Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 13

Results: 10

Modulation of the Product Upon the Reaction of CO<sub>2</sub> With Dimethylamine Cluster: A Topological Analysis of the Reaction Mechanism.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70135

By:

Alikhani, Mohammad Esmaïl;
Silvi, Bernard

Publication type:

Article

Practical Machine Learning Strategies. 2. Accurate Prediction of ωB97X‐V/6‐311+G(2df,2p), ωB97M‐V/6‐311+G(2df,2p) and ωB97M(2)/6‐311+G(2df,2p) Energies From Neural Networks Trained From ωB97X‐D/6‐31G* Equilibrium Geometries and Energies

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70129

By:

Klunzinger, Philip;
Hehre, Thomas;
Deppmeier, Bernard;
Ohlinger, William;
Hehre, Warren

Publication type:

Article

Analyzing Many‐Body Charge Transfer Effects With the Fragment Molecular Orbital Method.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70128

By:

Fedorov, Dmitri G.

Publication type:

Article

GPU Accelerated Hybrid Particle‐Field Molecular Dynamics: Multi‐Node/Multi‐GPU Implementation and Large‐Scale Benchmarks of the OCCAM Code.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70126

By:

Esposito, Rosario;
Mensitieri, Giuseppe;
Zhou, You‐Liang;
Lu, Zhong‐Yuan;
Zhao, Ying;
Kawakatsu, Toshihiro;
Milano, Giuseppe

Publication type:

Article

Effects of Probe‐Related Correlations on Local Electrostatic Potentials Around DNA.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70125

By:

Chen, Chuanying;
Yu, Binhan;
Wang, Xi;
Iwahara, Junji;
Pettitt, B. Montgomery

Publication type:

Article

PDBrestore: A Free Web Interface for Processing and Fixing Protein Chains From Raw PDB Files.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70124

By:

Procacci, Piero

Publication type:

Article

Unveiling the Hypervalent Electronic Structure of Main Group Zwitterions: Ylides or Ylenes? A DFT Study.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70122

By:

Saumini, Mathew;
Suresh, Cherumuttathu H.

Publication type:

Article

Graph Neural Network for 3‐Dimensional Structures Including Dihedral Angles for Molecular Property Prediction.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70121

By:

Sangala, Sri Abhirath Reddy;
Raghunathan, Shampa

Publication type:

Article

Evaluating the Functional Importance of Conformer‐Dependent Atomic Partial Charge Assignment.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.70112

By:

Osato, Meghan;
Baumann, Hannah M.;
Huang, Jennifer;
Alibay, Irfan;
Mobley, David L.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2025, v. 46, n. 13, p. 1, doi. 10.1002/jcc.27407
Publication type:: Article