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| Open AccessMathematical analysis and molecular descriptors of two novel metal–organic models with chemical applications
- Shahid Zaman
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| Open AccessReactivity of a model of B3P3-doped nanographene with up to three CO2 molecules
- Maxime Ferrer
- , Ibon Alkorta
- & Josep M. Oliva-Enrich
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| Open AccessAtomic-scale interactions between quorum sensing autoinducer molecules and the mucoid P. aeruginosa exopolysaccharide matrix
- Oliver J. Hills
- , Chin W. Yong
- & Helen F. Chappell
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| Open AccessInsights into the structure and function of the human organic anion transporter 1 in lipid bilayer membranes
- Angelika Janaszkiewicz
- , Ágota Tóth
- & Florent Di Meo
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| Open AccessPresence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
- Teerachote Pakornchote
- , Annop Ektarawong
- & Thiti Bovornratanaraks
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| Open AccessStability of hypothetical AgIICl2 polymorphs under high pressure, revisited: a computational study
- Adam Grzelak
- & Wojciech Grochala
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| Open AccessEffective prediction of short hydrogen bonds in proteins via machine learning method
- Shengmin Zhou
- , Yuanhao Liu
- & Lu Wang
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Article
| Open AccessTheoretical study of cellulose II nanocrystals with different exposed facets
- Can Leng
- , Kenli Li
- & Keqin Li
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| Open AccessAb initio determination of crystal stability of di-p-tolyl disulfide
- Xuan Hao
- , Jinfeng Liu
- & Jinjin Li
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| Open AccessComputer-assisted catalyst development via automated modelling of conformationally complex molecules: application to diphosphinoamine ligands
- Sibo Lin
- , Jenna C. Fromer
- & Wei Xu
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| Open AccessCongener-specific partition properties of chlorinated paraffins evaluated with COSMOtherm and gas chromatographic retention indices
- Jort Hammer
- , Hidenori Matsukami
- & Satoshi Endo
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Article
| Open AccessAtmospheric reaction of methyl mercaptan with hydroxyl radical as an acid rain primary agent
- Hamed Douroudgari
- , Morteza Vahedpour
- & Samane Mohammadi
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Article
| Open AccessNew insights on human IRE1 tetramer structures based on molecular modeling
- Antonio Carlesso
- , Johanna Hörberg
- & Leif A. Eriksson
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Article
| Open AccessExperimental and theoretical evidence of dihydrogen bonds in lithium amidoborane
- Ewelina Magos-Palasyuk
- , Aleksander Litwiniuk
- & Taras Palasyuk
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Article
| Open AccessANFIS grid partition framework with difference between two sigmoidal membership functions structure for validation of nanofluid flow
- Mahboubeh Pishnamazi
- , Meisam Babanezhad
- & Saeed Shirazian
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Article
| Open AccessDiscovery of new boron-rich chalcogenides: orthorhombic B6X (X=S, Se)
- Kirill A. Cherednichenko
- , Vladimir A. Mukhanov
- & Vladimir L. Solozhenko
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Article
| Open AccessStructural and electronic properties of Mo6S3I6 nanowires by newly proposed theoretical compositional ordering
- You Kyoung Chung
- , Weon-Gyu Lee
- & Joonsuk Huh
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Article
| Open AccessSAXS-guided Enhanced Unbiased Sampling for Structure Determination of Proteins and Complexes
- Chuankai Zhao
- & Diwakar Shukla
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Article
| Open AccessA pH-induced conformational switch in a tyrosine kinase inhibitor identified by electronic spectroscopy and quantum chemical calculations
- Muhammad Khattab
- , Feng Wang
- & Andrew H. A. Clayton
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Article
| Open AccessAn extended cluster expansion for ground states of heterofullerenes
- Yun-Hua Cheng
- , Ji-Hai Liao
- & Xiao-Bao Yang
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Article
| Open AccessProtein-peptide molecular docking with large-scale conformational changes: the p53-MDM2 interaction
- Maciej Pawel Ciemny
- , Aleksander Debinski
- & Sebastian Kmiecik
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Article
| Open AccessUnraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search
- Alper Kinaci
- , Badri Narayanan
- & Maria K. Y. Chan
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Article
| Open AccessPhosphorus K4 Crystal: A New Stable Allotrope
- Jie Liu
- , Shunhong Zhang
- & Qian Wang
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| Open AccessLithium-Decorated Borospherene B40: A Promising Hydrogen Storage Medium
- Hui Bai
- , Bing Bai
- & Si-Dian Li
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Article
| Open AccessNovel Stable Compounds in the C-H-O Ternary System at High Pressure
- Gabriele Saleh
- & Artem R. Oganov
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| Open AccessQSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors
- Jennie G. Briard
- , Michael Fernandez
- & Robert N. Ben
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Article
| Open AccessPartial Oxidized Arsenene: Emerging Tunable Direct Bandgap Semiconductor
- Yu-Jiao Wang
- , Kai-Ge Zhou
- & Hao-Li Zhang
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Article
| Open AccessCorrelation between topological band character and chemical bonding in a Bi14Rh3I9-based family of insulators
- Bertold Rasche
- , Anna Isaeva
- & Jeroen van den Brink
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| Open AccessFunctionalization-induced changes in the structural and physical properties of amorphous polyaniline: a first-principles and molecular dynamics study
- X. P. Chen
- , Q. H. Liang
- & T. L. Ren
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| Open AccessIntriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface
- Hahn Kim
- , Van Dung Doan
- & Kwang S. Kim
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| Open AccessStructures of the metallic and superconducting high pressure phases of solid CS2
- Niloofar Zarifi
- , Hanyu Liu
- & John S. Tse
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Article
| Open AccessDesign of Three-shell Icosahedral Matryoshka Clusters A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd, Mn)
- Xiaoming Huang
- , Jijun Zhao
- & R. Bruce King
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| Open AccessTwo-Dimensional Carbon Compounds Derived from Graphyne with Chemical Properties Superior to Those of Graphene
- Jia-Jia Zheng
- , Xiang Zhao
- & Xingfa Gao