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Py3BR: A software for computing atomic three-body recombination rates J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-14 Rian Koots, Yu Wang, Marjan Mirahmadi, Jesús Pérez-Ríos
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Simulation study on functional group-modified Ni-MOF-74 for CH4/N2 adsorption separation J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-14 Yueyang Zhang, Gaofeng Hu, Xueting Gao, Zhuxia Zhang, Peng Cui
This study employs grand canonical Monte Carlo (GCMC) simulations to investigate the impact of functional group modifications (CH3, OH, NH2, and OLi) on the adsorption performance of CH4/N2 on Ni-MOF-74. The results revealed that functional group modifications significantly increased the adsorption capacity of Ni-MOF-74 for both CH4 and N2. The packed methyl groups in CH3-Ni-MOF-74 create an environment
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Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-16 Dmitri G. Fedorov
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Explainable artificial intelligence in the design of selective carbonic anhydrase I‐II inhibitors via molecular fingerprinting J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-16 Kevser Kübra Kırboğa, Mesut Işık
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Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricacies J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-13 Lifan Jia, Yunxia Wang, Lulu Song, Ruirui Liu, Longgang Li, Jisheng Li, Yongquan Zhou, Jianmin Pan, Fayan Zhu
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β‐sheets mediate the conformational change and allosteric signal transmission between the AsLOV2 termini J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-13 Sian Xiao, Mayar Tarek Ibrahim, Gennady M. Verkhivker, Brian D. Zoltowski, Peng Tao
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RISMiCal: A software package to perform fast RISM/3D‐RISM calculations J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-13 Yutaka Maruyama, Norio Yoshida
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Resolving coupled pH titrations using alchemical free energy calculations J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-13 Carter J. Wilson, Bert L. de Groot, Vytautas Gapsys
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Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-12 Olga D'Anania, Eugenio Romano, Vincenzo Barone, Giovanni Talarico
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β‐D‐Glucopyranose—silver+ (1:1) complex as a small gas molecule scavenger J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-09 Sukanta Mondal
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On the performance of composite schemes in determining equilibrium molecular structures J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-07 Nitai P. Sahoo, Peter R. Franke, John F. Stanton
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Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry J. Comput. Chem. (IF 3.0) Pub Date : 2024-03-04 Tomáš Kužela, Dmitrij Bondarev, Eva Kutálková, Zuzana Benková, Josef Hrnčiřík, Marek Ingr
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Thermal isomerization rates in retinal analogues using Ab‐Initio molecular dynamics J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-28 Simon Ghysbrecht, Bettina G. Keller
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Machine learning assisted analysis of equivalent circuit usage in electrochemical impedance spectroscopy applications J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-26 Carl Philipp Klemm, Till Frömling
Electrical equivalent circuits are a widely applied tool with which electrical processes can be rationalized. There is a wide‐ranging selection of fields from bioelectrochemistry to batteries to fuel cells making use of this tool. Enabling meta‐analysis on the similarities and differences in the used circuits will help to identify commonly used circuits and aid in evaluating the underlying physics
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Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO2$$ {}_2 $$ nanoparticles J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-21 Mikhail Ivanov, Alexander P. Lyubartsev
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Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-20 Prajay Patel, Joseph Chung, Max Aksel Bowman, Inga Ulusoy, Angela K. Wilson
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An enantioselective study of β‐cyclodextrin and ionic liquid‐β‐cyclodextrin towards propranolol enantiomers by molecular dynamic simulations J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-19 Mohamad Adil Iman Ishak, Tan Tiek Aun, Nadiah Sidek, Sharifah Mohamad, Khairulazhar Jumbri, Ninie Suhana Abdul Manan
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Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-16 Gustavo A. Andolpho, Teodorico C. Ramalho
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Chalcogen atom effect on the intersystem crossing kinetic constant of oxygen- and sulfur disubstituted heteroporphyrins J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-16 Wichien Sang-aroon, Marta Erminia Alberto, Marirosa Toscano, Nino Russo
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Reinforcement learning for in silico determination of adsorbate—substrate structures J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-15 Maicon Pierre Lourenço, Jiří Hostaš, Colin Bellinger, Alain Tchagang, Dennis R. Salahub
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Quantum cluster equilibrium theory applied to liquid ammonia J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-14 Josué Maya, Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Henri Paul Ekobena Fouda, Jeanet Conradie
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“On-the-fly” Crystal: How to reliably and automatically characterize and construct potential energy surfaces J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-14 Mahdi Aarabi, Ankit Pandey, Bill Poirier
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On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-13 Alessandra Gilda Ritacca, Mario Prejanò, Marta Erminia Alberto, Tiziana Marino, Marirosa Toscano, Nino Russo
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A density-fitting implementation of the density-based basis-set correction method J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-13 Andreas Heßelmann, Emmanuel Giner, Peter Reinhardt, Peter J. Knowles, Hans-Joachim Werner, Julien Toulouse
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FFLUX molecular simulations driven by atomic Gaussian process regression models J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-12 Yulian T. Manchev, Paul L. A. Popelier
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PyRETIS 3: Conquering rare and slow events without boundaries J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-12 Wouter Vervust, Daniel T. Zhang, An Ghysels, Sander Roet, Titus S. van Erp, Enrico Riccardi
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Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-09 Laura Grazioli, Luca T. Schleicher, Stella Stopkowicz, Jürgen Gauss
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Novel machine learning insights into the QM7b and QM9 quantum mechanics datasets J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-08 Julio J. Valdés, Alain B. Tchagang
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Front Cover J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-09 Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu
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Limiting factors in the accuracy of DFT calculation for redox potentials J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-04 Bun Chan
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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. (IF 3.0) Pub Date : 2024-02-01 Yoshio Barrera, James S. M. Anderson
The reactivity of 22 unsaturated molecules undergoing attack by a methyl radical (⋅CH3) have been elucidated using the condensed radical general-purpose reactivity indicator (condensed radical GPRI) appropriate for relatively nucleophilic or electrophilic molecules. Using the appropriate radical GPRI equation for electrophilic attack or nucleophilic radical attack, seven different population schemes
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Advances in machine learning with chemical language models in molecular property and reaction outcome predictions J. Comput. Chem. (IF 3.0) Pub Date : 2024-02-01 Manajit Das, Ankit Ghosh, Raghavan B. Sunoj
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A neural network potential based on pairwise resolved atomic forces and energies J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-29 Jas Kalayan, Ismaeel Ramzan, Christopher D. Williams, Richard A. Bryce, Neil A. Burton
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Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-26 Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T. Moura
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CO2 reduction using aluminum hydride: Generation of in-situ frustrated Lewis pairs and small molecule activation therein J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-23 Himangshu Mondal, Pratim Kumar Chattaraj
CO2 reduction is appealing for the long-term production of high-value fuels and chemicals. Herein, using density functional theory (DFT) based calculations, we study the CO2 reduction pathway to formic acid using aluminum hydride and phosphine derivatives. Our primary focus is on aluminum hydride derivatives, aimed at improving the efficiency of the CO2 reduction process. Substituents with σ-donating
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Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-23 Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer
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Aromatic and magnetic properties in a series of heavy rare earth-doped Ge6 cluster anions J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-19 Jia-Ming Zhang, Huai-Qian Wang, Hui-Fang Li, Xun-Jie Mei, Jin-Kun Zeng, Lan-Xin Qin, Hao Zheng, Yong-Hang Zhang, Kai-Le Jiang, Bo Zhang, Wen-Hai Wu
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Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-19 Ahmed Shaalan Alag, Péter G. Szalay, Attila Tajti
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Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-12 Michael Filatov, Vladimir Mironov, Elfi Kraka
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On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-12 Nisha Mehta, Jan M. L. Martin
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Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-13 F. Pascale, P. D'Arco, S. Lebègue, R. Dovesi
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Mutual influence of non-covalent interactions formed by imidazole: A systematic quantum-chemical study J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-12 Daniil A. Shitov, Danil V. Krutin, Elena Yu. Tupikina
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First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-11 Sangeeta Lakra, S. K. Mukherjee
The structural, optoelectronics, and transport properties of TlTaO3 compounds were determined utilizing the full potential augmented plane wave approach using first-principle method. We have considered the generalized gradient approximation for structural optimization and modified Becke–Johnson for electronic properties. The electronic properties reveal that the studied TlTaO3 possesses direct bandgap
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Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-11 M. Rodríguez-Mayorga, P. Besalú-Sala, Á. J. Pérez-Jiménez, J. C. Sancho-García
The effective calculation of static nonlinear optical properties requires a considerably high accuracy at a reasonable computational cost, to tackle challenging organic and inorganic systems acting as precursors and/or active layers of materials in (nano-)devices. That trade-off implies to obtain very accurate electronic energies in the presence of externally applied electric fields to consequently
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Evaluating quantum entanglement generation in two-dimensional graphene systems through lithium ion interactions: A DFT-based study J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-11 Lucas de S. Silva, Guilherme Colherinhas, Wesley B. Cardoso
In this article, we employed concepts from Density Functional Theory to investigate the interaction energy behavior between the fragments of two-dimensional systems composed of graphene-based materials and lithium ions. Specifically, the proposed system consists of two graphene sheets separated by a controlled distance (face-to-face), with a lithium ion positioned at the center of this separation.
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Exploring the Tl2H2 potential energy surface: A comparative analysis with group 13 systems and experiment J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-10 Carson L. Tang, Alexander G. Heide, Alexandra D. Heide, Gary E. Douberly, Justin M. Turney, Henry F. Schaefer
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MARVEL analysis of high-resolution rovibrational spectra of 13C16O2 J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-08 Mohammad Taha I. Ibrahim, Dunia Alatoom, Tibor Furtenbacher, Attila G. Császár, Sergei N. Yurchenko, Ala'a A. A. Azzam, Jonathan Tennyson
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Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discovery J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-04 Hathaichanok Chuntakaruk, Kajjana Boonpalit, Jiramet Kinchagawat, Fahsai Nakarin, Tanatorn Khotavivattana, Chanat Aonbangkhen, Yasuteru Shigeta, Kowit Hengphasatporn, Sarana Nutanong, Thanyada Rungrotmongkol, Supot Hannongbua
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Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is low J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-04 Andrij Rovenchak, Maksym Druchok
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Theoretical investigations of the substituent effect on the opto-electronic properties of the linearly fused napthadithiophene-based molecules J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-03 Jothi Balakrishnan, Pavithrakumar Muthukumar, David Stephen Arputharaj, Pitchumani Violet Mary Christopher, Selvaraju Karuppannan, Senthilkumar Kittusamy
The optoelectronic and charge transport properties of eight linearly fused Napthadithiophene (NDT) molecules with different electron-withdrawing (EWG) and electron-donating (EDG) substituents are studied using the density functional theory (DFT) methods. The effect of the substitution of EWG and EDG on the molecular structure, frontier molecular orbitals, ionization energy, electron affinity, reorganization
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Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study J. Comput. Chem. (IF 3.0) Pub Date : 2024-01-02 Anna V. Pomogaeva, Anna S. Lisovenko, Alexey Y. Timoshkin
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Enhancement of energy decomposition analysis in fragment molecular orbital calculations J. Comput. Chem. (IF 3.0) Pub Date : 2023-12-29 Sota Matsuoka, Kota Sakakura, Yoshinobu Akinaga, Kazuki Akisawa, Koji Okuwaki, Hideo Doi, Yuji Mochizuki
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Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase J. Comput. Chem. (IF 3.0) Pub Date : 2023-12-29 Ronit Sarangi, Kaushik D. Nanda, Anna I. Krylov
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Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study J. Comput. Chem. (IF 3.0) Pub Date : 2023-12-29 Roumaissa Khelifi, Nadjia Latelli, Zoulikha Charifi, Christophe Morell, Henry Chermette
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Adaptive lambda schemes for efficient relative binding free energy calculation J. Comput. Chem. (IF 3.0) Pub Date : 2023-12-28 Jin Zeng, Yue Qian
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A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects J. Comput. Chem. (IF 3.0) Pub Date : 2023-12-28 Julio C. V. Chagas, Bruno D. Milanez, Vytor P. Oliveira, Max Pinheiro Jr, Luiz F. A. Ferrão, Adelia J. A. Aquino, Hans Lischka, Franciso B. C. Machado
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DFT insights into LaFeO3 with Mn substitution: A promising path to energy-efficient magneto-optical applications J. Comput. Chem. (IF 3.0) Pub Date : 2023-12-27 Saad Tariq, Ayash O Alrashdi, Areej Al Bahir, S. M. Sohail Gilani, Farida Hamioud, A. A. Mubarak, Afaq Ahmed, M. Musa Saad H.-E
In recent years, the demand for electronic materials has significantly increased, driven by industrial needs and the pursuit of cost-efficient alternatives. This comprehensive study investigates the effects of Mn substitution on LaFeO3 through the implementation of the GGA approach in density functional theory. The research findings demonstrate remarkable consistency with the experimental outcomes
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Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite J. Comput. Chem. (IF 3.0) Pub Date : 2023-12-26 Raphaël Rullan, Pauline Colinet, Quentin Desdion, Stephan N. Steinmann, Tangui Le Bahers