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| Open AccessThyroxine binding to type III iodothyronine deiodinase
- Craig A. Bayse
- , Eric S. Marsan
- & Alexis T. Tran-Thompson
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| Open AccessTheoretical insights of codoping to modulate electronic structure of \(\hbox {TiO}_2\) and \(\hbox {SrTiO}_3\) for enhanced photocatalytic efficiency
- Manish Kumar
- , Pooja Basera
- & Saswata Bhattacharya
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| Open AccessA first-principles analysis of the charge transfer in magnesium corrosion
- Tim Würger
- , Christian Feiler
- & Robert H. Meißner
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| Open AccessComputational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions with atmospheric species
- Mansour H. Almatarneh
- , Asmaa Alnajajrah
- & Mohammad A. Halim
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| Open AccessEffects of SF6 decomposition components and concentrations on the discharge faults and insulation defects in GIS equipment
- Yuan Zhuang
- , Xiaotong Hu
- & Junhao Chu
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| Open AccessEffects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
- Ming Li
- , Jacek Kłos
- & Svetlana Kotochigova
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| Open AccessInfluence of ligand’s directional configuration, chrysenes as model compounds, on the binding activity with aryl hydrocarbon receptor
- Taewoo Kim
- , Juyuan Zhen
- & Jong Seong Khim
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| Open AccessSeparation of saccharides using fullerene-bonded silica monolithic columns via π interactions in liquid chromatography
- Hiroshi Kobayashi
- , Kazuya Okada
- & Koji Otsuka
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| Open AccessInsights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations
- Victoria T. Lim
- , Andrew D. Geragotelis
- & Douglas J. Tobias
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| Open AccessA new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
- Parham Rezaee
- & Hamid Reza Naeij
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| Open AccessMolecular investigation into the effect of carbon nanotubes interaction with CO2 in molecular separation using microporous polymeric membranes
- Mahboubeh Pishnamazi
- , Ali Taghvaie Nakhjiri
- & Saeed Shirazian
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| Open AccessTAO-DFT investigation of electronic properties of linear and cyclic carbon chains
- Sonai Seenithurai
- & Jeng-Da Chai
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| Open AccessComputational study of the unimolecular and bimolecular decomposition mechanisms of propylamine
- Mansour H. Almatarneh
- , Rima Al Omari
- & Ali Marashdeh
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| Open AccessA strong preference for the TA/TA dinucleotide step discovered for an acridine-based, potent antitumor dsDNA intercalator, C-1305: NMR-driven structural and sequence-specificity studies
- Tomasz Laskowski
- , Witold Andrałojć
- & Zofia Gdaniec
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| Open AccessTheoretical investigations on mechanisms and kinetics of the CH3CFClO2· with ClO· reaction in the atmosphere
- Yunju Zhang
- , Bing He
- & Yuxi Sun
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| Open AccessComputational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
- Mohamad Akbar Ali
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| Open AccessCellular polyamines condense hyperphosphorylated Tau, triggering Alzheimer’s disease
- Stefan M. Ivanov
- , Mariyana Atanasova
- & Irini A. Doytchinova
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Article
| Open AccessTheoretical insights on helix repacking as the origin of P-glycoprotein promiscuity
- Cátia A. Bonito
- , Ricardo J. Ferreira
- & Daniel J. V. A. dos Santos
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| Open AccessDensity functional theory studies on cytosine analogues for inducing double-proton transfer with guanine
- Jinjie Xue
- , Xingping Guo
- & Yafeng Xiao
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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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| Open Access3D MHD nonlinear radiative flow of CuO-MgO/methanol hybrid nanofluid beyond an irregular dimension surface with slip effect
- Iskander Tlili
- , Hossam A. Nabwey
- & N. Sandeep
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| Open AccessNeutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules
- Subhayan Roychoudhury
- , Stefano Sanvito
- & David D. O’Regan
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| Open AccessThe Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin
- Xianwei Wang
- , Chenhui Lu
- & Maoyou Yang
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| Open AccessNeural network interpolation of exchange-correlation functional
- Alexander Ryabov
- , Iskander Akhatov
- & Petr Zhilyaev
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| Open AccessThe Volumetric Source Function: Looking Inside van der Waals Interactions
- Christian Tantardini
- , Adam A. L. Michalchuk
- & Alexander G. Kvashnin
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| Open AccessLong-range Regulation of Partially Folded Amyloidogenic Peptides
- Shayon Bhattacharya
- , Liang Xu
- & Damien Thompson
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| Open AccessAb Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures
- Lei Huang
- , Yanqiang Han
- & Jinjin Li
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| Open AccessElectronegativity and doping in Si1-xGex alloys
- Stavros-Richard G. Christopoulos
- , Navaratnarajah Kuganathan
- & Alexander Chroneos
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| Open AccessComparative Analyses of the Conformational Dynamics Between the Soluble and Membrane-Bound Cytokine Receptors
- Chao-Yie Yang
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| Open AccessA density functional theory study of high-performance pre-lithiated MS2 (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries
- Tingfeng Liu
- , Zhong Jin
- & Youyong Li
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| Open AccessOn the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
- Sudhir K. Sahoo
- , Julian Heske
- & Thomas D. Kühne
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| Open AccessComputational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction
- Abdulilah Dawoud Bani-Yaseen
- & Elkhansa Elbashier
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| Open AccessHigh-level Fusion Coupled with Mahalanobis Distance Weighted (MDW) Method for Multivariate Calibration
- Qianqian Li
- , Zhisheng Wu
- & Shungeng Min
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| Open AccessOn neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity
- János Sarka
- , Bill Poirier
- & Attila G. Császár
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Article
| Open AccessExamining sterically demanding lysine analogs for histone lysine methyltransferase catalysis
- Abbas H. K. Al Temimi
- , Vu Tran
- & Jasmin Mecinović
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| Open AccessInitial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
- Qing Wang
- , Hao Song
- & Shipeng Sun
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| Open AccessHybrid Reverse Molecular Dynamics Simulation as New Approach to Determination of Carbon Nanostructure of Carbon Blacks
- Masaya Ishida
- & Tomonori Ohba
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| Open AccessQuantum dynamics studies of isotope effects in the Mg+(3p) + HD → MgH+/MgD+ + D/H insertion reaction
- Ye Mao
- , Jiuchuang Yuan
- & Maodu Chen
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| Open AccessA quantum algorithm for evolving open quantum dynamics on quantum computing devices
- Zixuan Hu
- , Rongxin Xia
- & Sabre Kais
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| Open AccessComputational characterization of halogen vapor attachment, diffusion and desorption processes in zeolitic imidazolate framework-8
- Dejie Li
- , Ying Han
- & Dazhong Shen
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| Open AccessStructural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment
- Federica Lodesani
- , Maria Cristina Menziani
- & Alfonso Pedone
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| Open AccessDynamic vs static behaviour of a supported nanoparticle with reaction-induced catalytic sites in a lattice model
- Alexander Korobov
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| Open AccessCarbon Monoxide Oxidation Promoted by Surface Polarization Charges in a CuO/Ag Hybrid Catalyst
- Xijun Wang
- , Chuanyi Jia
- & Jun Jiang
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| Open AccessCrystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
- Liang Song
- , Feng-Qi Zhao
- & Cai-Chao Ye
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| Open AccessLiB13: A New Member of Tetrahedral-Typed B13 Ligand Half-Surround Cluster
- Hongxiao Shi
- , Xiaoyu Kuang
- & Cheng Lu
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| Open AccessRETRACTED ARTICLE: Topological analysis of carbon and boron nitride nanotubes
- Awais Yousaf
- , Hanan Alolaiyan
- & Abdul Razaq
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| Open AccessThe morphology of an intercalated Au layer with its effect on the Dirac point of graphene
- Amirhossein Bayani
- & Karin Larsson
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| Open AccessSensing mechanism of a ratiometric near-infrared fluorescent chemosensor for cysteine hydropersulfide: Intramolecular charge transfer
- Xiaofei Sun
- , Aihua Gao
- & Hongxing Zhang