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Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-13 Carsten Kutzner, Vedran Miletić, Karen Palacio Rodríguez, Markus Rampp, Gerhard Hummer, Bert L. de Groot, Helmut Grubmüller
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Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-13 Abir Jendoubi, Mohamed Oussama Zouaghi, Youssef Arfaoui, Frédéric Guégan, Muneerah Mogren Al‐Mogren, Majdi Hochlaf
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Evaluation of Density‐Functional Tight‐Binding Methods for Simulation of Protic Molecular Ion Pairs J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-13 Tyler Walker, Van‐Quan Vuong, Stephan Irle, Jihong Ma
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Highly Efficient Numerical Method for Modeling Mofs Containing Transition Metal Ions J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-12 D. D. Raenko, A. L. Tchougreeff
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Recurrent Neural Network/Machine Learning Predictions of Reactive Channels in H+ + C2H4 at ELab = 30 eV: A Prototype of Ion Cancer Therapy Reactions J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-12 Debojyoti Das, Erico S. Teixeira, Jorge A. Morales
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Effects of a Polarizable Force Field on Membrane Dynamics: Surface Viscosity, Lipid Diffusion, and Peptide Induced Pore Formation J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-12 Richard M. Venable, Anthony J. Pane, Amy Rice, Richard W. Pastor
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Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-11 H. Cruz‐Martínez, H. Rojas‐Chávez, L. Santiago‐Silva, L. López‐Sosa, P. Calaminici
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Book Review: “Electron Localization‐Delocalization Matrices” by Chérif F. Matta, Paul W. Ayers, and Ronald Cook J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-11 Lou Massa
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Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-11 Shichen Lin, Yuuichi Orimoto, Yuriko Aoki
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A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-07 Peter Poliak, Patrick Bleiziffer, Felix Pultar, Sereina Riniker, Chris Oostenbrink
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Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-07
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Probability Density Analysis Reveals Substantial Differences Between the Dinitrogen and Acetylene Triple Bonds J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-04 Michel V. Heinz, Emma Gorgas, Nicole Maser, Arne Lüchow
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Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-04 Zoran Glasovac, Davor Margetić, Ivana Antol
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Rational Design for Antioxidant Diphenylamine Derivatives Using Quantitative Structure–Activity Relationships and Quantum Mechanics Calculations J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-04 Ayokanmi Joseph Aremu, Phiphob Naweephattana, Ismail Dwi Putra, Borwornlak Toopradab, Phornphimon Maitarad, Thanyada Rungrotmongkol
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The Structural, Electronic and Vibrational Properties of LaCrO3$$ {}_3 $$. A Quantum Mechanical Investigation by Using an All Electron Gaussian Type Basis Set and a Full Range Hybrid Functional J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-04 Khaled E. El‐Kelany, Alexander Platonenko, Klaus Doll, Roberto Dovesi
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AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-04 Goran Giudetti, Shaama Mallikarjun Sharada, Anna I. Krylov
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Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-03
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Large‐Scale FMO‐MP2 Calculations of the Spike Protein Droplet Model J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-03 Hideo Doi, Tatsuya Nakano, Kota Sakakura, Kazuki Akisawa, Koji Okuwaki, Yoshinori Hirano, Eiji Yamamoto, Kenji Yasuoka, Satoshi Ohshima, Takahiro Katagiri, Yuji Mochizuki
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Projector‐Based Quantum Embedding Study of Iron Complexes J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-30 Jonathan M. Waldrop, Ajay Panyala, Daniel Mejia‐Rodriguez, Theresa L. Windus, Niranjan Govind
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PSSKB: A Web Application to Study Protein Structures J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-29 Denis V. Petrovskiy, Kirill S. Nikolsky, Liudmila I. Kulikova, Vladimir R. Rudnev, Tatiana V. Butkova, Kristina A. Malsagova, Valeriya I. Nakhod, Arthur T. Kopylov, Anna L. Kaysheva
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Mechanism of the Non‐Kasha Fluorescence in Pyrene J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-28 Sourav Majumdar, Robin Grotjahn, Ahmadreza Rajabi, Bibo Feng, Luke Nambi Mohanam, Gabriel S. Phun, Nicolas Lutfi, Mohammad Khan, Dmitrij Rappoport, Filipp Furche
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Theoretical Study on Adsorption of Halogenated Benzenes on Montmorillonites Modified With M(I)/M(II) Cations J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-28 Daniel Tunega, Martin H. Gerzabek, Leonard Böhm
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Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-27 Jonas Bentrup, Rahel Weiß, Felix Zeller, Tim Neudecker
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Atomistic Insights Into Interaction of Doxorubicin With DNA: From Duplex to Nucleosome J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-27 Andrea Nedělníková, Petr Stadlbauer, Michal Otyepka, Petra Kührová, Markéta Paloncýová
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Decision Trees for the Recognition of Metal‐Centered Chirality in Coordination Complexes J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-27 Gabriel H. L. Munguba, Mateus F. da Silva, Frederico T. Silva, Gabriel A. Urquiza‐Carvalho, Alfredo M. Simas
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Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-27 Arpan Choudhury, Debashree Ghosh
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Computational Insights Into Corrosion Inhibition Mechanism: Dissociation of Imidazole on Iron Surface J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-25 Weina Zhao, Chang Shen, Anil Kumar Tummanapelli, Ming Wah Wong
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The Degree and Origin of the Cooperativity of the Chalcogen (Ch···N) and Dihydrogen (H···H) Bonds in Some Triad Systems J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-25 Aboulfazl Soufi, Sadegh Salehzadeh
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Qcforever2: Advanced Automation of Quantum Chemistry Computations J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-25 Masato Sumita, Kei Terayama, Shoichi Ishida, Kensuke Suga, Shohei Saito, Koji Tsuda
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Simplified Multireference Coupled‐Cluster Methods: Hybrid Approaches With Averaged Coupled Pair Theories J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-23 Alexander Waigum, Sarah Suchaneck, Andreas Köhn
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Some Challenges of Diffused Interfaces in Implicit‐Solvent Models J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-23 Mauricio Guerrero‐Montero, Michał Bosy, Christopher D. Cooper
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A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-23 Joshua Pandian, Khanh Vu, Jules Tshishimbi Muya, Anna Parker, Christine Mae F. Ancajas, Diomedes Saldana‐Greco, Tabitha Yewer, Carol Parish
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Mfgnn: Multi‐Scale Feature‐Attentive Graph Neural Networks for Molecular Property Prediction J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-22 Weiting Ye, Jingcheng Li, Xianfa Cai
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Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-21 Luan G. F. dos Santos, Julio C. V. Chagas, Luiz F. A. Ferrão, Adelia J. A. Aquino, Reed Nieman, Hans Lischka, Francisco B. C. Machado
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Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-17
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Scaled and Weighted Laplacian Matrices as Functional Descriptors for GPCR Ligands J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-17 Guillermo Goode‐Romero, Laura Dominguez
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Filling the Gap in LogP$$ LogP $$ and pKa$$ {pK}_a $$ Evaluation for Saturated Fluorine‐Containing Derivatives With Machine Learning J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-13 Oleksandr Gurbych, Petro Pavliuk, Dmytro Krasnienkov, Oleksandr Liashuk, Kostiantyn Melnykov, Oleksandr O. Grygorenko
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Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium‐Bearing MgCnH Carbon Chains and Related Isomers J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-13 A. Karolyna M. S. Gomes, Ricardo R. Oliveira, Thiago M. Cardozo, Felipe Fantuzzi
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Assessment of DFT Functionals for Structural Determination of Lanthanide(III) Complexes Using Ligand Field Splitting J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-13 Lucca Blois, Renaldo T. Moura, Ricardo L. Longo, Oscar L. Malta, Hermi F. Brito, Albano N. Carneiro Neto
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Suitability of Available Interatomic Potentials for Sn to Model Its 2D Allotropes J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-13 Marcin Maździarz
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A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-13 Donghui Li, Faiza Fayyaz, Wensheng Bian
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Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11
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COX‐2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning‐Based Virtual Screening Workflow J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 Powsali Ghosh, Ashok Kumar, Sushil Kumar Singh
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Exploring Mechanism and Kinetics of 1,4‐Dioxane Oxidative Degradation by OH Radical: A Computational Quantum Chemistry Investigation J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 Gustavo Gomes de Sousa, João B. L. Martins, José Roberto dos Santos Politi
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Photodissociation of Cr(CO)4bpy$$ \mathrm{Cr}{\left(\mathrm{CO}\right)}_4\mathrm{bpy} $$: A Non‐Adiabatic Dynamics Investigation J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 Bartosz Ciborowski, Morgane Vacher
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From Antipsychotic to Neuroprotective: Computational Repurposing of Fluspirilene as a Potential PDE5 Inhibitor for Alzheimer's Disease J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 Kunal Bhattacharya, Atanu Bhattacharjee, Manodeep Chakraborty, Dibyajyoti Das, Keshav Raj Paudel
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Coherent Excitation of the CH Stretching Vibrations in C2H4+: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 Thierry Tran, Graham A. Worth, Michael A. Robb
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goChem: A Composable Library for Multi‐Scale Computational Chemistry Data Analysis J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 Moisés Domínguez, Verónica A. Jiménez, Gökcen Savasci, Rocío Araya‐Osorio, Janne Pesonen, Raúl Mera‐Adasme
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A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 Raoul Carfora, Federico Coppola, Paola Cimino, Alessio Petrone, Nadia Rega
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Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO‐MST Continuum Solvation Model J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-11 R. D. Cunha, S. Romero‐Téllez, F. Lipparini, F. J. Luque, C. Curutchet
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Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-06 Thomas Hehre, Philip E. Klunzinger, Bernard Deppmeier, William Ohlinger, Warren Hehre
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Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-05 Bharti Dehariya, Mini Bharati Ahirwar, Ayush Shivhare, Milind M. Deshmukh
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Thermodynamic Stability in Transition Metal‐Hydrogen Dications: Potential Energy Curves, Spectroscopic Parameters, and Bonding for VH2+ J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-04 João Gabriel Farias Romeu, Fernando R. Ornellas
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A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-03 Marek Freindorf, Elfi Kraka
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Examining the Impact of Local Constraint Violations on Energy Computations in DFT J. Comput. Chem. (IF 3.4) Pub Date : 2025-01-02 Vaibhav Khanna, Bikash Kanungo, Vikram Gavini, Ambuj Tewari, Paul M. Zimmerman
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Machine Learning‐Corrected Simplified Time‐Dependent DFT for Systems With Inverted Single‐t‐o‐Triplet Gaps of Interest for Photocatalytic Water Splitting J. Comput. Chem. (IF 3.4) Pub Date : 2024-12-30 Kevin Curtis, Samuel O. Odoh
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VDAC Solvation Free Energy Calculation by a Nonuniform Size Modified Poisson–Boltzmann Ion Channel Model J. Comput. Chem. (IF 3.4) Pub Date : 2024-12-26 Liam Jemison, Matthew Stahl, Ranjan K. Dash, Dexuan Xie
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Machine Learning Prediction of Physicochemical Properties in Lithium‐Ion Battery Electrolytes With Active Learning Applied to Graph Neural Networks J. Comput. Chem. (IF 3.4) Pub Date : 2024-12-26 Debojyoti Das, Debdutta Chakraborty
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Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical Study J. Comput. Chem. (IF 3.4) Pub Date : 2024-12-26 Umut Ozuguzel, Serzat Safaltin, S. Pamir Alpay, Kenda Alkadry, Reed Nieman, Carol Korzeniewski, Adelia J. A. Aquino
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Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics J. Comput. Chem. (IF 3.4) Pub Date : 2024-12-24 Junaid Khan, Matiullah Khan, Tanvi Sharma, Imed Boukhris, M. S. Al‐Buriahi