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Items: 1 to 20 of 463

1.
Computational Insights Into Corrosion Inhibition Mechanism: Dissociation of Imidazole on Iron Surface
Weina Zhao, Chang Shen, Anil Kumar Tummanapelli, Ming Wah Wong
J Comput Chem. 2025 Jan 30; 46(3): e70047. Published online 2025 Jan 25. doi: 10.1002/jcc.70047
PMCID:
PMC11771627
ArticlePDF–796K
2.
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure
Jonas Bentrup, Rahel Weiß, Felix Zeller, Tim Neudecker
J Comput Chem. 2025 Jan 30; 46(3): e70024. Published online 2025 Jan 26. doi: 10.1002/jcc.70024
PMCID:
PMC11771609
ArticlePDF–3.1M
3.
Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium‐Bearing MgCnH Carbon Chains and Related Isomers
A. Karolyna M. S. Gomes, Ricardo R. Oliveira, Thiago M. Cardozo, Felipe Fantuzzi
J Comput Chem. 2025 Jan 15; 46(2): e70031. Published online 2025 Jan 13. doi: 10.1002/jcc.70031
PMCID:
PMC11727008
ArticlePDF–1.2M
4.
A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution
Raoul Carfora, Federico Coppola, Paola Cimino, Alessio Petrone, Nadia Rega
J Comput Chem. 2025 Jan 15; 46(2): e70023. Published online 2025 Jan 11. doi: 10.1002/jcc.70023
PMCID:
PMC11724392
ArticlePDF–1.1M
5.
Photodissociation of equation jats-math-1: A Non‐Adiabatic Dynamics Investigation
Bartosz Ciborowski, Morgane Vacher
J Comput Chem. 2025 Jan 15; 46(2): e70021. Published online 2025 Jan 11. doi: 10.1002/jcc.70021
PMCID:
PMC11724321
ArticlePDF–3.0M
6.
Examining the Impact of Local Constraint Violations on Energy Computations in DFT
Vaibhav Khanna, Bikash Kanungo, Vikram Gavini, Ambuj Tewari, Paul M. Zimmerman
J Comput Chem. 2025 Jan 5; 46(1): e70005. Published online 2025 Jan 2. doi: 10.1002/jcc.70005
PMCID:
PMC11694564
ArticlePDF–2.6M
7.
A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini, Benedetta Mennucci
J Comput Chem. 2025 Jan 5; 46(1): e27550. Published online 2024 Dec 24. doi: 10.1002/jcc.27550
PMCID:
PMC11668234
ArticlePDF–666K
8.
MARVEL Analysis of High‐Resolution Rovibrational Spectra of 16O13C18O
Ala'a A. A. Azzam, Jonathan Tennyson, Sergei N. Yurchenko, Tibor Furtenbacher, Attila G. Császár
J Comput Chem. 2025 Jan 5; 46(1): e27541. Published online 2024 Dec 19. doi: 10.1002/jcc.27541
PMCID:
PMC11656679
ArticlePDF–1.9M
9.
pKa prediction in non‐aqueous solvents
Jonathan W. Zheng, Emad Al Ibrahim, Ivari Kaljurand, Ivo Leito, William H. Green
J Comput Chem. 2025 Jan 5; 46(1): e27517. Published online 2024 Dec 11. doi: 10.1002/jcc.27517
PMCID:
PMC11633825
ArticlePDF–2.1M
10.
Modulating the oxygen affinity of porphyrins with metals, ligands, and functional groups: A DFT study
Sebastian Ovalle, Cecile Malardier‐Jugroot
J Comput Chem. 2025 Jan 5; 46(1): e27505. Published online 2024 Dec 6. doi: 10.1002/jcc.27505
PMCID:
PMC11624296
ArticlePDF–3.5M
11.
Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree–Fock Exchange
Suranjan Shil
J Comput Chem. 2025 Jan 5; 46(1): e27531. Published online 2024 Dec 5. doi: 10.1002/jcc.27531
PMCID:
PMC11619751
ArticlePDF–1.1M
12.
Density Functional Theory (DFT) and Time‐Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies
Rayene Gara, Ángel Morales‐García, Youssef Arfaoui, Francesc Illas
J Comput Chem. 2025 Jan 5; 46(1): e27526. Published online 2024 Dec 5. doi: 10.1002/jcc.27526
PMCID:
PMC11619565
ArticlePDF–715K
13.
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions
Carlos V. Santos‐Jr, Elfi Kraka, Renaldo T. Moura, Jr
J Comput Chem. 2025 Jan 5; 46(1): e27534. Published online 2024 Nov 28. doi: 10.1002/jcc.27534
PMCID:
PMC11604095
ArticlePDF–9.2M
14.
An ANI‐2 enabled open‐source protocol to estimate ligand strain after docking
Francois Berenger, Koji Tsuda
J Comput Chem. 2025 Jan 5; 46(1): e27478. Published online 2024 Oct 5. doi: 10.1002/jcc.27478
PMCID:
PMC11586692
ArticlePDF–2.5M
15.
Hydride and halide abstraction reactions behind the enhanced basicity of Be and Mg clusters with nitrogen bases
Manuel Yáñez, Otilia Mó, M. Merced Montero‐Campillo, Ibon Alkorta, José Elguero
J Comput Chem. 2025 Jan 5; 46(1): e27509. Published online 2024 Sep 28. doi: 10.1002/jcc.27509
PMCID:
PMC11586690
ArticlePDF–2.2M
16.
Development And Test of Highly Accurate Endpoint Free Energy Methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method
Yuchen Sun, Tingjun Hou, Xibing He, Viet Hoang Man, Junmei Wang
J Comput Chem. Author manuscript; available in PMC 2024 May 15.
Published in final edited form as: J Comput Chem. 2023 May 15; 44(13): 1300–1311. Published online 2023 Feb 23. doi: 10.1002/jcc.27086
PMCID:
PMC10101867
ArticlePDF–1.7M
17.
Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited
Harry W. Nash, Robert A. Shaw, John Grant Hill
J Comput Chem. 2023 Apr 30; 44(11): 1119–1128. Published online 2023 Jan 13. doi: 10.1002/jcc.27069
PMCID:
PMC10947126
ArticlePDF–1.0M
18.
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm
Nicole M. Roussey, Alex Dickson
J Comput Chem. Author manuscript; available in PMC 2023 May 7.
Published in final edited form as: J Comput Chem. 2023 Mar 30; 44(8): 935–947. Published online 2022 Dec 13. doi: 10.1002/jcc.27054
PMCID:
PMC10164457
ArticlePDF–1.8M
19.
Binding of Human ACE2 and RBD of Omicron Enhanced by Unique Interaction Patterns Among SARS-CoV-2 Variants of Concern
Seonghan Kim, Yi Liu, Matthew Ziarnik, Sangjae Seo, Yiwei Cao, X. Frank Zhang, Wonpil Im
J Comput Chem. Author manuscript; available in PMC 2024 Feb 5.
Published in final edited form as: J Comput Chem. 2023 Feb 5; 44(4): 594–601. Published online 2022 Nov 18. doi: 10.1002/jcc.27025
PMCID:
PMC9825653
ArticlePDF–1.5M
20.
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation
Javier Cerezo, Fabrizio Santoro
J Comput Chem. 2023 Feb 5; 44(4): 626–643. Published online 2022 Nov 15. doi: 10.1002/jcc.27027
PMCID:
PMC10100349
ArticlePDF–2.8M

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