Works about DENSITY functionals

Results: 5000

Ab initio and DFT computational studies on molecular conformations and intramolecular hydrogen bonding in 3-mercapto-but-2-enethial.

Published in:

Journal of Sulfur Chemistry, 2010, v. 31, n. 4, p. 275, doi. 10.1080/17415993.2010.492871

By:

Nadim, EmadSaleh;
Raissi, Heidar;
Yoosefian, Mehdi;
Farzad, Farzaneh;
Nowroozi, AliReza

Publication type:

Article

A conceptual density functional study of structure, bonding, reactivity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, Sn (n=3-8).

Published in:

Journal of Sulfur Chemistry, 2010, v. 31, n. 4, p. 231, doi. 10.1080/17415993.2010.492475

By:

Duley, Soma;
Chakraborty, Arindam;
Giri, Santanab;
Chattaraj, PratimK.

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

Antioxidant activity of phenolic and related compounds: a density functional theory study on the O–H bond dissociation enthalpy.

Published in:

Redox Report, 2004, v. 9, n. 5, p. 263, doi. 10.1179/135100004225006038

By:

Giacomelli, Cristiano;
Da Silva Miranda, Fabio;
Gonçalves, Norberto Sanches;
Spinelli, Almir

Publication type:

Article

On the Reynaud-Bouret–Rivoirard–Tuleau-Malot problem.

Published in:

International Journal of Wavelets, Multiresolution & Information Processing, 2018, v. 16, n. 5, p. N.PAG, doi. 10.1142/S0219691318500388

By:

Cao, Kaikai;
Liu, Youming

Publication type:

Article

Thermochemical, Sensitivity and Detonation Characteristics of New Thermally Stable High Performance Explosives.

Published in:

Propellants, Explosives, Pyrotechnics, 2015, v. 40, n. 6, p. 886, doi. 10.1002/prep.201500017

By:

Keshavarz, Mohammad Hossein;
Esmailpour, Karim;
Zamani, Mehdi;
Roknabadi, Akbar Gholami

Publication type:

Article

On the Possibility of Autoxidation of TEX - A DFT Study.

Published in:

Propellants, Explosives, Pyrotechnics, 2015, v. 40, n. 1, p. 81, doi. 10.1002/prep.201400114

By:

Türker, Lemi;
Variş, Serhat

Publication type:

Article

How Well Can DFT Reproduce Key Interactions in Ziegler-Natta Systems?

Published in:

Macromolecular Chemistry & Physics, 2013, v. 214, n. 17, p. 1980, doi. 10.1002/macp.201300248

By:

Correa, Andrea;
Bahri‐Laleh, Naeimeh;
Cavallo, Luigi

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

Systematic Study of Oxygen Vacancy Tunable Transport Properties of Few-Layer MoO3−x Enabled by Vapor-Based Synthesis.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 17, p. n/a, doi. 10.1002/adfm.201605380

By:

Hanson, Eve D.;
Lajaunie, Luc;
Hao, Shiqiang;
Myers, Benjamin D.;
Shi, Fengyuan;
Murthy, Akshay A.;
Wolverton, Chris;
Arenal, Raul;
Dravid, Vinayak P.

Publication type:

Article

Room Temperature Electric-Field Control of Magnetism in Layered Oxides with Cation Order.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 4, p. n/a, doi. 10.1002/adfm.201604312

By:

Lu, Xue ‐ ZENg;
Rondinelli, James M.

Publication type:

Article

Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 27, p. 3471, doi. 10.1002/adfm.201202808

By:

Longo, Roberto C.;
Cho, Kyeongjae;
Schmidt, Wolf Gero;
Chabal, Yves J.;
Thissen, Peter

Publication type:

Article

Efficient Dye-Sensitized Solar Cells with Potential-Tunable Organic Sulfide Mediators and Graphene-Modified Carbon Counter Electrodes.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 26, p. 3344, doi. 10.1002/adfm.201203374

By:

Li, Xiong;
Liu, Linfeng;
Liu, Guanghui;
Rong, Yaoguang;
Yang, Ying;
Wang, Heng;
Ku, Zhiliang;
Xu, Mi;
Zhong, Cheng;
Han, Hongwei

Publication type:

Article

Enhancement of magnetic, supercapacitor applications and theoretical approach on cobalt-doped zinc ferrite nanocomposites.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 9, p. 11593, doi. 10.1007/s10854-021-05764-2

By:

Sathiyamurthy, K.;
Rajeevgandhi, C.;
Guganathan, L.;
Bharanidharan, S.;
Savithiri, S.

Publication type:

Article

Comparison of the structure, electronic, and optical behaviors of tin-doped CdO alloys and thin films.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 11, p. 9037, doi. 10.1007/s10854-020-03437-0

By:

Othman, M. S.;
Mishjil, Kh. A.;
Rashid, H. G.;
Chiad, S. S.;
Habubi, N. F.;
Al-Baidhany, I. A.

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

Approximation of Asymmetric Multivariate Return Distributions.

Published in:

Asia-Pacific Financial Markets, 2012, v. 19, n. 3, p. 293, doi. 10.1007/s10690-011-9150-8

By:

Chu, Ba

Publication type:

Article

What is the Natural Scale for a Lévy Process in Modelling Term Structure of Interest Rates?

Published in:

Asia-Pacific Financial Markets, 2006, v. 13, n. 4, p. 299, doi. 10.1007/s10690-007-9046-9

By:

Akahori, Jirô;
Tsuchiya, Takahiro

Publication type:

Article

A Bayes minimax result for spherically symmetric unimodal distributions.

Published in:

Annals of the Institute of Statistical Mathematics, 2017, v. 69, n. 3, p. 543, doi. 10.1007/s10463-016-0553-1

By:

Fourdrinier, Dominique;
Mezoued, Fatiha;
Strawderman, William

Publication type:

Article

Some properties of skew-symmetric distributions.

Published in:

Annals of the Institute of Statistical Mathematics, 2012, v. 64, n. 4, p. 857, doi. 10.1007/s10463-011-0338-5

By:

Azzalini, Adelchi;
Regoli, Giuliana

Publication type:

Article

Adjustments of profile likelihood through predictive densities.

Published in:

Annals of the Institute of Statistical Mathematics, 2011, v. 63, n. 5, p. 923, doi. 10.1007/s10463-010-0274-9

By:

Pace, Luigi;
Salvan, Alessandra;
Ventura, Laura

Publication type:

Article

A universal algebraic approach for conditional independence.

Published in:

Annals of the Institute of Statistical Mathematics, 2010, v. 62, n. 4, p. 747, doi. 10.1007/s10463-010-0278-5

By:

Wang, Jinfang

Publication type:

Article

$${\mathcal{M}}$$ -decomposability and symmetric unimodal densities in one dimension.

Published in:

Annals of the Institute of Statistical Mathematics, 2009, v. 61, n. 2, p. 275, doi. 10.1007/s10463-007-0144-2

By:

Chia, Nicholas;
Nakano, Junji

Publication type:

Article

Multiple comparisons of several homoscedastic multivariate populations.

Published in:

Annals of the Institute of Statistical Mathematics, 2009, v. 61, n. 1, p. 1, doi. 10.1007/s10463-007-0134-4

By:

Kakizawa, Yoshihide

Publication type:

Article

Progressive censoring from heterogeneous distributions with applications to robustness.

Published in:

Annals of the Institute of Statistical Mathematics, 2008, v. 60, n. 1, p. 151, doi. 10.1007/s10463-006-0070-8

By:

Balakrishnan, N.;
Cramer, Erhard

Publication type:

Article

Thermodynamic stability of polyacrylamide and poly( N,N-dimethyl acrylamide).

Published in:

Polymers for Advanced Technologies, 2007, v. 18, n. 12, p. 978, doi. 10.1002/pat.949

By:

Reber, Arthur C.;
Khanna, Shiv N.;
Ottenbrite, Raphael

Publication type:

Article

Investigation of initiator metal efficiency in the ring‐opening polymerization of lactones: an experimental and computational study.

Published in:

Polymer International, 2022, v. 71, n. 7, p. 912, doi. 10.1002/pi.6361

By:

Gümüştaş, Sıla;
Balcan, Mehmet;
Kinal, Armağan

Publication type:

Article

Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03154-5

By:

Abdel-Rahman, Mohamed A.;
Morse, Mohammed K.;
Zhao, Hao

Publication type:

Article

Reaction of N-methylformamide with dimethyl carbonate: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 9, p. 1, doi. 10.1007/s00214-024-03144-7

By:

Samuilov, Yakov D.;
Samuilov, Alexander Ya.

Publication type:

Article

Substitution-induced band shifts and relative population of cis–trans azobenzene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 8, p. 1, doi. 10.1007/s00214-024-03138-5

By:

Aggarwal, Anshul;
Rajyan, Anubhav;
Ramachandran, C. N.

Publication type:

Article

Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03076-8

By:

Fazli, Samaneh;
Buazar, Foad;
Matroudi, Abdolkarim

Publication type:

Article

Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03074-w

By:

Kozhanova, Ekaterina P.;
Samuilov, Yakov D.;
Samuilov, Alexander Y.

Publication type:

Article

Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03041-5

By:

Paul, Debolina;
Mane, Pratap;
Sarkar, Utpal;
Chakraborty, Brahmananda

Publication type:

Article

Steric effects from the perspective of Pauli energy.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 5, p. 1, doi. 10.1007/s00214-023-02996-9

By:

Azizi, Malihe;
Alipour, Mojtaba

Publication type:

Article

Aromaticity of Cope and Claisen rearrangements.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 5, p. 1, doi. 10.1007/s00214-023-02975-0

By:

Castro, Thiago S.;
Martins, Guilherme F.;
de Alcântara Morais, Sara F.;
Ferreira, Daví A. C.

Publication type:

Article

Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02915-4

By:

Abdullah, Harun;
Opoku, Ernest

Publication type:

Article

Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02871-z

By:

Lewis, Conrad;
Proynov, Emil;
Yu, Jianguo;
Kong, Jing

Publication type:

Article

Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 2, p. 1, doi. 10.1007/s00214-022-02872-y

By:

Umar, Abdul Rashid;
Opoku, Ernest

Publication type:

Article

Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine catalyst derived from (–)-β-pinene: an HMDFT and combined topological ELF, NCI and QTAIM study

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02848-4

By:

Kettouche, Hichem Sadrik;
Djerourou, Abdelhafid

Publication type:

Article

Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02844-8

By:

Mendes, Rodrigo Araújo;
Haiduke, Roberto Luiz Andrade

Publication type:

Article

N-dependent self-interaction corrections: Are they still appealing?

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02828-8

By:

Pietezak, D. F.;
Vieira, Daniel

Publication type:

Article

Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02779-0

By:

Saheb, Vahid

Publication type:

Article

A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02770-9

By:

Wappett, Dominique A.;
Goerigk, Lars

Publication type:

Article

Theoretical research of covalent and controllable molecular brake based on 9-triptycene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02762-9

By:

Wang, Hailong;
Guan, Qiuping;
Wang, Xueye

Publication type:

Article