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Journal of Computational Chemistry
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Computational Probing of Schleyer's Hyperconjugative Aromaticity in a Novel Designed Anion Acceptor J. Comput. Chem. (IF 3.4) Pub Date : 2025-04-04
Lawen Mohammed Rasul, Morteza Rouhani, Zohreh Mirjafary -
CCPE: A Tool to Quickly Extract, Format, and Present the Outputs From Gaussian and VEDA Computational Chemistry Programs J. Comput. Chem. (IF 3.4) Pub Date : 2025-04-03
Mehmet Bozuyla, Alpaslan Bayrakdar, Yusuf Sert, Hasan Huseyin Kart, Sevgi Ozdemir Kart, Prasath Manivannan, Mehmet Hakkı Alma -
Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-04-03
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DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Energy J. Comput. Chem. (IF 3.4) Pub Date : 2025-04-02
Adil Es‐Smairi, Samah Al‐Qaisi, N. Sfina, Abderrazak Boutramine, Hamad Rahman Jappor, Hind Saeed Alzahrani, Amani H. Alfaifi, Habib Rached, Ajay Singh Verma, Marouane Archi, Md. Ferdous Rahman -
UV Absorption Spectra of TAMRA and TAMRA Labeled Peptides: A Combined Density Functional Theory and Classical Molecular Dynamics Study J. Comput. Chem. (IF 3.4) Pub Date : 2025-04-01
Mercedes Kukulka, Barbara Pem, Katarina Vazdar, Lukasz Cwiklik, Mario Vazdar -
Intricate Spin‐Vibronic Dynamics and Excited‐State Intramolecular Thiol Proton Transfer in Dithiotropolone J. Comput. Chem. (IF 3.4) Pub Date : 2025-04-01
Anshuman Bera, Sivaranjana Reddy Vennapusa -
On the Origin of the Rotational Barrier in Ethane J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-31
Volker Staemmler, Robert Franke -
Clarification of Some Bonding Concepts: Virial Theorem, Electron Pair Repulsion, and Rotational Barriers J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-30
W. H. Eugen Schwarz, Gernot Frenking, Sudip Pan -
Editorial Note J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-29
Gernot FrenkingClick on the article title to read more.
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Is It Worth Running the Hartree‐Fock Calculations With Localized Molecular Orbitals Within the Framework of Variational Coupled Cluster Singles Theory? J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-29
Ján Šimunek, Jozef NogaSome years ago, we proved that Variational Coupled Cluster Singles (VCCS) theory can be effectively used to solve the independent particle model, which gave rise to a diagonalization‐free self‐consistent‐field approach. The resulting formulation enables a solution with “a priori” localized orbitals. In the current contribution, we have explored this still unexplored possibility. Starting molecular
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Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on Palladium J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-29
L. Biancorosso, E. Coccia -
Impact of Structure on Excitation Energies and S1‐T1 Energy Gaps of Asymmetrical Systems of Interest for Inverted Singlet‐Triplet Gaps J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-29
Gideon Odonkor, Samuel O. Odoh -
On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-27
Felix Plasser -
The Mechanism of Nitrite Reductase J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-26
Per E. M. Siegbahn -
Molecular Dynamics‐Assisted Interaction Between HABT and PI3K Enzyme: Exploring Metastable States for Promising Cancer Diagnosis Applications J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-26
Rodrigo Mancini Santos, Teodorico Castro Ramalho -
Foreword to the Special Issue for Hans Lischka J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-24
Adelia J. A. Aquino, Mario Barbatti, Peter G. Szalay, Gernot FrenkingClick on the article title to read more.
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Physical Significance of Descriptors to Predict the Band Center of High‐Entropy Nanoalloys J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-23
Yusuke Nanba, Michihisa Koyama -
Prediction of Activation Energies of Organic Molecules With at Most Seven Non‐Hydrogen Atoms Using Quantum‐Chemically Assisted ML J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-20
K. G. Kalamatianos, Olga N. Flenga -
Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-18
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Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-18
Raza Ullah Khan, Ralf Tonner‐ZechThis study benchmarks the nuclear electronic orbital density functional theory (NEO‐DFT) method for a set of molecules that is larger than in previous studies. The focus is on proton affinity predictions to assess the influences of computational parameters. NEO‐DFT incorporates nuclear quantum effects for protons involved in protonation processes. Using a test set of 72 molecules with experimental
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A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational Study J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-18
Rodolpho L. R. Alves, Ezequiel F. V. Leitão, E. Ventura, S. A. do Monte -
X2‐PEC: A Neural Network Model Based on Atomic Pair Energy Corrections J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-18
Minghong Jiang, Zhanfeng Wang, Yicheng Chen, Wenhao Zhang, Zhenyu Zhu, Wenjie Yan, Jianming Wu, Xin XuWith the development of artificial neural networks (ANNs), its applications in chemistry have become increasingly widespread, especially in the prediction of various molecular properties. This work introduces the X2‐PEC method, that is, the second generalization of the X1 series of ANN methods developed in our group, utilizing pair energy correction (PEC). The essence of the X2 model lies in its feature
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Mechanistic Insight on Ethanol Driven Swelling and Disruption of Cholesterol Containing Biomimetic Vesicles From Coarse-Grained Molecular Dynamics J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-13
Shobhna, Ayishwarya Dutta, Hemant K. Kashyap -
Multiscale Differential Geometry Learning for Protein Flexibility Analysis J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-12
Hongsong Feng, Jeffrey Y. Zhao, Guo‐Wei Wei -
Ladderenes as Covalently Condensed Acetylene: A DFT Investigation of Gold(I)‐Catalyzed Mechanism, Substituent Effects and Energy Storage Potential J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-11
Ramakrishnan Thushara, Cherumuttathu H. Suresh -
Unraveling Solvent and Substituent Effects in the Photodynamics of Light‐Dependent Microtubule Inhibitors for Cancer Phototherapy J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-11
Amirhossein Bakhtiiari, Ruibin Liang -
Single‐ and Three‐Photon Ionization of N2$$ {N}_2 $$ in Presence of Fano Resonances J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-11
Vinay Pramod Majety, Armin Scrinzi -
Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine‐Based BODIPY Photosensitizer J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-11
Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, Jiří Pittner -
Reversible Hydrogen Storage by Planar Hypercoordinate Hydrogen Clusters J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-11
Kangkan Sarmah, Ankur K. Guha -
Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-11
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Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-11
Andreas Vitalis, David Parker, Fabian Radler, Pablo A. Vargas‐Rosales, Yang Zhang, Jean‐Rémy Marchand, Amedeo Caflisch -
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-08
Vivin Vinod, Dongyu Lyu, Marcel Ruth, Peter R. Schreiner, Ulrich Kleinekathöfer, Peter Zaspel -
Optical Properties and Tautomerism of 2‐Carbamido‐1,3‐Indandione in Ground and Excited States J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-08
Venelin Enchev, Tsvetan Zahariev, Nina Stoyanova, Ivan Angelov, Ivelina Georgieva -
Not Just Another Crystal Field Software J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-08
Letizia Fiorucci, Enrico Ravera -
Extending Chemoinformatics Techniques With JMolecular Energy: A Robust CDK‐Based Force Field Library J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-08
Rami M. Abdallah -
Dual‐Branch Graph Neural Network for Predicting Molecular Odors and Discovering the Relationship Between Functional Groups and Odors J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-08
Yongquan Jiang, Xin Xie, Yan Yang, Yuerui Liu, Kuanping Gong, Tianrui Li -
Infrared Spectrum and UV‐Triggered Transformations of Matrix‐Isolated Meta‐Fluorothiophenol Supported by Ground and Excited State Theoretical Calculations J. Comput. Chem. (IF 3.4) Pub Date : 2025-03-08
A. J. Lopes Jesus, J. R. Lucena, G. P. Rodrigues, G. Ogruc Ildiz, S. A. do Monte, E. Ventura, R. Fausto -
Increase Docking Score Screening Power by Simple Fusion With CNNscore J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-21
Huicong Liang, Aowei Xie, Ning Hou, Fengjiao Wei, Ting Gao, Jiajie Li, Xinru Gao, Chuanqin Shi, Gaokeng Xiao, Ximing Xu -
Mechanistic Study of LIDT Reduction in KH2PO4 With Yi Predicted by Density Functional Theory J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-21
Xu Lu, Wei Hong, Tingyu Liu, Huifang Li, Jianghai Wang -
First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-21
Gerald Geudtner, Andreas M. Köster -
CH Bond Activation Mechanism by a High‐Valent Dinuclear Copper Complex: Unraveling the Effect of a Base by a Theoretical Study J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-20
Oceane Mangel, Helene Jamet -
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-19
Awatef Hattab, Alhadji Malloum, Zoubeida Dhaouadi, Nino Russo -
Issue Information J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-18
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Theoretical Insights Into Structures and U–C Bonding in the Uranium Benzyl Derivatives J. Comput. Chem. (IF 3.4) Pub Date : 2025-02-18
Rui‐Ying Liu, Qun‐Yan Wu, Cong‐Zhi Wang, Jian‐Hui Lan, Cheng‐Peng Li, Wei‐Qun Shi -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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
更新日期：2025-03-30
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