd.iisc.ac.in/handle/2005/611.

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Transition Metal (TM) silicides are potential materials for different high temperature applications due to their high melting points and chemical stability at elevated temperatures. In the present work, the possible use of Gr (VIB) disilicides: MoSi2 and CrSi2 for high temperature structural application and thermopower generation respectively are investigated. Literature reports on MoSi2 indicate this material to have excellent mechanical and thermal behaviors at temperatures greater than 1273 K. The major problems limiting its use are the low temperature brittleness and oxidation at intermedia
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Dasgupta, Titas. "Investigations Of Mechanical And Thermoelectric Properties Of Group (VIB) Transition Metal Disilicides." Thesis, 2007. http://hdl.handle.net/2005/611.

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Transition Metal (TM) silicides are potential materials for different high temperature applications due to their high melting points and chemical stability at elevated temperatures. In the present work, the possible use of Gr (VIB) disilicides: MoSi2 and CrSi2 for high temperature structural application and thermopower generation respectively are investigated. Literature reports on MoSi2 indicate this material to have excellent mechanical and thermal behaviors at temperatures greater than 1273 K. The major problems limiting its use are the low temperature brittleness and oxidation at intermedia
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Etim, Emmanuel Edet. "Computational Studies on Interstellar Molecular Species : From Formation to Detection." Thesis, 2016. http://etd.iisc.ac.in/handle/2005/3216.

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Initiated with the purpose of assigning the Fraunhofer lines in the solar spectrum to atomic transitions in the 18th century, the collaboration between spectroscopists and astrophysicists has remained fruitful, successful and ever fascinating. This collaboration has resulted in the unique detection of over 200 different molecular species in the interstellar medium (ISM). These interstellar molecular species play significant roles in diverse fields such as atmospheric chemistry, astrochemistry, prebiotic chemistry, astrophysics, astronomy, astrobiology, etc, and in our understanding of the sola
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Etim, Emmanuel Edet. "Computational Studies on Interstellar Molecular Species : From Formation to Detection." Thesis, 2016. http://hdl.handle.net/2005/3216.

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Initiated with the purpose of assigning the Fraunhofer lines in the solar spectrum to atomic transitions in the 18th century, the collaboration between spectroscopists and astrophysicists has remained fruitful, successful and ever fascinating. This collaboration has resulted in the unique detection of over 200 different molecular species in the interstellar medium (ISM). These interstellar molecular species play significant roles in diverse fields such as atmospheric chemistry, astrochemistry, prebiotic chemistry, astrophysics, astronomy, astrobiology, etc, and in our understanding of the sola
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Books on the topic "Atoms-in-Molecule (AIM)"

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Solymar, L., D. Walsh, and R. R. A. Syms. Bonds. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198829942.003.0005.

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Mechanical properties of bonds are discussed, with the aid of a simple phenomenological model in which the variation of energy as a function of distance between the elements is described in terms of polynomials. The properties of various kinds of bonds (ionic bond, metallic bond, covalent bond, van der Waals bond) are explained with the aid of simple models. Carbon is discussed with two examples: bonds between 60 atoms that lead to the formation of a three-dimensional molecule known as Buckminsterfullerene, and the alternative sheet-shaped configuration known as graphene, that has recently bec
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Book chapters on the topic "Atoms-in-Molecule (AIM)"

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Atkins, Peter. "Networking Opportunities: The Friedel Crafts Reaction." In Reactions. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780199695126.003.0027.

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In the final reaction of this part I am going to help you extend your ability to use our toolkit to build a network of carbon atoms. The reaction I talk about here is one of many that I could have chosen and will give you some insight into the way that organic chemists go about building their intricate constructions. It was devised in 1877 by the French chemist Charles Friedel (1832–1899) and the American chemist James Crafts (1839–1917). There are two kinds of Friedel–Crafts reaction: I shall call them Type 1 and Type 2. The latter is more important, but the former is a bit simpler and I shal
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Sutton, Adrian P. "From the finite to the infinite." In Electronic Structure of Materials. Oxford University PressOxford, 1990. http://dx.doi.org/10.1093/oso/9780198517559.003.0003.

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Abstract In this section we shall consider a series of hypothetical molecules consisting of chains of between two and an infinite number of hydrogen atoms. One aim is to show that the quantum mechanical description of bonding in an infinite linear chain is essentially no different from what we have already discussed in Chapter 2 for a diatomic molecule. In this way we hope to convince you that solids may be thought of as infinite molecules, but, of course, in three dimensions. Another aim is to set up the machinery that we need to discuss an infinite periodic system, such as k-space, Bloch fun
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Atkins, Peter. "Grand Designs: Synthesis." In Reactions. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780199695126.003.0035.

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In this final reaction I am going to show you in the broadest of outlines how chemists build the equivalent of a cathedral. That is, how they synthesize a complicated molecule from scratch. The aim of a synthesis is to take a reasonably readily available laboratory chemical and process it—add bits on, take things off, close rings of atoms, open rings, build flying buttresses, and so on—until the target compound has been made. You could take the view that you should really start from absolute scratch, from the elements themselves, typically hydrogen, carbon, nitrogen, and oxygen, and build the
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Akisheva, Alina, and Iryna Valivodz. "DOCKING ANALYSIS OF THE INTERACTION OF PROPOXAZEPAM WITH BIOTARGETS THAT REGULATE ITS MECHANISM OF ACTION AND PHARMACOLOGICAL ACTIVITY." In Science, technology and innovation in the modern world. Publishing House “Baltija Publishing”, 2023. http://dx.doi.org/10.30525/978-9934-26-364-4-7.

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One of 1.4-benzodiazepine 3-alcoxy derivatives – propoxazepam, possessing high analgetic action, also effectively suppresses experimental seizures of different etiology. Unexpected combination of pharmacological spectrum components suggests its different binding sites of GABAA receptor subunits.The aim of the work was docking analysis of the interaction of Propoxazepam with biotargets that mediate its mechanism of action and pharmacological activity (using experimental data of the propoxazepam conformation and calculated data for the three-dimensional structure of the ligand-binding site and s
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Atkins, Peter. "Irritating Atmospheres: Atmospheric Photochemistry." In Reactions. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780199695126.003.0030.

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The problem of photochemically generated smog begins inside internal combustion engines, where at the high temperatures within the combustion cylinders and the hot exhaust manifold nitrogen molecules and oxygen molecule combine to form nitric oxide, NO. Almost as soon as it is formed, and when the exhaust gases mingle with the atmosphere, some NO is oxidized to the pungent and chemically pugnacious brown gas nitrogen dioxide, NO2, 1. We need to watch what happens when one of these NO2 molecules is exposed to the energetic ultraviolet photons in sunlight. We see a photon strike the molecule and
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Gutteridge, John M. C., and Barry Halliwell. "Oxygen, the breath of life or oxygen, the first toxic oxidizing air pollutant." In Antioxidants in Nutrition, Health, and Disease. Oxford University PressOxford, 1995. http://dx.doi.org/10.1093/oso/9780198549024.003.0003.

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Abstract The element oxygen (chemical symbol 0) exists in air as a ‘ double’ molecule, two atoms being joined together to give O2 (dioxygen). Oxygen was first isolated and characterized between 1772 and 1774 by the individual skills of three great European scientists— Scheele, Priestley, and Lavoisier. Oxygen appeared in significant amounts in the Earth’s atmosphere some 2.5 × 109 years ago, and geological evidence suggests that this was due to the photosynthetic activity of certain microorganisms, the blue-green algae. As they split water to obtain their essential requirement for hydrogen ato
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Moroni, S., N. Blinov, and P. N. Roy. "Quantum Monte Carlo study of helium clusters doped with nitrous oxide: Quantum solvation and rotational dynamics." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00153.

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Abstract The infrared spectra of small molecules embedded in helium nanodroplets display sharp rotational lines suggesting a decoupling of the molecular rotation from the motion of the helium atoms. The spectra observed for several different molecules have been explained in earlier reptation QMC calculationsa giving moments of inertia and thus effective rotational constants B as a function of the number N of helium atoms in a cluster. This paper reports such calculations for the nitrous oxide molecule NNO which has been observed to have a turnaround in the evolution of B with N. The value of B
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Chen, C. Julian. "Atomic Forces." In Introduction to Scanning Tunneling Microscopy. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198856559.003.0004.

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This chapter discusses the physics and properties of four types of atomic forces occurring in STM and AFM: the van der Waals force, the hard core repulsion, the ionic bond, and the covalent bond. The general mathematical form of the van der Waals force between a tip and a flat sample is derived. The focus of this chapter is the covalent-bond force, which is a key in the understanding of STM and AFM. The concept of covalent bond is illustrated by the hydrogen molecular ion, the prototypical molecule used by Pauling to illustrate Heisenberg’s concept of resonance. The Herring-Landau perturbation
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Atkins, Peter. "Missile Deployment: Nucleophilic Substitution." In Reactions. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780199695126.003.0020.

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The equivalent of a heat-seeking missile in chemistry is a ‘nucleophile’, a lover of nuclei. The ‘missile’ in this case is a special sort of molecule which sniffs out not heat but positive electric charge, the charge of a nucleus glinting through depleted regions of electron cloud in a target molecule. A candidate for such a missile is a negatively charged ion, which can be attracted to the partially exposed positive charge of a nucleus in the target. With nucleus-sniffing in mind, you can perhaps appreciate that if it is possible to blow away some of the electron cloud from the region of a pa
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Kumar, Sumit, and Sandeep Kumar Garg. "A Review on Irradiated Si-Surface for 2D-Materials Corrosion Inhibitors Applications." In Sustainability, Safety, and Applications of Nanomaterials-Based Corrosion Inhibitors. IGI Global, 2024. http://dx.doi.org/10.4018/979-8-3693-7640-9.ch004.

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A better understanding comes from the AFM surface investigation of irradiated silicon for application as corrosion inhibitors. A Si-surface coated with 2D materials like MoS2, graphene, MXene, MnS, SnxSy family, 2D-transition metal dichalcogenides (2D-TMDs), transition metal chalcogenides (TMCs) and 2D-layered double hydroxides (2D-LDH) nanomaterials can be used for surface protection in modern Industry 4.0 where humidity and corrosive gas pollutants plays a significant role. The role of hydrated molecule complex or ion detection sensors due to their electronic transport phenomenon and high ox
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Conference papers on the topic "Atoms-in-Molecule (AIM)"

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Pereira, Leandro da Silva, and Leonardo Baptista. "Estudo cinético da abstração do hidrogênio do acetato de metila." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202040.

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Biodiesel is a fuel formed by methyl esters with large carbon chains. The investigation of the hydrogen abstraction reactions of small methyl esters can be helpful to the improvement and development of kinetics models of biodiesel combustion. For this reason, the present study aims to study the thermochemistry and kinetics of hydrogen abstraction of methyl ethanoate using DFT methods and transition state theory. The abstraction reactions by O2, O, HO2, and H were studied with the B3LYP-D3 and M06-2X functionals with cc-pVDZ, ccpVTZ, aug-cc-pVDZ, and aug-cc-pVTZ basis set. At 298 K, the rate co
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Rivas, Pablo, Michael Guarino, and Alexander Shah. "DiPol-GAN: Generating Molecular Graphs Adversarially with Relational Differentiable Pooling." In LatinX in AI at Neural Information Processing Systems Conference 2019. Journal of LatinX in AI Research, 2019. http://dx.doi.org/10.52591/lxai2019120833.

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Advances in deep generative modeling applied to irregular structures, such as graphs, have led to exciting advances specifically in the generation of graph structured data. This has been of particular importance to drug discovery as it directly applies to the problem of finding new molecular compounds. Many previous approaches to molecule generation have represented molecules using the SMILE (Simplified Molecular Input Line Entry System) strings format [Weininger 1988] rather than representing molecules directly as a graphs. Graph Neural Networks (GNNs) have shown state-of-the-art performance
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Rahayu, Lulut Tutik Margi, Parsaoran Siahaan, and Meiny Suzery. "Binding Affinities of Hyptolide and its Derivatives onto HDAC Class IIa Protein from <i>In Silico</i> Analysis." In International Conference on Chemistry and Material Sciences 2023 (IC2MS). Trans Tech Publications Ltd, 2024. http://dx.doi.org/10.4028/p-ii4amx.

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HDAC proteins play a role in epigenetic changes in cancer-causing gene expression. Previous research reported that hyptolide and its derivatives inhibited several cancer cell growths in vitro. However, the potential of this anticancer compounds in preventing HDAC protein activity has not yet been evaluated. This study aims to determine the site-related inhibitory activity and binding affinity produced by hyptolide against HDAC class IIa protein compared to its derivative complexes. Hyptolide and its derivatives have previously been optimized using ORCA software with B3LYP/6-31G** functional DF
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