Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect
ACS Publications. Most Trusted. Most Cited. Most Read
The missing term in effective pair potentials

OR SEARCH CITATIONS

My Activity
Publications

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. 1987, 91, 24, 6269-6271
    Article

    The missing term in effective pair potentials
    Click to copy article linkArticle link copied!

    ACS Legacy Archive
    Other Access Options

    Journal of Physical Chemistry

    Cite this: J. Phys. Chem. 1987, 91, 24, 6269–6271
    Click to copy citationCitation copied!
    https://doi.org/10.1021/j100308a038
    Published November 1, 1987
    Request reuse permissions

    Note: In lieu of an abstract, this is the article's first page.

    Free first page

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Cited By

    Click to copy section linkSection link copied!

    This article is cited by 11007 publications.

    1. Yulin Li, Jun Yu, Yuan Li, Junyi Shen, Mu Du, Xuankai Zhang, Hongxia Zhao, Jin Huan Pu. Nanoporous MOF-303 Performance for Atmospheric Water Harvesting in the Presence of Airborne Contaminants: GCMC and DFT Simulations. ACS Applied Nano Materials 2024, Article ASAP.
    2. Ritaban Halder, Zhen Tao Chu, Rujuan Ti, Lizhe Zhu, Arieh Warshel. On the Control of Directionality of Myosin. Journal of the American Chemical Society 2024, Article ASAP.
    3. Peng Shen, Sheng-Jie Wei, Ze-Wei Ke, Yu-Chao Li. Adsorption of Sulfamethoxazole on Layered Double Hydroxides: Molecular Dynamics Modeling. The Journal of Physical Chemistry C 2024, 128 (39) , 16652-16661. https://doi.org/10.1021/acs.jpcc.4c03109
    4. Diego Becerra, Jens H. Walther, Harvey A. Zambrano. Role of Underlying Substrates on the Interfacial Thermal Transport in Supported Graphene Nanochannels: Implications of Thermal Translucency. Nano Letters 2024, 24 (39) , 12054-12061. https://doi.org/10.1021/acs.nanolett.4c02106
    5. Shanshan Wang, Jianggen Hu, Licheng Li, Songlin Zuo. Understanding the Adsorption Kinetics of Acetone in Humid Activated Carbons: Perspectives from Adsorption-Breakthrough Experiments and Molecular Simulations. ACS Omega 2024, 9 (39) , 40368-40377. https://doi.org/10.1021/acsomega.4c02262
    6. Feranmi V. Olowookere, C. Heath Turner. Correlation-Based Predictions of Gas Solute Diffusivity in Ionic Liquid Solvents Based on Solvent-Accessible Surface Area. The Journal of Physical Chemistry B 2024, Article ASAP.
    7. Shusong Zhang, Li Fu, Yanbo Xie. Counterion Blockade in a Heterogeneously Charged Single-File Water Channel. The Journal of Physical Chemistry B 2024, 128 (38) , 9206-9212. https://doi.org/10.1021/acs.jpcb.4c03773
    8. Kirklann Lau, Simon Sharpe, Marta Cerruti. Initiation of Medial Calcification: Revisiting Calcium Ion Binding to Elastin. The Journal of Physical Chemistry B 2024, Article ASAP.
    9. Lan Wei, Han Sen Soo, Zhong Chen. Patterned Hybrid Surfaces for Efficient Dew Harvesting. ACS Applied Materials & Interfaces 2024, 16 (38) , 51715-51726. https://doi.org/10.1021/acsami.4c11079
    10. Anthony Boucly, François Rochet, Héloïse Tissot, Quentin Arnoux, Jean-Jacques Gallet, Fabrice Bournel, Stéphane Carniato, Emmanuelle Dubois, Laurent Michot, Virginie Marry. Electronic Structure Sensitivity to Hydration in Smectite Clays Unveiled by Near-Ambient Pressure X-ray Photoelectron Spectroscopy. The Journal of Physical Chemistry C 2024, Article ASAP.
    11. Yrjö Viisanen, Maria Lbadaoui-Darvas, Ana Alvarez Piedehierro, André Welti, Athanasios Nenes, Ari Laaksonen. Water Vapor Adsorption–Desorption Hysteresis Due to Clustering of Water on Nonporous Surfaces. Langmuir 2024, 40 (38) , 20311-20321. https://doi.org/10.1021/acs.langmuir.4c02950
    12. Alexander Schlaich, Matthieu Vandamme, Marie Plazanet, Benoit Coasne. Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials. ACS Nano 2024, 18 (38) , 26011-26023. https://doi.org/10.1021/acsnano.4c04190
    13. Pravalika Butreddy, Jaeyoung Heo, Nikhil Rampal, Tingting Liu, Lili Liu, William Smith, Xin Zhang, Micah P. Prange, Benjamin A. Legg, Gregory K. Schenter, James J. De Yoreo, Jaehun Chun, Andrew G. Stack, Elias Nakouzi. Ion Correlations Decrease Particle Aggregation Rate by Increasing Hydration Forces at Interfaces. ACS Nano 2024, 18 (38) , 26047-26055. https://doi.org/10.1021/acsnano.4c05563
    14. Huiru Jia, Xuhao Li, Kang Chen, Fan Yang, Hongru Ren, Huan Li, Chun Li. Enhancing Directional Droplet Transport via Surface Charge Gradient: Insights from Molecular Dynamics Simulations. Langmuir 2024, 40 (38) , 20240-20248. https://doi.org/10.1021/acs.langmuir.4c02642
    15. Valerio Piomponi, Miroslav Krepl, Jiri Sponer, Giovanni Bussi. Molecular Simulations to Investigate the Impact of N6-Methylation in RNA Recognition: Improving Accuracy and Precision of Binding Free Energy Prediction. The Journal of Physical Chemistry B 2024, 128 (37) , 8896-8907. https://doi.org/10.1021/acs.jpcb.4c03397
    16. Lian Duan, Zhehui Jin. Water-Lubricated CO2 and CH4 Transport in Crystalline Silica Mesopores: A Molecular Dynamics Study. Energy & Fuels 2024, 38 (18) , 17404-17411. https://doi.org/10.1021/acs.energyfuels.4c03162
    17. Liying Xu, Zhenlei Wang, Saidi Wang, Yanrong Liu, Xingmei Lu, Bing Yang, Ke Wang, Lijun Han, Jiayu Xin, Suojiang Zhang. Symmetrical Ionic Liquids Effectively Promote the Electrolytic Dimerization of Acrylonitrile to Adiponitrile. Industrial & Engineering Chemistry Research 2024, 63 (36) , 16009-16018. https://doi.org/10.1021/acs.iecr.4c01963
    18. Lee Schnaider, Sophia Tan, Pratik R. Singh, Floriana Capuano, Alistair J. Scott, Richard Hambley, Lei Lu, Hyunjun Yang, E. Jayne Wallace, Hyunil Jo, William F. DeGrado. SuFEx Chemistry Enables Covalent Assembly of a 280-kDa 18-Subunit Pore-Forming Complex. Journal of the American Chemical Society 2024, 146 (36) , 25047-25057. https://doi.org/10.1021/jacs.4c07920
    19. Saikat Dhibar, Biman Jana. Optimized Collective Variable for Collapse Transition in Linear Hydrophobic Polymers: Importance of Hydration Water and End-to-End Distance. Journal of Chemical Theory and Computation 2024, 20 (17) , 7404-7415. https://doi.org/10.1021/acs.jctc.4c00753
    20. Avery A. Agles, Ian C. Bourg. Structure and Dynamics of Water in Polysaccharide (Alginate) Solutions and Gels Explained by the Core–Shell Model. Biomacromolecules 2024, Article ASAP.
    21. Arthur Prado Camargo, Arben Jusufi, Alex Gk Lee, Joel Koplik, Jeffrey F. Morris, Nicolas Giovambattista. Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle. Langmuir 2024, 40 (35) , 18439-18450. https://doi.org/10.1021/acs.langmuir.4c01185
    22. Alexander P. Fellows, Álvaro Díaz Duque, Vasileios Balos, Louis Lehmann, Roland R. Netz, Martin Wolf, Martin Thämer. How Thick is the Air–Water Interface?─A Direct Experimental Measurement of the Decay Length of the Interfacial Structural Anisotropy. Langmuir 2024, 40 (35) , 18760-18772. https://doi.org/10.1021/acs.langmuir.4c02571
    23. Hamid Rashidi, Akash Nathani, Xiaoyu Wang, Michael J. Servis, Takashi Ito, Daniel A. Higgins. Adsorption and Solvation Modulate Rhodamine B Diffusion in Ethanol/Water-Filled Anodic Alumina Nanopores. The Journal of Physical Chemistry C 2024, 128 (34) , 14326-14336. https://doi.org/10.1021/acs.jpcc.4c03189
    24. Gabriel D. Barbosa, Frederico W. Tavares, Alberto Striolo. Molecular Interactions of Perfluorinated and Branched Fluorine-Free Surfactants at Interfaces: Insights from a New Reliable Force Field. Journal of Chemical Theory and Computation 2024, 20 (16) , 7300-7314. https://doi.org/10.1021/acs.jctc.4c00459
    25. Stefano Muscat, Gianfranco Martino, Jacopo Manigrasso, Marco Marcia, Marco De Vivo. On the Power and Challenges of Atomistic Molecular Dynamics to Investigate RNA Molecules. Journal of Chemical Theory and Computation 2024, 20 (16) , 6992-7008. https://doi.org/10.1021/acs.jctc.4c00773
    26. Zhen Zeng, Kai Sun, Rui Chen, Mengshan Suo, Zhizhao Che, Tianyou Wang. Correlation between 2D Square Ice and 3D Bulk Ice by Critical Crystallization Pressure. The Journal of Physical Chemistry C 2024, 128 (33) , 14007-14016. https://doi.org/10.1021/acs.jpcc.4c03095
    27. Jining Sun, Lizhong Li, Ranlong Zhang, Hao Jing, Ruonan Hao, Zhiyuan Li, Qianhao Xiao, Lei Zhang. Comparative Molecular Dynamics Simulation of Wetting on Liquid-like Surfaces. The Journal of Physical Chemistry B 2024, 128 (32) , 7871-7881. https://doi.org/10.1021/acs.jpcb.4c02513
    28. Salem Alshammari, Safwat Abdel-Azeim, Ahmed Al-Yaseri, Abdulaziz Qasim. The Influence of CH4 and CO2 on the Interfacial Tension of H2–Brine, Water–H2–Rock Wettability, and Their Implications on Geological Hydrogen Storage. Energy & Fuels 2024, 38 (16) , 15834-15847. https://doi.org/10.1021/acs.energyfuels.4c02234
    29. Zhinan Liu, Guicai Zhang, Rongkai Yuan. Experimental and Theoretical Investigation of the Bound Water Film Thickness in Porous Media. Energy & Fuels 2024, 38 (16) , 15225-15234. https://doi.org/10.1021/acs.energyfuels.4c03219
    30. Yuanhao Chang, Senbo Xiao, Haiyang Yu, Rui Ma, Bjørn Helge Skallerud, Zhiliang Zhang, Jianying He. Unraveling Ice–Solid Interface Rupture Dynamics: Insights from Molecular Dynamics Simulations. Langmuir 2024, 40 (32) , 17090-17097. https://doi.org/10.1021/acs.langmuir.4c02079
    31. Barbora Knappeová, Vojtěch Mlýnský, Martin Pykal, Jiří Šponer, Pavel Banáš, Michal Otyepka, Miroslav Krepl. Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes. Journal of Chemical Theory and Computation 2024, 20 (15) , 6917-6929. https://doi.org/10.1021/acs.jctc.4c00601
    32. Germano Heinzelmann, David J. Huggins, Michael K. Gilson. BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations. Journal of Chemical Theory and Computation 2024, 20 (15) , 6518-6530. https://doi.org/10.1021/acs.jctc.4c00205
    33. Khang Quang Bui, Tran Thi Bao Le, Gabriel D. Barbosa, Dimitrios V. Papavassiliou, Sepideh Razavi, Alberto Striolo. Molecular Density Fluctuations Control Solubility and Diffusion for Confined Aqueous Hydrogen. The Journal of Physical Chemistry Letters 2024, 15 (31) , 8114-8124. https://doi.org/10.1021/acs.jpclett.4c01684
    34. Sivabalan Sakthivel, Safwat Abdel-Azeim, Vishnu Chandrasekharan Nair, Khaled Abdelgawad. Effect of Imidazolium-Based Ionic Liquids on the Sandstone Reservoir’s Wettability: Implications for CO2 Geo-Storage. Energy & Fuels 2024, 38 (15) , 14502-14513. https://doi.org/10.1021/acs.energyfuels.4c02331
    35. Zhu Liu. How Molecular Orientation Affects the Static Permittivity Profile of the Polar and Nonpolar Liquid–Liquid Interface. Langmuir 2024, 40 (29) , 15092-15098. https://doi.org/10.1021/acs.langmuir.4c01424
    36. Kaiqing Sun, Shengzhe Ying, Timing Fang, Guohui Zhou, Xiaomin Liu. Revealing the Two-Stage Charging Process in Sulfuric Acid Electrolyte by Molecular Dynamics Simulation. Langmuir 2024, 40 (29) , 15080-15091. https://doi.org/10.1021/acs.langmuir.4c01431
    37. Jorge Alberto Aguilar-Pineda, Minerva González-Melchor. Influence of the Water Model on the Structure and Interactions of the GPR40 Protein with the Lipid Membrane and the Solvent: Rigid versus Flexible Water Models. Journal of Chemical Theory and Computation 2024, 20 (14) , 6369-6387. https://doi.org/10.1021/acs.jctc.4c00571
    38. Ching-Hwa Ho, Francesco Paesani. Entropy of Liquid Water as Predicted by the Two-Phase Thermodynamic Model and Data-Driven Many-Body Potentials. The Journal of Physical Chemistry B 2024, 128 (28) , 6885-6891. https://doi.org/10.1021/acs.jpcb.4c03245
    39. David Dell’Angelo, Juliette Lainé, Halima Said, Yann Foucaud, Michael Badawi. Machine Learning Force Field beyond the Limits of Classical and First-Principles Molecular Dynamics Simulations: The Case of Kaolinite Hydration. The Journal of Physical Chemistry C 2024, 128 (27) , 11447-11455. https://doi.org/10.1021/acs.jpcc.4c03288
    40. Haidong Jia, Han Jia, Qiuxia Wang, Yingbiao Xu, Bowen Wang, Qiang Wang, Xu Li, Zhe Wang, Kaihe Lv, Pan Huang. Imidazolium-Based Polymeric Ionic Liquids with Short Alkyl Chains as Green Corrosion Inhibitors for Mild Steel in 1 M HCl: Experimental and Theoretical Investigations. Langmuir 2024, 40 (27) , 14141-14152. https://doi.org/10.1021/acs.langmuir.4c01633
    41. Aditya Kulkarni, Michael Bortz, Karl-Heinz Küfer, Maximilian Kohns, Hans Hasse. Hierarchical Multicriteria Optimization of Molecular Models of Water. Journal of Chemical Information and Modeling 2024, 64 (13) , 5077-5089. https://doi.org/10.1021/acs.jcim.4c00404
    42. Henrique F. Carvalho, Luuk Mestrom, Ulf Hanefeld, Jürgen Pleiss. Beyond the Chemical Step: The Role of Substrate Access in Acyltransferase from Mycobacterium smegmatis. ACS Catalysis 2024, 14 (13) , 10077-10088. https://doi.org/10.1021/acscatal.4c00812
    43. Christopher L. Burcham, Michael F. Doherty, Baron G. Peters, Sarah L. Price, Matteo Salvalaglio, Susan M. Reutzel-Edens, Louise S. Price, Ravi Kumar Reddy Addula, Nicholas Francia, Vikram Khanna, Yongsheng Zhao. Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process. Crystal Growth & Design 2024, 24 (13) , 5417-5438. https://doi.org/10.1021/acs.cgd.3c01390
    44. Jiawei Li, Binhui Li, Yong Liu, Yue Lang, Yubo Lan, Sheikh S Rahman. Giant Effect of CO2 Injection on Multiphase Fluid Adsorption and Shale Gas Production: Evidence from Molecular Dynamics. Langmuir 2024, 40 (26) , 13622-13635. https://doi.org/10.1021/acs.langmuir.4c01222
    45. Steffen Jeschke, Philipp Eiden, Qiushi Deng, Ivan S. Cole, Patrick Keil. Structure and Dynamics of Aqueous 2-Aminothiazole/NaCl Electrolytes at Electrified Interfaces. The Journal of Physical Chemistry B 2024, 128 (25) , 6189-6196. https://doi.org/10.1021/acs.jpcb.4c01479
    46. Evan Johnson, Sophia Haussener. Contrasting Views of the Electric Double Layer in Electrochemical CO2 Reduction: Continuum Models vs Molecular Dynamics. The Journal of Physical Chemistry C 2024, 128 (25) , 10450-10464. https://doi.org/10.1021/acs.jpcc.4c03469
    47. Majid Rezaei, Sung Sakong, Axel Groß. Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study. ACS Applied Materials & Interfaces 2024, 16 (25) , 32169-32188. https://doi.org/10.1021/acsami.4c01449
    48. Cody R. Drisko, J. Daniel Gezelter. A Reverse Nonequilibrium Molecular Dynamics Algorithm for Coupled Mass and Heat Transport in Mixtures. Journal of Chemical Theory and Computation 2024, 20 (12) , 4986-4997. https://doi.org/10.1021/acs.jctc.4c00182
    49. Chenxing Liang, Narayana R. Aluru. Tuning Interfacial Water Friction through Moiré Twist. ACS Nano 2024, 18 (25) , 16141-16150. https://doi.org/10.1021/acsnano.4c00733
    50. Riyad Mahfud. Molecular Dynamics Computational Study of Sustainable Green Surfactant for Application in Chemical Enhanced Oil Recovery. ACS Omega 2024, 9 (25) , 27177-27191. https://doi.org/10.1021/acsomega.4c01332
    51. Shane R. Carlson, Otto Schullian, Maximilian R. Becker, Roland R. Netz. Modeling Water Interactions with Graphene and Graphite via Force Fields Consistent with Experimental Contact Angles. The Journal of Physical Chemistry Letters 2024, 15 (24) , 6325-6333. https://doi.org/10.1021/acs.jpclett.4c01143
    52. Catherine A. Psarakis, Timothy Tizhe Fidelis, Keith B. Chin, Baptiste Journaux, Abby Kavner, Pranab Sarker, Marshall J. Styczinski, Steven D. Vance, Tao Wei. Electrical Conductivity of Subsurface Ocean Analogue Solutions from Molecular Dynamics Simulations. ACS Earth and Space Chemistry 2024, 8 (6) , 1146-1153. https://doi.org/10.1021/acsearthspacechem.3c00345
    53. Tetsuya Morishita, Masashige Shiga. Ab Initio Characterization of the CO2–Water Interface Using Unsupervised Machine Learning for Dimensionality Reduction. The Journal of Physical Chemistry B 2024, 128 (23) , 5781-5791. https://doi.org/10.1021/acs.jpcb.4c01526
    54. Niamh O’Neill, Benjamin X. Shi, Kara Fong, Angelos Michaelides, Christoph Schran. To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water. The Journal of Physical Chemistry Letters 2024, 15 (23) , 6081-6091. https://doi.org/10.1021/acs.jpclett.4c01030
    55. Tiago S. Domingues, Ronald Coifman, Amir Haji-Akbari. Estimating Position-Dependent and Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories: Existing Methods and Future Outlook. Journal of Chemical Theory and Computation 2024, 20 (11) , 4427-4455. https://doi.org/10.1021/acs.jctc.4c00148
    56. Disha Brahma, Nimish Dwarkanath, Sundaram Balasubramanian. Insights into Isotherm Step and Pore-Filling Mechanisms for Water Adsorption in Covalent Organic Frameworks. Chemistry of Materials 2024, 36 (11) , 5651-5660. https://doi.org/10.1021/acs.chemmater.4c00673
    57. Matheus B. Kiataki, Márcio T. do N. Varella, Kaline Coutinho, Franck Rabilloud. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules. Journal of Chemical Theory and Computation 2024, 20 (11) , 4893-4900. https://doi.org/10.1021/acs.jctc.4c00256
    58. Arnab Jana, Sam Shepherd, Yair Litman, David M. Wilkins. Learning Electronic Polarizations in Aqueous Systems. Journal of Chemical Information and Modeling 2024, 64 (11) , 4426-4435. https://doi.org/10.1021/acs.jcim.4c00421
    59. Xingfu Liang, Chengpeng Ma, Shuping Jiao. Study on Confined Water in Flexible Graphene/GO Nanochannels. The Journal of Physical Chemistry B 2024, 128 (22) , 5472-5480. https://doi.org/10.1021/acs.jpcb.4c02204
    60. Aparna Shukla, Abhipsa Sekhar Biswal, Arkaprava Chowdhury, Ritaban Halder, Soumit Chatterjee. Aggregation-Induced Modulation of Ground and Excited State Photophysics of 5-(tert-Butyl)-2-Hydroxy-1,3-Isophthalaldehyde (5-tBHI). The Journal of Physical Chemistry B 2024, 128 (22) , 5437-5453. https://doi.org/10.1021/acs.jpcb.4c00258
    61. S. A. M. Shamimul Ahsan, Govardhan Reddy, Smeer Durani, Yashonath Subramanian. Hydrogen Bond Dynamics in Siliceous and Aluminated Faujasite: Comparison with Bulk Water. The Journal of Physical Chemistry C 2024, 128 (22) , 9229-9246. https://doi.org/10.1021/acs.jpcc.3c08515
    62. Huajie Zhang, Runxi Wang, Zhaoli Guo, Guang Feng. Molecular Insights into Effects of Methanol Additive on CO2 Enhanced Oil Recovery in the Dead-End Nanopore. ACS Applied Energy Materials 2024, Article ASAP.
    63. Xavier Davoy, Julien Devémy, Sébastien Garruchet, Alain Dequidt, Patrice Hauret, Patrice Malfreyt. Toward a Better Understanding of the Poly(glycerol sebacate)–Water Interface. Langmuir 2024, 40 (22) , 11599-11609. https://doi.org/10.1021/acs.langmuir.4c00797
    64. E. E. Brossard, S. A. Corcelli. Mechanism of Daunomycin Intercalation into DNA from Enhanced Sampling Simulations. The Journal of Physical Chemistry Letters 2024, 15 (21) , 5770-5778. https://doi.org/10.1021/acs.jpclett.4c00961
    65. Feng Wang, Zebing Ma, Jun Cheng. Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular Dynamics. Journal of the American Chemical Society 2024, 146 (21) , 14566-14575. https://doi.org/10.1021/jacs.4c01221
    66. Guang Chen. Structural, Solvent Quality Changes and Flow Regulation through PEO-Grafted Gold Nanopore. Macromolecules 2024, 57 (10) , 4855-4866. https://doi.org/10.1021/acs.macromol.4c00163
    67. Nourin I. Seenthia, Eric J. Bylaska, Joseph J. Pignatello, Paul G. Tratnyek, Samuel A. Beal, Wenqing Xu. Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4-Dinitroanisole (DNAN). Environmental Science & Technology 2024, 58 (21) , 9404-9415. https://doi.org/10.1021/acs.est.4c01069
    68. Juan S. Grassano, Ignacio Pickering, Adrian E. Roitberg, Mariano C. González Lebrero, Dario A. Estrin, Jonathan A. Semelak. Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. Journal of Chemical Information and Modeling 2024, 64 (10) , 4047-4058. https://doi.org/10.1021/acs.jcim.4c00478
    69. Yuki Motokawa, Kunio Fujiwara, Masahiko Shibahara. Thermal Transport across Liquid–Solid Interface with a Single-Atomic Structure Based on the Radial Density Depletion Length at a Surface Solid Atom. The Journal of Physical Chemistry C 2024, 128 (20) , 8440-8448. https://doi.org/10.1021/acs.jpcc.4c00637
    70. Arturo Elías-Domínguez, Juan F. J. Alvarado, Fernando Pérez-Villaseñor, Arturo Ortíz-Arroyo, Ángel Castro-Agüero, Friné López-Medina, Dulce Y. Medina-Velázquez. Computer Simulation of Three-Phase Equilibria for Some Water/n-Alkane Binary Systems. The Journal of Physical Chemistry B 2024, 128 (20) , 5044-5054. https://doi.org/10.1021/acs.jpcb.4c00992
    71. Dustin Vivod, Johannes Voß, Marcus Halik, Dirk Zahn. Tailoring the Wetting Behavior of Self-Assembled Monolayers by Surface Charge. The Journal of Physical Chemistry C 2024, 128 (20) , 8498-8504. https://doi.org/10.1021/acs.jpcc.4c01415
    72. Anuroop Sriram, Sihoon Choi, Xiaohan Yu, Logan M. Brabson, Abhishek Das, Zachary Ulissi, Matt Uyttendaele, Andrew J. Medford, David S. Sholl. The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture. ACS Central Science 2024, 10 (5) , 923-941. https://doi.org/10.1021/acscentsci.3c01629
    73. Calen J. Leverant, Danielle Richards, Erik D. Spoerke, Ryan Alcala, Ying-Bing Jiang, Stephen J. Percival, Juan M. Vanegas, Susan B. Rempe. Nanoconfinement of Carbon Dioxide within Interfacial Aqueous/Ionic Liquid Systems. Langmuir 2024, 40 (20) , 10615-10622. https://doi.org/10.1021/acs.langmuir.4c00542
    74. Oskar Cheong, Fabian P. Tipp, Michael H. Eikerling, Piotr M. Kowalski. Entropy Effects on Reactive Processes at Metal-Solvent Interfaces. The Journal of Physical Chemistry C 2024, 128 (19) , 7892-7902. https://doi.org/10.1021/acs.jpcc.3c06816
    75. Wacław Makowski, Gabriela Jajko, Beata Nowicka, Patrycja Gryta, Karolina Ogorzały. Experimental and Computational Study on the Hydration-Dehydration Transitions in [Ni(cyclam)]3M(CN)n Coordination Polymers. The Journal of Physical Chemistry C 2024, 128 (19) , 8034-8041. https://doi.org/10.1021/acs.jpcc.4c00065
    76. Daniel W. Siderius, Harold W. Hatch, Vincent K. Shen. Flat-Histogram Monte Carlo Simulation of Water Adsorption in Metal–Organic Frameworks. The Journal of Physical Chemistry B 2024, 128 (19) , 4830-4845. https://doi.org/10.1021/acs.jpcb.4c00753
    77. Neda Norooziasl, Abolfazl Faeli Qadikolae, David Young, Bruce Brown, Sumit Sharma, Marc Singer. Experiments and Molecular Simulations to Study the Effect of Surface-Active Compounds in Mixtures of Model Oils on CO2 Corrosion during Intermittent Oil–Water Wetting. Langmuir 2024, 40 (19) , 9945-9956. https://doi.org/10.1021/acs.langmuir.4c00052
    78. Alena Kolaříková, Aurélien Perera. Concentration Fluctuation/Microheterogeneity Duality Illustrated with Aqueous 1,4-Dioxane Mixtures. Journal of Chemical Theory and Computation 2024, 20 (9) , 3473-3483. https://doi.org/10.1021/acs.jctc.4c00151
    79. Liyuan Wu, Yaxin Liu, Xin Wang, Mengrui Li, Jingya Li, Xiaoran Zhang, Dawen Gao, Haiyan Li. Recognizing Functional Groups of MES/APG Mixed Surfactants for Enhanced Solubilization toward Benzo[a]pyrene. Environmental Science & Technology 2024, 58 (19) , 8565-8575. https://doi.org/10.1021/acs.est.3c10633
    80. Masashige Shiga, Tetsuya Morishita, Naoki Nishiyama, Masao Sorai, Masaatsu Aichi, Ayaka Abe. Atomic-Scale Insights into the Phase Behavior of Carbon Dioxide and Water from 313 to 573 K and 8 to 30 MPa. ACS Omega 2024, 9 (19) , 20976-20987. https://doi.org/10.1021/acsomega.4c00133
    81. Zhengyue Zhang, Vojtěch Mlýnský, Miroslav Krepl, Jiří Šponer, Petr Stadlbauer. Mechanical Stability and Unfolding Pathways of Parallel Tetrameric G-Quadruplexes Probed by Pulling Simulations. Journal of Chemical Information and Modeling 2024, 64 (9) , 3896-3911. https://doi.org/10.1021/acs.jcim.4c00227
    82. Steffen Murke, Wanlin Chen, Simone Pezzotti, Martina Havenith. Tuning Acid–Base Chemistry at an Electrified Gold/Water Interface. Journal of the American Chemical Society 2024, 146 (18) , 12423-12430. https://doi.org/10.1021/jacs.3c13633
    83. Imre Bakó, László Pusztai, Szilvia Pothoczki. Outstanding Properties of the Hydration Shell around β-d-Glucose: A Computational Study. ACS Omega 2024, 9 (18) , 20331-20337. https://doi.org/10.1021/acsomega.4c00798
    84. Maharoof Koyakkat, Tateki Ishida, Kyoko Fujita, Hideaki Shirota. Low-Frequency Spectra of Hydrated Ionic Liquids with Kosmotropic and Chaotropic Anions. The Journal of Physical Chemistry B 2024, 128 (17) , 4171-4182. https://doi.org/10.1021/acs.jpcb.4c01255
    85. Tingting Liu, Nikhil Rampal, Elias Nakouzi, Benjamin A. Legg, Jaehun Chun, Lili Liu, Gregory K. Schenter, James J. De Yoreo, Lawrence M. Anovitz, Andrew G. Stack. Molecular Mechanisms of Sorbed Ion Effects during Boehmite Particle Aggregation. Langmuir 2024, 40 (17) , 8791-8805. https://doi.org/10.1021/acs.langmuir.3c03532
    86. Zhaoli Jiang, Shasha Liu, Shideng Yuan, Heng Zhang, Shiling Yuan. Models of the Three-Component Bilayer of Stratum Corneum: A Molecular Simulation Study. The Journal of Physical Chemistry B 2024, 128 (16) , 3833-3843. https://doi.org/10.1021/acs.jpcb.3c08461
    87. Parsa Habibi, H. Mert Polat, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos. Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields. The Journal of Physical Chemistry Letters 2024, 15 (16) , 4477-4485. https://doi.org/10.1021/acs.jpclett.4c00428
    88. Elisa Frezza, Damien Laage, Elise Duboué-Dijon. Molecular Origin of Distinct Hydration Dynamics in Double Helical DNA and RNA Sequences. The Journal of Physical Chemistry Letters 2024, 15 (16) , 4351-4358. https://doi.org/10.1021/acs.jpclett.4c00629
    89. Pauline G. Simonnin, Sebastien N. Kerisit, Elias Nakouzi, Timothy C. Johnson, Kevin M. Rosso. Structure and Dynamics of Aqueous Electrolytes at Quartz (001) and (101) Surfaces. The Journal of Physical Chemistry C 2024, 128 (16) , 6927-6940. https://doi.org/10.1021/acs.jpcc.4c00693
    90. Mohsen Abbaspour, Hamed Akbarzadeh, Sirous Salemi, Sepideh Keshavarz. Molecular Dynamics Simulation of Desalination Process Using Li@C60 Fullerenes Confined between Graphene Plates. Industrial & Engineering Chemistry Research 2024, 63 (16) , 7315-7320. https://doi.org/10.1021/acs.iecr.3c04029
    91. Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne, Benjamin Rotenberg, A. Marco Saitta, Fabio Pietrucci. Data-Driven Path Collective Variables. Journal of Chemical Theory and Computation 2024, 20 (8) , 3069-3084. https://doi.org/10.1021/acs.jctc.4c00123
    92. Damilola O. Akamo, Bernadette Cladek, Monojoy Goswami, Kyle R. Gluesenkamp, Orlando Rios, David J. Keffer. Nanoscale Stabilization Mechanism of Sodium Sulfate Decahydrate at Polyelectrolyte Interfaces. ACS Omega 2024, 9 (16) , 18051-18061. https://doi.org/10.1021/acsomega.3c09796
    93. Kallol Mukherjee, Sourav Palchowdhury, Mark Maroncelli. Do Electrostatics Control the Diffusive Dynamics of Solitary Water? NMR and MD Studies of Water Translation and Rotation in Dipolar and Ionic Solvents. The Journal of Physical Chemistry B 2024, 128 (15) , 3689-3706. https://doi.org/10.1021/acs.jpcb.3c08300
    94. Erik Weiand, Peter H. Koenig, Francisco Rodriguez-Ropero, Yuri Roiter, Stefano Angioletti-Uberti, Daniele Dini, James P. Ewen. Boundary Lubrication Performance of Polyelectrolyte–Surfactant Complexes on Biomimetic Surfaces. Langmuir 2024, 40 (15) , 7933-7946. https://doi.org/10.1021/acs.langmuir.3c03737
    95. Raymond Weldon, Feng Wang. Water Potential from Adaptive Force Matching for Ice and Liquid with Revised Dispersion Predicts Supercooled Liquid Anomalies in Good Agreement with Two Independent Experimental Fits. The Journal of Physical Chemistry B 2024, 128 (14) , 3398-3407. https://doi.org/10.1021/acs.jpcb.3c06495
    96. Amalie L. Frischknecht, Mark J. Stevens. Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions. The Journal of Physical Chemistry B 2024, 128 (14) , 3475-3484. https://doi.org/10.1021/acs.jpcb.3c08302
    97. Greta Grassmann, Mattia Miotto, Fausta Desantis, Lorenzo Di Rienzo, Gian Gaetano Tartaglia, Annalisa Pastore, Giancarlo Ruocco, Michele Monti, Edoardo Milanetti. Computational Approaches to Predict Protein–Protein Interactions in Crowded Cellular Environments. Chemical Reviews 2024, 124 (7) , 3932-3977. https://doi.org/10.1021/acs.chemrev.3c00550
    98. Yulia I. Aleksandrova, Dmitriy N. Shurpik, Viktoriya A. Nazmutdinova, Pavel V. Zelenikhin, Evgeniya V. Subakaeva, Evgeniya A. Sokolova, Yulia O. Leonteva, Anna V. Mironova, Airat R. Kayumov, Vladislav S. Petrovskii, Igor I. Potemkin, Ivan I. Stoikov. Antibacterial Activity of Various Morphologies of Films Based on Guanidine Derivatives of Pillar[5]arene: Influence of the Nature of One Substitute on Self-assembly. ACS Applied Materials & Interfaces 2024, 16 (14) , 17163-17181. https://doi.org/10.1021/acsami.3c18610
    99. Ruyi Zheng, Timothy C. Germann, Michael Gross, Mohamed Mehana. Molecular Insights into the Impact of Surface Chemistry and Pressure on Quartz Wettability: Resolving Discrepancies for Hydrogen Geo-storage. ACS Sustainable Chemistry & Engineering 2024, 12 (14) , 5555-5563. https://doi.org/10.1021/acssuschemeng.3c08241
    100. Yulong Zhao, Bowen Guan, Tao Zhang, Haoran Hu, Jian Zheng, Ying Yin, Hung Vo Thanh. Molecular Insights into Multiphase Transport through Realistic Kerogen-Based Nanopores. Energy & Fuels 2024, 38 (7) , 5847-5861. https://doi.org/10.1021/acs.energyfuels.3c04917
    Load more citations
    Download PDF
    Go to The Journal of Physical Chemistry
    Get e-Alerts

    Journal of Physical Chemistry

    Cite this: J. Phys. Chem. 1987, 91, 24, 6269–6271
    Click to copy citationCitation copied!
    https://doi.org/10.1021/j100308a038
    Published November 1, 1987
    Request reuse permissions

    Article Views

    22k

    Altmetric

    -

    Citations

    11007
    Learn about these metrics

    Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

    Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

    The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.