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Journal Articles

Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac

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Patrick R. B. Côrtes, Nicolás A. Loubet, Luana S. Moreira, Cintia A. Menéndez, Gustavo A. Appignanesi, Mateus H. Köhler, José Rafael Bordin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034701 (2025)
https://doi.org/10.1063/5.0246155
Published: January 2025
View articletitled, Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac
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Journal Articles

High-field SABRE pulse sequence design for chemically non-equivalent spin systems

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Danil A. Markelov, Vitaly P. Kozinenko, Alexey S. Kiryutin, Alexandra V. Yurkovskaya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214203 (2024)
https://doi.org/10.1063/5.0236841
Published: December 2024
View articletitled, High-field SABRE pulse sequence design for chemically non-equivalent spin systems
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Journal Articles

Second harmonic scattering investigation of bacterial efflux induced by the antibiotic tetracycline

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Eleanor F. Page, Mikala F. Blackmon, Tessa R. Calhoun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174710 (2024)
https://doi.org/10.1063/5.0231391
Published: November 2024
View articletitled, Second harmonic scattering investigation of bacterial efflux induced by the antibiotic tetracycline
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Journal Articles

Hydrolysis of phospholipid monolayers by phospholipase A2 revealed by heterodyne-detected sum frequency generation (HD-SFG) spectroscopy

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Ken-ichi Inoue, Takashi Yamamoto, Yosuke Hatori, Takeru Hiraide, Shen Ye
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154704 (2024)
https://doi.org/10.1063/5.0231282
Published: October 2024
View articletitled, Hydrolysis of phospholipid monolayers by phospholipase A2 revealed by heterodyne-detected sum frequency generation (HD-SFG) spectroscopy
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Journal Articles

Self-organizing maps of unbiased ligand–target binding pathways and kinetics

Open Access
Lara Callea, Camilla Caprai, Laura Bonati, Toni Giorgino, Stefano Motta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 135102 (2024)
https://doi.org/10.1063/5.0225183
Published: October 2024
View articletitled, Self-organizing maps of unbiased ligand–target binding pathways and kinetics
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Journal Articles

Effect of molecular structure on membrane diffusion: Triphenylmethanes across Escherichia coli studied by second harmonic light scattering

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Xiao-Hua Hu, Hai-Lung Dai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124701 (2024)
https://doi.org/10.1063/5.0232591
Published: September 2024
View articletitled, Effect of molecular structure on membrane diffusion: Triphenylmethanes across Escherichia coli studied by second harmonic light scattering
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Journal Articles

STORMM: Structure and topology replica molecular mechanics for chemical simulations

Open Access
David S. Cerutti, Rafal Wiewiora, Simon Boothroyd, Woody Sherman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 032501 (2024)
https://doi.org/10.1063/5.0211032
Published: July 2024
View articletitled, STORMM: Structure and topology replica molecular mechanics for chemical simulations
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Journal Articles

Magnetically driven molecular orientational ordering in plastic crystals: The case of d-camphor

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Miao Miao Zhao (赵苗苗), Na Du (杜娜), Yu Ying Zhu (朱语盈), Fei Yen (晏飛翔)
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154506 (2024)
https://doi.org/10.1063/5.0198042
Published: April 2024
View articletitled, Magnetically driven molecular orientational ordering in plastic crystals: The case of d-camphor
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Journal Articles

Ultrafast spectroscopy study of DNA photophysics after proflavine intercalation

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Jie Zhou, Xueli Wang, Menghui Jia, Xiaoxiao He, Haifeng Pan, Jinquan Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124305 (2024)
https://doi.org/10.1063/5.0194608
Published: March 2024
View articletitled, Ultrafast spectroscopy study of DNA photophysics after proflavine intercalation
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Includes: Supplementary data
Journal Articles

Comparative photocatalytic study of visible light driven BiVO4, Cu2O, and Cu2O/BiVO4 nanocomposite for degradation of antibiotic for wastewater treatment

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Maira Liaqat, Tahir Iqbal, Zain Ashfaq, Sumera Afsheen, Rana Rashad Mahmood Khan, M. A. Sayed, Atif Mossad Ali
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204704 (2023)
https://doi.org/10.1063/5.0176106
Published: November 2023
View articletitled, Comparative photocatalytic study of visible light driven BiVO4, Cu2O, and Cu2O/BiVO4 nanocomposite for degradation of antibiotic for wastewater treatment
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Journal Articles

Critical behavior in a chiral molecular model

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Pablo M. Piaggi, Roberto Car, Frank H. Stillinger, Pablo G. Debenedetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114502 (2023)
https://doi.org/10.1063/5.0161732
Published: September 2023
View articletitled, Critical behavior in a chiral molecular model
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Journal Articles

Toward an extreme-scale electronic structure system

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Jorge L. Galvez Vallejo, Calum Snowdon, Ryan Stocks, Fazeleh Kazemian, Fiona Chuo Yan Yu, Christopher Seidl, Zoe Seeger, Melisa Alkan, David Poole, Bryce M. Westheimer, Mehaboob Basha, Marco De La Pierre, Alistair Rendell, Ekaterina I. Izgorodina, Mark S. Gordon, Giuseppe M. J. Barca
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044112 (2023)
https://doi.org/10.1063/5.0156399
Published: July 2023
View articletitled, Toward an extreme-scale electronic structure system
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Journal Articles

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

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Anirban Chandra, Troy Loeffler, Henry Chan, Xiaoyu Wang, G. B. Stephenson, Michael J. Servis, Subramanian K. R. S. Sankaranarayanan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024114 (2023)
https://doi.org/10.1063/5.0151050
Published: July 2023
View articletitled, Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures
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Includes: Supplementary data
Journal Articles

Combining machine learning and molecular simulations to predict the stability of amorphous drugs

Open Access
Trent Barnard, Gabriele C. Sosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014503 (2023)
https://doi.org/10.1063/5.0156222
Published: July 2023
View articletitled, Combining machine learning and molecular simulations to predict the stability of amorphous drugs
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Journal Articles

Micro-mechanical insights into the stress transmission in strongly aggregating colloidal gel

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Yezaz Ahmed Gadi Man, Divas Singh Dagur, Saikat Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124902 (2023)
https://doi.org/10.1063/5.0137851
Published: March 2023
View articletitled, Micro-mechanical insights into the stress transmission in strongly aggregating colloidal gel
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Journal Articles

Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states

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Jinzhe Zeng (曾晋哲), Yujun Tao (陶玉君), Timothy J. Giese, Darrin M. York
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124110 (2023)
https://doi.org/10.1063/5.0139281
Published: March 2023
View articletitled, Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states
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Includes: Supplementary data
Journal Articles

How protein topology controls allosteric regulations

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Juan Xie, Gaoxiang Pan, Yibo Li, Luhua Lai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 105102 (2023)
https://doi.org/10.1063/5.0138279
Published: March 2023
View articletitled, How protein topology controls allosteric regulations
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Includes: Supplementary data
Journal Articles

Influence of hydrophobic moieties on the crystallization of amphiphilic DNA nanostructures

ScilightOpen Access
Michal Walczak, Ryan A. Brady, Adrian Leathers, Jurij Kotar, Lorenzo Di Michele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084501 (2023)
https://doi.org/10.1063/5.0132484
Published: February 2023
View articletitled, Influence of hydrophobic moieties on the crystallization of amphiphilic DNA nanostructures
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Includes: Supplementary data
Journal Articles

Discovery of a new polymorph of clotrimazole through melt crystallization: Understanding nucleation and growth kinetics

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Jie Zhang, Minzhuo Liu, Meixia Xu, Zhiguo Chen, Xucong Peng, Qiusheng Yang, Ting Cai, Zhihong Zeng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034503 (2023)
https://doi.org/10.1063/5.0130600
Published: January 2023
View articletitled, Discovery of a new polymorph of clotrimazole through melt crystallization: Understanding nucleation and growth kinetics
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Includes: Supplementary data
Journal Articles

Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2

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Jorge Nochebuena, G. Andrés Cisneros
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 185101 (2022)
https://doi.org/10.1063/5.0123698
Published: November 2022
View articletitled, Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2
Open the PDF for Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2 in another window
Includes: Supplementary data