Works matching IS 1432881X AND DT 2025 AND VI 144 AND IP 1

Results: 14

Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03169-y

By:

Ren, Xinqi;
Yin, Shiwei

Publication type:

Article

A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03168-z

By:

Mohammadi, Marziyeh;
Sharifi, Fatemeh;
Khanmohammadi, Azadeh

Publication type:

Article

A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03167-0

By:

Alkorta, Ibon;
Elguero, José

Publication type:

Article

Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03166-1

By:

Wlazło, Mateusz;
Langer, Michal;
Semchuk, Oleksandr Y.;
Osella, Silvio

Publication type:

Article

A machine learning approach for forecasting the efficacy of pyridazine corrosion inhibitors.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03165-2

By:

Trisnapradika, Gustina Alfa;
Akrom, Muhamad;
Rustad, Supriadi;
Dipojono, Hermawan Kresno;
Maezono, Ryo;
Kasai, Hideaki

Publication type:

Article

Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03164-3

By:

Mekarba, Nihad;
Krid, Ferial;
Belhocine, Youghourta;
Bouhadiba, Abdelaziz;
Rahali, Seyfeddine;
Paularokiadoss, Francisxavier;
Ben Said, Ridha;
Sbei, Najoua;
Seydou, Mahamadou

Publication type:

Article

Thiourea adsorption effect on electrical properties of boron nitride nanotubes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03163-4

By:

Rastin, Neda;
Nasr-Esfahani, Masoud

Publication type:

Article

First-principles study on the adsorption and catalytic properties of transition metal-doped monolayer h-BN for carbon oxygen gas.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03162-5

By:

Wu, Qian;
Zhou, Guojian;
Peng, Zhang-e;
Liu, Lin;
Xue, Yan;
Xu, Jia-cheng

Publication type:

Article

Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03160-7

By:

Alvarado, Omar;
Alvarado, Matías;
Medina, Fabiola E.;
Cabrera-Pardo, Jaime R.

Publication type:

Article

Singlet geminal wavefunctions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03161-6

By:

Johnson, Paul A.;
Moisset, Jean-David;
Gratton, Marianne;
Baril, Émile;
Plourde, Marc-Antoine;
Lefebvre, Mathis;
Kerleaux, Marianne;
Ayers, Paul W.;
Cassam-Chenaï, Patrick;
De Baerdemacker, Stijn;
Van Neck, Dimitri

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

Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03159-0

By:

Rajalakshmi, C.;
Vijay, Vivek;
Vijayakumar, Abhirami;
Salim, Shajila;
Cherian, Sherin Susan;
Santhoshkumar, Parvathi;
Kottooran, John B.;
Abraham, Ann Miriam;
Krishnaveni, G.;
Anjanakutty, C. S.;
Varghese, Binuja;
Thomas, Vibin Ipe

Publication type:

Article

Theoretical investigation on the reaction of n-C3H7O2 with Cl.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03155-4

By:

Pan, Yaru;
Jia, Zhibo;
Yang, Lianchen;
Tang, Yizhen

Publication type:

Article

A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03157-2

By:

Madadi Mahani, Nosrat

Publication type:

Article