The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning.

Authors: Simon, Alessandro¹ (AUTHOR) alessandro-rodolfo.simon@uni-tuebingen.de, Belloni, Luc² (AUTHOR), Borgis, Daniel^3,4 (AUTHOR), Oettel, Martin¹ (AUTHOR) martin.oettel@uni-tuebingen.de

Source: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-15. 15p.

Subject Terms: *DENSITY functionals, *DENSITY functional theory, *INTEGRAL equations, *MACHINE learning, *STATISTICAL correlation

The Search for the Optimal Methodology for Predicting Fluorinated Cathinone Drugs NMR Chemical Shifts.

Authors: Makieieva, Natalina¹ (AUTHOR) makieievium@gmail.com, Kupka, Teobald¹ (AUTHOR) makieievium@gmail.com, Rahmonov, Oimahmad² (AUTHOR) oimahmad.rahmonov@us.edu.pl

Source: Molecules. Jan2025, Vol. 30 Issue 1, p54. 21p.

Subject Terms: *ORGANIC compound derivatives, *DENSITY functionals, *ATOMIC orbitals, *RADIATION shielding, *COUPLING constants, *CHEMICAL shift (Nuclear magnetic resonance)

α-Tocopherol and Trolox as Effective Natural Additives for Polyurethane Foams: A DFT and Experimental Study.

Authors: Thbayh, Dalal K.^1,2,3 (AUTHOR) dora.mentes@uni-miskolc.hu, Mentes, Dóra³ (AUTHOR), Boros, Zsanett R.⁴ (AUTHOR) renata.boros@borsodchem.eu, Palusiak, Marcin⁵ (AUTHOR) marcin.palusiak@chemia.uni.lodz.pl, Farkas, László⁴ (AUTHOR) laszlo.farkas@borsodchem.eu, Viskolcz, Béla^1,3 (AUTHOR) bela.viskolcz@uni-miskolc.hu, Fiser, Béla^1,5,6 (AUTHOR) bela.fiser@uni-miskolc.hu

Source: Molecules. Dec2024, Vol. 29 Issue 24, p6037. 16p.

Subject Terms: *DENSITY functionals, *COMPRESSIVE force, *BOND energy (Chemistry), *URETHANE foam, *VITAMIN E

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand.

Authors: Luo, Jinfeng¹ (AUTHOR) luojinfengxhu@163.com, Chen, Haoyu¹ (AUTHOR) chenhaoyuxhu@163.com, Li, Huidong^1,2 (AUTHOR) ccq@uga.edu, Zheng, Yongxiang¹ (AUTHOR) fanqunchao@sina.com, Fan, Qunchao¹ (AUTHOR), King, Robert Bruce² (AUTHOR) huidongli@mail.xhu.edu.cn, Schaefer, Henry F.² (AUTHOR)

Source: Molecules. Nov2024, Vol. 29 Issue 22, p5337. 10p.

Subject Terms: *DENSITY functionals, *METAL bonding, *DENSITY functional theory, *DOUBLE bonds, *LIGANDS (Chemistry)

Density isobar of water and melting temperature of ice: Assessing common density functionals.

Authors: Montero de Hijes, Pablo^1,2 (AUTHOR) pablo.montero.de.hijes@univie.ac.at, Dellago, Christoph¹ (AUTHOR), Jinnouchi, Ryosuke³ (AUTHOR), Kresse, Georg^1,4 (AUTHOR)

Source: Journal of Chemical Physics. 10/7/2024, Vol. 161 Issue 13, p1-8. 8p.

Subject Terms: *DENSITY functionals, *DENSITY functional theory, *MELTWATER, *WATER temperature, *MACHINE learning

Oxidation Potential of 2,6-Dimethyl-1,4-dihydropyridine Derivatives Estimated by Structure Descriptors.

Authors: Jäntschi, Lorentz¹ (AUTHOR) lorentz.jantschi@gmail.com

Source: Symmetry (20738994). Oct2024, Vol. 16 Issue 10, p1320. 20p.

Subject Terms: *SYMMETRIC matrices, *DENSITY functionals, *MOLECULAR shapes, *ORDER statistics, *INFERENTIAL statistics

Caffeine—Legal Natural Stimulant with Open Research Perspective: Spectroscopic and Theoretical Characterization.

Authors: Kupka, Teobald¹ (AUTHOR) teobaldk@gmail.com, Makieieva, Natalina¹ (AUTHOR) teobaldk@gmail.com, Jewgiński, Michał² (AUTHOR) michal.jewginski@pwr.edu.pl, Witek, Magdalena³ (AUTHOR) magdalena.witek@urk.edu.pl, Blicharska, Barbara⁴ (AUTHOR) b.blicharska@gmail.com, Rahmonov, Oimahmad⁵ (AUTHOR) oimahmad.rahmonov@us.edu.pl, Doležal, Karel^6,7 (AUTHOR) karel.dolezal@upol.cz, Pospíšil, Tomáš^6,7 (AUTHOR) tomas.pospisil@upol.cz

Source: Molecules. Sep2024, Vol. 29 Issue 18, p4382. 15p.

Subject Terms: *MOLECULAR structure, *DENSITY functionals, *RADIATION shielding, *COUPLING constants, *MAGNETIC shielding, *DIMETHYL sulfoxide

Study of optical properties of porous silicon by DFT, comparison to experimental and effective medium approximation methods.

Authors: Lachenani, H^1,2 (AUTHOR) lachenani@yahoo.fr, Ouir, S^2,3 (AUTHOR), Boudeffar, F² (AUTHOR), Achacha, S² (AUTHOR), Menari, H² (AUTHOR), Krea, M⁴ (AUTHOR), Gabouze, N² (AUTHOR)

Source: Bulletin of Materials Science. Sep2024, Vol. 47 Issue 3, p1-11. 11p.

Subject Terms: *OPTICAL properties, *DENSITY functionals, *PERMITTIVITY, *POROUS silicon, *DENSITY functional theory, *ABSORPTION coefficients, *REFRACTIVE index

Efficient real space formalism for hybrid density functionals.

Authors: Jing, Xin^1,2 (AUTHOR), Suryanarayana, Phanish^1,2 (AUTHOR) phanish.suryanarayana@ce.gatech.edu

Source: Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-10. 10p.

Subject Terms: *DENSITY functionals, *FAST Fourier transforms, *FUNCTION spaces, *LAPLACIAN matrices, *DENSITY functional theory

First-Principles Calculate the Stability, Mechanical Properties and Electronic Structure of Carbide MC, M 2 C and M 6 C in M50NiL Steel.

Authors: Yong, Xi¹ (AUTHOR) yongxi@nercast.com, Liu, Xiating² (AUTHOR) 20212230057@stu.kust.edu.cn, Yang, Maosheng¹ (AUTHOR) mshyang@nercast.com, Zhou, Xiaolong² (AUTHOR) mshyang@nercast.com

Source: Materials (1996-1944). Jul2024, Vol. 17 Issue 14, p3498. 13p.

Subject Terms: *POISSON'S ratio, *DENSITY functionals, *BULK modulus, *HEAT of formation, *LATTICE constants

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms.

Authors: Kokott, Sebastian¹ (AUTHOR) kokott@fhi-berlin.mpg.de, Merz, Florian² (AUTHOR), Yao, Yi³ (AUTHOR), Carbogno, Christian¹ (AUTHOR), Rossi, Mariana⁴ (AUTHOR), Havu, Ville⁵ (AUTHOR), Rampp, Markus⁶ (AUTHOR), Scheffler, Matthias¹ (AUTHOR), Blum, Volker^3,7 (AUTHOR)

Source: Journal of Chemical Physics. 7/14/2024, Vol. 161 Issue 2, p1-17. 17p.

Subject Terms: *DENSITY functionals, *CENTRAL processing units, *CHEMICAL systems, *ICE crystals, *ATOMS

Application of Computer Calculation in the Study of Grain Boundary.

Authors: Pu, Longfei¹, 13730918574@163.com, Peng, Chengxuan¹, Zhu, Min¹, min0zhu@163.com, Li, Yan¹, min0zhu@163.com, Li, Longxian¹

Source: Coatings (2079-6412); Jul2024, Vol. 14 Issue 7, p815, 14p

Origins of the unphysical noncovalent interaction energy curves obtained with the 2011 and 2012 Minnesota density functionals.

Authors: Yu, Feng¹ (AUTHOR) fengyu@xatu.edu.cn

Source: Journal of Chemical Physics. 6/7/2024, Vol. 160 Issue 21, p1-5. 5p.

Subject Terms: *DENSITY functionals, *SURFACE interactions, *INFLECTION (Grammar)

Geographic Terms: MINNESOTA

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies.

Authors: Fuglsbjerg, Juliane H.¹ (AUTHOR) jf@chem.ku.dk, Nagy, Dániel¹ (AUTHOR), Jensen, Hans Jørgen Aa.² (AUTHOR), Sauer, Stephan P. A.¹ (AUTHOR)

Source: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-18. 18p.

Subject Terms: *DENSITY functionals, *DENSITY functional theory, *ELECTRONIC excitation, *REFERENCE values

Unraveling the Interactions between Lithium and Twisted Graphene.

Authors: Ramírez, Maximo¹ (AUTHOR) aquiles011@gmail.com, De Luca, Giorgio² (AUTHOR) g.deluca@itm.cnr.it, Caputi, Lorenzo³ (AUTHOR) lorenzo.caputi@fis.unical.it

Source: Materials (1996-1944). May2024, Vol. 17 Issue 9, p1941. 18p.

Subject Terms: *GRAPHENE, *DENSITY functionals, *DENSITY functional theory, *LITHIUM cells, *BINDING energy

Transient Raman observation and bond properties of a mixed dihalide radical anion in water.

Authors: Janik, Ireneusz, Bhattacharya, Susmita, Tripathi, G. N. R.

Source: Journal of Chemical Physics; 2/21/2025, Vol. 162 Issue 7, p1-10, 10p

Subject Terms: RESONANCE Raman spectroscopy, RADICAL anions, DENSITY functionals, RADICALS (Chemistry), ENERGY levels (Quantum mechanics)

Comment on "Dispersion-corrected r²SCAN based double-hybrid functionals" [J. Chem. Phys. 159, 224103 (2023)].

Authors: Brémond, Éric¹ (AUTHOR) eric.bremond@u-paris.fr, José Pérez-Jiménez, Ángel² (AUTHOR), Sancho-García, Juan Carlos² (AUTHOR), Adamo, Carlo³ (AUTHOR)

Source: Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-3. 3p.

Subject Terms: *LAPLACE transformation, *DENSITY functionals, *PERTURBATION theory, *RESOURCE allocation, *CHAR, *SEMIDEFINITE programming

Estimation of density functionals via cross‐validation.

Authors: Chacón, José E.¹ (AUTHOR) jechacon@unex.es, Tenreiro, Carlos² (AUTHOR)

Source: Statistica Neerlandica. Nov2024, Vol. 78 Issue 4, p743-758. 16p.

Subject Terms: Density functionals, Density, Integrals

Investigating Ligand Sphere Perturbations on Mn III –Alkylperoxo Complexes.

Authors: Brunclik, Samuel A.¹ (AUTHOR) bruncliksam@ku.edu, Grotemeyer, Elizabeth N.¹ (AUTHOR) egrotemeyer1@gmail.com, Aghaei, Zahra¹ (AUTHOR) zahra.aghaei@ku.edu, Mian, Mohammad Rasel² (AUTHOR) rasel@ku.edu, Jackson, Timothy A.¹ (AUTHOR) taj@ku.edu

Source: Molecules. Apr2024, Vol. 29 Issue 8, p1849. 20p.

Subject Terms: *MANGANESE catalysts, *DENSITY functionals, *FISCHER-Tropsch process, *SPHERES, *X-ray crystallography, *DENSITY functional theory, *METAL-metal bonds, *PENTAQUARK

Quantum biochemical analysis of the TtgR regulator and effectors.

Authors: de Carvalho Matias, E. G.¹ (NURSE), Bezerra, K. S.¹ (NURSE), Costa, A. H. Lima¹ (NURSE), Clemente Junior, W. S.¹ (NURSE), Oliveira, J. I. N.¹ (NURSE), Ribeiro Junior, L. A.² (AUTHOR) ribeirojr@unb.br, Galvão, D. S.³ (AUTHOR), Fulco, U. L.¹ (NURSE)

Source: Scientific Reports. 4/12/2024, Vol. 14 Issue 1, p1-12. 12p.

Subject Terms: *DENSITY functionals, *DRUG resistance, *DRUG resistance in microorganisms, *AMINO acid residues, *ANTI-infective agents