Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 3

Results: 18

Computational Insights Into Corrosion Inhibition Mechanism: Dissociation of Imidazole on Iron Surface.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70047

By:

Zhao, Weina;
Shen, Chang;
Tummanapelli, Anil Kumar;
Wong, Ming Wah

Publication type:

Article

Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70038

By:

Choudhury, Arpan;
Ghosh, Debashree

Publication type:

Article

Some Challenges of Diffused Interfaces in Implicit‐Solvent Models.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70036

By:

Guerrero‐Montero, Mauricio;
Bosy, Michał;
Cooper, Christopher D.

Publication type:

Article

PSSKB: A Web Application to Study Protein Structures.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70046

By:

Petrovskiy, Denis V.;
Nikolsky, Kirill S.;
Kulikova, Liudmila I.;
Rudnev, Vladimir R.;
Butkova, Tatiana V.;
Malsagova, Kristina A.;
Nakhod, Valeriya I.;
Kopylov, Arthur T.;
Kaysheva, Anna L.

Publication type:

Article

A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70044

By:

Pandian, Joshua;
Vu, Khanh;
Muya, Jules Tshishimbi;
Parker, Anna;
Ancajas, Christine Mae F.;
Saldana‐Greco, Diomedes;
Yewer, Tabitha;
Parish, Carol

Publication type:

Article

Mechanism of the Non‐Kasha Fluorescence in Pyrene.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70040

By:

Majumdar, Sourav;
Grotjahn, Robin;
Rajabi, Ahmadreza;
Feng, Bibo;
Mohanam, Luke Nambi;
Phun, Gabriel S.;
Lutfi, Nicolas;
Khan, Mohammad;
Rappoport, Dmitrij;
Furche, Filipp

Publication type:

Article

Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70039

By:

dos Santos, Luan G. F.;
Chagas, Julio C. V.;
Ferrão, Luiz F. A.;
Aquino, Adelia J. A.;
Nieman, Reed;
Lischka, Hans;
Machado, Francisco B. C.

Publication type:

Article

Projector‐Based Quantum Embedding Study of Iron Complexes.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70043

By:

Waldrop, Jonathan M.;
Panyala, Ajay;
Mejia‐Rodriguez, Daniel;
Windus, Theresa L.;
Govind, Niranjan

Publication type:

Article

Theoretical Study on Adsorption of Halogenated Benzenes on Montmorillonites Modified With M(I)/M(II) Cations.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70042

By:

Tunega, Daniel;
Gerzabek, Martin H.;
Böhm, Leonard

Publication type:

Article

Atomistic Insights Into Interaction of Doxorubicin With DNA: From Duplex to Nucleosome.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70035

By:

Nedělníková, Andrea;
Stadlbauer, Petr;
Otyepka, Michal;
Kührová, Petra;
Paloncýová, Markéta

Publication type:

Article

Decision Trees for the Recognition of Metal‐Centered Chirality in Coordination Complexes.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70025

By:

Munguba, Gabriel H. L.;
da Silva, Mateus F.;
Silva, Frederico T.;
Urquiza‐Carvalho, Gabriel A.;
Simas, Alfredo M.

Publication type:

Article

Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70024

By:

Bentrup, Jonas;
Weiß, Rahel;
Zeller, Felix;
Neudecker, Tim

Publication type:

Article

The Degree and Origin of the Cooperativity of the Chalcogen (Ch···N) and Dihydrogen (H···H) Bonds in Some Triad Systems.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70022

By:

Soufi, Aboulfazl;
Salehzadeh, Sadegh

Publication type:

Article

Simplified Multireference Coupled‐Cluster Methods: Hybrid Approaches With Averaged Coupled Pair Theories.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70020

By:

Waigum, Alexander;
Suchaneck, Sarah;
Köhn, Andreas

Publication type:

Article

Qcforever2: Advanced Automation of Quantum Chemistry Computations.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70017

By:

Sumita, Masato;
Terayama, Kei;
Ishida, Shoichi;
Suga, Kensuke;
Saito, Shohei;
Tsuda, Koji

Publication type:

Article

Scaled and Weighted Laplacian Matrices as Functional Descriptors for GPCR Ligands.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70015

By:

Goode‐Romero, Guillermo;
Dominguez, Laura

Publication type:

Article

Mfgnn: Multi‐Scale Feature‐Attentive Graph Neural Networks for Molecular Property Prediction.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70011

By:

Ye, Weiting;
Li, Jingcheng;
Cai, Xianfa

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.27397
Publication type:: Article