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Publication search results
found 128 matches
- 2024
- Mahdi Aarabi, Ankit Pandey, Bill Poirier:
"On-the-fly" Crystal : How to reliably and automatically characterize and construct potential energy surfaces. J. Comput. Chem. 45(15): 1261-1278 (2024) - Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer:
Front Cover. J. Comput. Chem. 45(14): C1 (2024) - Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer:
Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes. J. Comput. Chem. 45(14): 1112-1129 (2024) - Mini Bharati Ahirwar, Subodh Khire, Shridhar R. Gadre, Milind M. Deshmukh:
Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations. J. Comput. Chem. 45(5): 274-283 (2024) - Ahmed Shaalan Alag, Péter G. Szalay, Attila Tajti:
Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages. J. Comput. Chem. 45(14): 1078-1086 (2024) - Gustavo A. Andolpho, Teodorico C. Ramalho:
Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme. J. Comput. Chem. 45(15): 1303-1315 (2024) - Isuru R. Ariyarathna:
Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes. J. Comput. Chem. 45(10): 655-662 (2024) - Rodrigo Báez-Grez, Ricardo Pino-Rios:
On the aromaticity and stability of benzynes in the ground and lowest-lying triplet excited states. J. Comput. Chem. 45(1): 6-12 (2024) - Yuna Bai, Anmei Xian, Xing Yang, Ming Zhou, Xuefei Zhao, Lili Zhao:
Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design. J. Comput. Chem. 45(10): 610-621 (2024) - Jothi Balakrishnan, Pavithrakumar Muthukumar, David Stephen Arputharaj, Pitchumani Violet Mary Christopher, Selvaraju Karuppannan, Senthilkumar Kittusamy:
Theoretical investigations of the substituent effect on the opto-electronic properties of the linearly fused napthadithiophene-based molecules. J. Comput. Chem. 45(12): 915-929 (2024) - Trent E. Balius, Y. Stanley Tan, Mayukh Chakrabarti:
DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking. J. Comput. Chem. 45(1): 47-63 (2024) - Yoshio Barrera, James S. M. Anderson:
Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator. J. Comput. Chem. 45(14): 1152-1159 (2024) - Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T. Moura Jr.:
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals. J. Comput. Chem. 45(14): 1130-1142 (2024) - João Ricardo Bueno de Morais Borba, Leonardo Pereira de Araújo, Marcia Paranho Veloso, Nelson José Freitas da Silveira:
Applying the bioisosterism strategy to obtain lead compounds against SARS-CoV-2 cysteine proteases: An in-silico approach. J. Comput. Chem. 45(1): 35-46 (2024) - Zakaria Bouchouireb, Steeve H. Thany, Jean-Yves Le Questel:
Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone. J. Comput. Chem. 45(7): 377-391 (2024) - Rachid Boutiddar, Khalid Abbiche, Moulay Driss Mellaoui, Abdallah Imjjad, Mustapha Alahiane, Youssef Ait Albrimi, Khadija Marakchi, Muneerah Mogren Al-Mogren, Abdellatif El Hammadi, Majdi Hochlaf:
Insights into the mechanism of [3+2] cycloaddition reactions between N-benzyl fluoro nitrone and maleimides, its selectivity and solvent effects. J. Comput. Chem. 45(5): 284-299 (2024) - Moritz Buchhorn, Vera Krewald:
AOMadillo: A program for fitting angular overlap model parameters. J. Comput. Chem. 45(2): 122-134 (2024) - Julio C. V. Chagas, Bruno D. Milanez, Vytor P. Oliveira, Max Pinheiro Jr, Luiz F. A. Ferrão, Adélia J. A. Aquino, Hans Lischka, Francisco B. C. Machado:
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. J. Comput. Chem. 45(12): 863-877 (2024) - Bun Chan:
Limiting factors in the accuracy of DFT calculation for redox potentials. J. Comput. Chem. 45(14): 1177-1186 (2024) - Shweta Singh Chauhan, Anshika Gupta, Aashna Srivastava, Ramakrishnan Parthasarathi:
Front Cover. J. Comput. Chem. 45(1): C1 (2024) - Shweta Singh Chauhan, Anshika Gupta, Aashna Srivastava, Ramakrishnan Parthasarathi:
Discovering targeted inhibitors for Escherichia coli efflux pump fusion proteins using computational and structure-guided approaches. J. Comput. Chem. 45(1): 13-24 (2024) - Hathaichanok Chuntakaruk, Kajjana Boonpalit, Jiramet Kinchagawat, Fahsai Nakarin, Tanatorn Khotavivattana, Chanat Aonbangkhen, Yasuteru Shigeta, Kowit Hengphasatporn, Sarana Nutanong, Thanyada Rungrotmongkol, Supot Hannongbua:
Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discovery. J. Comput. Chem. 45(13): 953-968 (2024) - Luigi Crisci, Federico Coppola, Alessio Petrone, Nadia Rega:
Tuning ultrafast time-evolution of photo-induced charge-transfer states: A real-time electronic dynamics study in substituted indenotetracene derivatives. J. Comput. Chem. 45(4): 210-221 (2024) - Olga D'Anania, Eugenio Romano, Vincenzo Barone, Giovanni Talarico:
Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory. J. Comput. Chem. 45(17): 1483-1492 (2024) - Eslam Dabbish, Stefano Scoditti, Mohammed N. I. Shehata, Ida Ritacco, Mahmoud A. A. Ibrahim, Tamer Shoeib, Emilia Sicilia:
Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study. J. Comput. Chem. 45(10): 663-670 (2024) - Manajit Das, Ankit Ghosh, Raghavan B. Sunoj:
Advances in machine learning with chemical language models in molecular property and reaction outcome predictions. J. Comput. Chem. 45(14): 1160-1176 (2024) - Thom H. Dunning, Lu T. Xu:
Electronic structure of Li1,2,3+,0,- and nature of the bonding in Li2,3+,0,-. J. Comput. Chem. 45(7): 405-418 (2024) - Freya Edholm, Aditya Nandy, Clorice R. Reinhardt, David W. Kastner, Heather J. Kulik:
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. J. Comput. Chem. 45(6): 352-361 (2024) - Oleg Egorov, Michaël Rey, Dominika Viglaska, Andrei V. Nikitin:
Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet ( X ~ 3B1) methylene. J. Comput. Chem. 45(2): 83-100 (2024) - Michael Filatov, Vladimir A. Mironov, Elfi Kraka:
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores. J. Comput. Chem. 45(13): 1033-1045 (2024)
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