Works matching DE "DENSITY functionals"

Results: 5000

Shape Selective Anion Recognition of Calix[4]resorcinarene‐Based Receptors through C—H Hydrogen Bonding.

Published in:

Chinese Journal of Chemistry, 2025, v. 43, n. 14, p. 1651, doi. 10.1002/cjoc.70028

By:

Yan, Kejia;
Shi, Yi;
Wang, Zhiyao;
Jiao, Jianmin;
Wang, Kaiya;
Hu, Xiao‐Yu

Publication type:

Article

The Mechanism of Boron–Carbon Bond Formation in the DA Reaction of the Pyridine Adduct of Borabenzene with Acetylene: A Topological Analysis of the ELF Function and Catastrophe Theory.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2357, doi. 10.3390/molecules30112357

By:

Berski, Slawomir

Publication type:

Article

Furanyl-Chalcones as antimalarial agent: synthesis, in vitro study, DFT, and docking analysis of PfDHFR inhibition.

Published in:

Pure & Applied Chemistry, 2025, v. 97, n. 6, p. 673, doi. 10.1515/pac-2024-0330

By:

Wulan, Fia Fathiana;
Pranaya, Rachelio Clorozenta;
Jecky;
Nadira, Intan;
Astuti, Endang;
Prasetyo, Niko;
Wahyuningsih, Tutik Dwi

Publication type:

Article

Scientific contributions making a difference.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03188-3

By:

Sancho-García, J. C.

Publication type:

Article

Fast simulation of skin sliding.

Published in:

Computer Animation & Virtual Worlds, 2009, v. 20, n. 2/3, p. 333

By:

Xiaosong Yang;
Southern, Richard;
Jian Jun Zhang

Publication type:

Article

Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling.

Published in:

Soft Materials, 2012, v. 10, n. 1-3, p. 216, doi. 10.1080/1539445X.2011.599713

By:

Aleksandrov, HristiyanA.;
Shor, ElenaA. Ivanova;
Shor, AlexeiM.;
Nasluzov, VladimirA.;
Vayssilov, GeorgiN.;
Rösch, Notker

Publication type:

Article

Numerical Study of the Zirconium Oxide System.

Published in:

Soft Materials, 2012, v. 10, n. 1-3, p. 344, doi. 10.1080/1539445X.2011.599730

By:

Sebbar, Nadia;
Rutz, Leonhard;
Finke, Thomas;
Bockhorn, Henning

Publication type:

Article

Thermochemical Properties for Hydrogenated and Oxy-Hydrogenated Aluminum Species.

Published in:

Soft Materials, 2012, v. 10, n. 1-3, p. 313, doi. 10.1080/1539445X.2011.599728

By:

Sebbar, Nadia;
Rutz, Leonhard;
Bockhorn, Henning

Publication type:

Article

A Seasonal Analysis of Wind Turbine Characteristics and Wind Power Potential in Manisa, Turkey.

Published in:

International Journal of Green Energy, 2008, v. 5, n. 6, p. 466, doi. 10.1080/15435070802498101

By:

Ucar, Aynur;
Balo, Figen

Publication type:

Article

An alternative method for obtaining distributions of submicrometric particles: analysis using virtual samples.

Published in:

Revista Cubana de Física, 2010, v. 27, n. 1, p. 54

By:

Augier, A.G.;
Rivero, D.

Publication type:

Article

Most Possible Estimates and Maximum Likelihood Estimates.

Published in:

Sociological Methods & Research, 1982, v. 10, n. 4, p. 453, doi. 10.1177/0049124182010004004

By:

Wanat, John

Publication type:

Article

Impact of Presentation Format and Self-Reported Risk Aversion on Revealed Skewness Preferences.

Published in:

Decision Analysis, 2009, v. 6, n. 2, p. 57, doi. 10.1287/deca.1090.0141

By:

Vrecko, Dennis;
Klos, Alexander;
Langer, Thomas

Publication type:

Article

Modelling methane-air turbulent diffusion flame in a gas turbine combustor with artificial neural network.

Published in:

Aeronautical Journal, 2009, v. 113, n. 1146, p. 541, doi. 10.1017/S0001924000003195

By:

Mehdizadeh, N. S.;
Sinaei, P.

Publication type:

Article

Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202301862

By:

Zhang, Huaiyu;
Wang, Yating;
Lu, Qingrui;
Song, Jinshuai;
Duan, Yandong;
Zeng, Yanli;
Mo, Yirong

Publication type:

Article

Enantio‐ and Diastereomerically Pure Titanocenes by Dynamic Conformational Locking.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 48, p. 1, doi. 10.1002/chem.202301645

By:

Hilche, Tobias;
Krebs, Tim;
Weißbarth, Hendrik;
Lang, Fabian;
Schnakenburg, Gregor;
Gansäuer, Andreas

Publication type:

Article

Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π‐Conjugated TADF Blue Emitters.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 16, p. 1, doi. 10.1002/chem.202104411

By:

Ivanova, Georgia;
Bozova, Nadezhda;
Petkov, Nikolay;
An, Cunbin;
Hu, Benlin;
Mutovska, Monika;
Konstantinov, Konstantin;
Zagranyarski, Yulian;
Videva, Vladimira;
Yordanova, Adelina;
Baumgarten, Martin;
Ivanova, Anela

Publication type:

Article

Structural and Electronic Properties of Boranes Containing Boron‐Chalcogen Multiple Bonds and Stabilized by Amido Imidazoline‐2‐imine Ligands.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 12, p. 1, doi. 10.1002/chem.202103997

By:

Martínez, Juan Pablo;
Trzaskowski, Bartosz

Publication type:

Article

Electrostatic Perturbations from the Protein Affect C−H Bond Strengths of the Substrate and Enable Negative Catalysis in the TmpA Biosynthesis Enzyme.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 34, p. 8851, doi. 10.1002/chem.202100791

By:

Lin, Yen‐Ting;
Ali, Hafiz Saqib;
Visser, Sam P.

Publication type:

Article

Eco‐Friendly Methodology for the Formation of Aromatic Carbon–Heteroatom Bonds by Using Green Ionic Liquids.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 2, p. 809, doi. 10.1002/chem.202003827

By:

Richards, Kenza;
Petit, Eddy;
Legrand, Yves‐Marie;
Grison, Claude

Publication type:

Article

Stability, Structure and Reconstruction of 1H‐Edges in MoS2.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 29, p. 6686, doi. 10.1002/chem.202000399

By:

Sayed‐Ahmad‐Baraza, Yuman;
Ewels, Christopher P.

Publication type:

Article

Controlling the Adsorption of Carbon Monoxide on Platinum Clusters by Dopant-Induced Electronic Structure Modification.

Published in:

Angewandte Chemie, 2016, v. 128, n. 37, p. 11225, doi. 10.1002/ange.201604269

By:

Ferrari, Piero;
Molina, Luis M.;
Kaydashev, Vladimir E.;
Alonso, Julio A.;
Lievens, Peter;
Janssens, Ewald

Publication type:

Article

Formation of Dianions in Helium Nanodroplets.

Published in:

Angewandte Chemie, 2014, v. 126, n. 50, p. 14014, doi. 10.1002/ange.201408172

By:

Mauracher, Andreas;
Daxner, Matthias;
Huber, Stefan E.;
Postler, Johannes;
Renzler, Michael;
Denifl, Stephan;
Scheier, Paul;
Ellis, Andrew M.

Publication type:

Article

Competition Between Concerted and Stepwise Dynamics in the Triplet Di-π-Methane Rearrangement.

Published in:

Angewandte Chemie, 2014, v. 126, n. 33, p. 8808, doi. 10.1002/ange.201310237

By:

Jiménez ‐ Osés, Gonzalo;
Liu, Peng;
Matute, Ricardo A.;
Houk, Kendall N.

Publication type:

Article

Local contrast as an effective means to robust clustering against varying densities.

Published in:

Machine Learning, 2018, v. 107, n. 8-10, p. 1621, doi. 10.1007/s10994-017-5693-x

By:

Chen, Bo;
Ting, Kai Ming;
Washio, Takashi;
Zhu, Ye

Publication type:

Article

Optical properties of Cu-doped ZnO nanoparticles experimental and first-principles theory research.

Published in:

Journal of Materials Science: Materials in Electronics, 2012, v. 23, n. 8, p. 1521, doi. 10.1007/s10854-012-0622-z

By:

Zheng, J.;
Song, J.;
Jiang, Q.;
Lian, J.

Publication type:

Article

Structure and dielectric characteristics of epitaxially strained BaTiO3 thin films.

Published in:

Journal of Materials Science: Materials in Electronics, 2008, v. 19, n. 5, p. 466, doi. 10.1007/s10854-007-9364-8

By:

Jin-Long Tang;
Jun Zhu;
Wen-Feng Qin;
Jie Xiong;
Yan-Rong Li

Publication type:

Article

Stability of impurity–vacancy pairs in germanium carbide.

Published in:

Journal of Materials Science: Materials in Electronics, 2008, v. 19, n. 1, p. 25, doi. 10.1007/s10854-007-9132-9

By:

Chroneos, Alexander

Publication type:

Article

Local vibrational modes of N2−O n defects in Cz-Silicon.

Published in:

Journal of Materials Science: Materials in Electronics, 2007, v. 18, n. 7, p. 683, doi. 10.1007/s10854-006-9097-0

By:

Fujita, Naomi;
Jones, Robert;
Öberg, Sven;
Briddon, Patrick

Publication type:

Article

Ab initio investigation of charge transfer technique for control of Schottky contacts in CNTs.

Published in:

Journal of Materials Science: Materials in Electronics, 2007, v. 18, n. 7, p. 729, doi. 10.1007/s10854-007-9117-8

By:

Casterman, D.;
Souza, M.

Publication type:

Article

Atomic scale simulations of donor–vacancy pairs in germanium.

Published in:

Journal of Materials Science: Materials in Electronics, 2007, v. 18, n. 7, p. 763, doi. 10.1007/s10854-006-9073-8

By:

Chroneos, A.;
Grimes, R.;
Tsamis, C.

Publication type:

Article

First principles investigation of L-alanine in terahertz region.

Published in:

Journal of Biological Physics, 2012, v. 38, n. 3, p. 405, doi. 10.1007/s10867-012-9261-0

By:

Zheng, Zhuan-Ping;
Fan, Wen-Hui

Publication type:

Article

Terahertz Time-Domain Spectroscopy of Four Hydroxycinnamic Acid Derivatives.

Published in:

Journal of Biological Physics, 2006, v. 32, n. 5, p. 403, doi. 10.1007/s10867-006-9024-x

By:

Ge, Min;
Zhao, Hongwei;
Wang, Wenfeng;
Zhang, Zengyan;
Yu, Xiaohan;
Li, Wenxin

Publication type:

Article

Understanding of dielectric properties of cellulose.

Published in:

Cellulose, 2024, v. 31, n. 5, p. 2783, doi. 10.1007/s10570-024-05754-7

By:

Yadav, Asha;
Boström, Mathias;
Malyi, Oleksandr I.

Publication type:

Article

Variational Treatment and Stability Analysis of Coupled Electro-Mechanics.

Published in:

PAMM: Proceedings in Applied Mathematics & Mechanics, 2016, v. 16, n. 1, p. 401, doi. 10.1002/pamm.201610189

By:

Vallicotti, Daniel;
Teichtmeister, Stephan;
Keip, Marc-André;
Miehe, Christian

Publication type:

Article

A model for fluid flow in non-fully filled tribological interfaces - Part 2: Simulations.

Published in:

PAMM: Proceedings in Applied Mathematics & Mechanics, 2013, v. 13, n. 1, p. 291, doi. 10.1002/pamm.201310141

By:

Müller, Michael;
Bubser, Florian;
Ostermeyer, G.-P.

Publication type:

Article

Numerical solution of systems of partial integral differential equations with application to pricing options.

Published in:

Numerical Methods for Partial Differential Equations, 2018, v. 34, n. 3, p. 1033, doi. 10.1002/num.22244

By:

Yousuf, Muhammad

Publication type:

Article

Double layer theory.

Published in:

Journal of Solid State Electrochemistry, 2020, v. 24, n. 9, p. 2175, doi. 10.1007/s10008-020-04597-z

By:

Schmickler, Wolfgang

Publication type:

Article

Electrochemical and theoretical study of novel functional porous graphene aerogel-supported Sm2O3 nanoparticles for supercapacitor applications.

Published in:

Journal of Solid State Electrochemistry, 2020, v. 24, n. 3, p. 571, doi. 10.1007/s10008-019-04457-5

By:

Mazloum-Ardakani, Mohammad;
Sabaghian, Fariba;
Naderi, Hamidreza;
Ebadi, Azra;
Mohammadian-Sarcheshmeh, Hamideh

Publication type:

Article

Thermodynamics of graphite intercalation binary alloys of Li-Na, Na-K, and Li-K from van der Waals density functionals.

Published in:

Journal of Solid State Electrochemistry, 2019, v. 23, n. 10, p. 2825, doi. 10.1007/s10008-019-04383-6

By:

Song, Tao;
Xie, Yaoping;
Chen, Yigang;
Guo, Haibo

Publication type:

Article

Curvature effect in the longitudinal unzipping carbon nanotubes.

Published in:

Journal of Solid State Electrochemistry, 2013, v. 17, n. 4, p. 1189, doi. 10.1007/s10008-012-1992-0

By:

Luque, G.;
Rojas, M.;
Leiva, E.

Publication type:

Article

Conduction of Li cations in ethylene carbonate (EC) and propylene carbonate (PC): comparative studies using density functional theory.

Published in:

Journal of Solid State Electrochemistry, 2012, v. 16, n. 2, p. 435, doi. 10.1007/s10008-011-1350-7

By:

Bhatt, Mahesh;
Cho, Maenghyo;
Cho, Kyeongjae

Publication type:

Article

Modeling of solvent viscosity effects on the electroreduction of Pt(II) aquachlorocomplexes.

Published in:

Journal of Solid State Electrochemistry, 2008, v. 12, n. 4, p. 445, doi. 10.1007/s10008-007-0405-2

By:

Renat Nazmutdinov;
Michael Bronshtein;
Dmitrii Glukhov;
Tamara Zinkicheva

Publication type:

Article

Gene expression dynamics in randomly varying environments.

Published in:

Journal of Mathematical Biology, 2010, v. 61, n. 2, p. 231, doi. 10.1007/s00285-009-0298-z

By:

Smiley, Michael W.;
Proulx, Stephen R.

Publication type:

Article

The distribution of quick phase interval durations in human optokinetic nystagmus.

Published in:

Experimental Brain Research, 2013, v. 224, n. 2, p. 179, doi. 10.1007/s00221-012-3297-z

By:

Waddington, Jonathan;
Harris, Christopher

Publication type:

Article

Rate constitutive theories for ordered thermofluids.

Published in:

Continuum Mechanics & Thermodynamics, 2013, v. 25, n. 5, p. 625, doi. 10.1007/s00161-012-0257-6

By:

Surana, K.;
Nunez, D.;
Reddy, J.;
Romkes, A.

Publication type:

Article

Climatic trends.

Published in:

Climate Dynamics, 2006, v. 26, n. 6, p. 567, doi. 10.1007/s00382-005-0102-8

By:

Hunt, B. G.;
Elliott, T. I.

Publication type:

Article

Existence and symmetry breaking of ground state solutions for Schrödinger–Poisson systems.

Published in:

Calculus of Variations & Partial Differential Equations, 2021, v. 60, n. 2, p. 1, doi. 10.1007/s00526-021-01953-3

By:

Wu, Tsung-fang

Publication type:

Article

Microscopic renormalized energy for a pinned Ginzburg-Landau functional.

Published in:

Calculus of Variations & Partial Differential Equations, 2015, v. 53, n. 1/2, p. 65, doi. 10.1007/s00526-014-0741-x

By:

Dos Santos, Mickaël

Publication type:

Article

Compact stable hypersurfaces with free boundary in convex solid cones with homogeneous densities.

Published in:

Calculus of Variations & Partial Differential Equations, 2014, v. 51, n. 3/4, p. 887, doi. 10.1007/s00526-013-0699-0

By:

Cañete, Antonio;
Rosales, César

Publication type:

Article

Energy quantization for triholomorphic maps.

Published in:

Calculus of Variations & Partial Differential Equations, 2003, v. 18, n. 2, p. 145, doi. 10.1007/s00526-002-0185-6

By:

Changyou Wang

Publication type:

Article