Works matching IS 0192-8651 AND VI 46 AND IP 17 AND DT 2025

Results: 18

Conformational Changes and Free Energy Landscape of the Unbinding of External Aldimine at the Active Site of Ornithine Decarboxylase in Aqueous Medium.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70165

By:

Rastogi, Shreya;
Chandra, Amalendu

Publication type:

Article

LOPOSTER: A Cascading Postprocessor for LOBSTER.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70167

By:

Wang, YiXu;
Müller, Peter C.;
Hemker, David;
Dronskowski, Richard

Publication type:

Article

Unlocking the Conformational Secrets of DYRK1A Kinase With Computational Microscope: Exploring Phosphorylation‐Driven Structural Dynamics.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70172

By:

Ursal, Kapil Dattatray;
Sk, Md Fulbabu;
Mahapatra, Subhasmita;
Kar, Parimal

Publication type:

Article

Three‐Dimensional Metallic Boron Carbide: Stability and Properties.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70168

By:

Hussain, Kashif;
Liu, Qiang;
Chen, Bin;
Sarwar, Maryam;
Munir, Fatima;
Teng, Ying;
Xie, Heping;
Shen, Suling;
Ouyang, Zhengbiao

Publication type:

Article

Ranking the Properties Important for Understanding Noncovalent Bond Strength.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70163

By:

Scheiner, Steve

Publication type:

Article

When Simulations Meet Machine Learning: Redefining Molecular Docking for Protein‐Glycosaminoglycan Systems.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70161

By:

Bojarski, Krzysztof K.

Publication type:

Article

Evaluation of Physics‐Based Protein Design Methods for Predicting Single Residue Effects on Peptide Binding Specificities.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70160

By:

Ayyildiz, Merve;
Noske, Jakob;
Gisdon, Florian J.;
Kynast, Josef P.;
Höcker, Birte

Publication type:

Article

A DFT Study of an Organocatalytic Enantioselective Mannich Reaction Under the Sway of Noncovalent Interactions.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70159

By:

Metsala, Andrus;
Kriis, Kadri;
Kanger, Tõnis

Publication type:

Article

Iterative Implementation of the Dipole Interaction Model for Atomic Polarizabilities.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70158

By:

Ligorio, Raphael F.;
Dos Santos, Leonardo H. R.;
Krawczuk, Anna

Publication type:

Article

Multi‐Task Learning in Homogeneous Catalysis: A Case Study for Predicting the Catalytic Performance in Ethylene Polymerization.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70157

By:

Sadiq, Zubair;
Yang, Wenhong;
Yang, Weisheng;
Sun, Wen‐Hua

Publication type:

Article

A Study on the Aggregation and Dehydration Behavior of Aqueous Boric Acid Solutions Confined in Carbon Nanotubes.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70156

By:

Wu, Yanan;
Zhu, Fayan;
Liu, Ruirui;
Zhao, Xu;
Du, Yifa;
Zhou, Yongquan;
Wang, Chunlei;
Zhang, Yongming

Publication type:

Article

Extremely High RAHB Energies Quantified via a Molecular Tailoring Approach in Fused‐Ring Tropolones and Their Effect on the Electronic Structure and Optical Properties.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70153

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta;
Vashchenko, Alexander V.

Publication type:

Article

pyHRSOA and pyTHSOA : Postprocessing Codes for the Computation of Second and Third‐Order Scattering Optical Activities.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70149

By:

Bonvicini, Andrea;
Champagne, Benoît

Publication type:

Article

Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental‐Theoretical Database for Identifying Poisonous and Explosive Substances.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70148

By:

Tikhonov, Denis S.;
Kalinin, Mikhail A.;
Maryewski, Alexander A.;
Avdoshin, Aleksandr A.;
Dallakyan, Olgert;
Vasilev, Nikita A.;
Eliseev, Egor A.;
Koch, Mandy;
Rybkin, Vladimir V.;
Artiukhin, Denis G.

Publication type:

Article

Revisiting the "Cluster‐In‐Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70144

By:

Arra, Srilatha;
Daidone, Isabella;
Aschi, Massimiliano

Publication type:

Article

LUMPAC 2.0—Bridging Theory and Experiment in the Study of Luminescent Systems.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70143

By:

Dutra, José Diogo Lisboa;
Oliveira, Willyan Farias;
Silva, Gustavo Santana;
Bispo, Thiago Dias;
Freire, Ricardo Oliveira

Publication type:

Article

Unveiling Hidden Intramolecular Non‐Covalent Interactions in a Neutral Serine, Its Zwitterion, Cluster, and Crystal by Features of Electron Density.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70134

By:

Korotenko, Vasilii;
Egorova, Anna;
Tsirelson, Vladimir

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.27411
Publication type:: Article