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| Open AccessA framework for quantifying uncertainty in DFT energy corrections
- Amanda Wang
- , Ryan Kingsbury
- & Kristin A. Persson
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| Open AccessFacile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
- Talshyn Begildayeva
- , Ahreum Ahn
- & Myong Yong Choi
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| Open AccessIdentification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition
- Xuesong Wang
- , Willem Jespers
- & Hugo Gutiérrez-de-Terán
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| Open AccessThe effect of protein mutations on drug binding suggests ensuing personalised drug selection
- Shunzhou Wan
- , Deepak Kumar
- & Peter V. Coveney
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| Open AccessAtmospheric reaction of hydrazine plus hydroxyl radical
- Hamed Douroudgari
- , Morteza Vahedpour
- & Fahime Khouini
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| Open AccessChemical insights into the atmospheric oxidation of thiophene by hydroperoxyl radical
- Maryam Seyed Sharifi
- , Hamed Douroudgari
- & Morteza Vahedpour
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| Open AccessEffect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
- Mohamad Akbar Ali
- , M. Balaganesh
- & K. C. Lin
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| Open AccessStrain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys
- Anupam Bhattacharya
- , Vishal Bhardwaj
- & Ratnamala Chatterjee
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| Open AccessAmplification of weak magnetic field effects on oscillating reactions
- Thomas C. Player
- , Edward D. A. Baxter
- & P. J. Hore
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| Open AccessControlling water-mediated interactions by designing self-assembled monolayer coatings
- Hsieh Chen
- & S. Sherry Zhu
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| Open AccessCrystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
- Friday E. Ani
- , Collins U. Ibeji
- & Hendrik G. Kruger
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Article
| Open AccessLerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins
- Alexandra Siklitskaya
- , Ewelina Gacka
- & Adam Kubas
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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 AccessGroup contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
- Reza Haghbakhsh
- , Sona Raeissi
- & Ana Rita C. Duarte
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Article
| Open AccessStudy of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
- Zolaikha Rasouli
- , Mehdi Irani
- & Raouf Ghavami
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| Open AccessA theorized new class of polyhedral hydrocarbons of molecular formula CnHn and their bottom-up scaffold expansions into hyperstructures
- Camila M. B. Machado
- , Nathalia B. D. Lima
- & Alfredo M. Simas
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Article
| Open AccessCryptic-site binding mechanism of medium-sized Bcl-xL inhibiting compounds elucidated by McMD-based dynamic docking simulations
- Gert-Jan Bekker
- , Ikuo Fukuda
- & Narutoshi Kamiya
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Article
| 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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Article
| 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 AccessA quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
- Qi Zhang
- , Abhishek Khetan
- & Süleyman Er
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Article
| Open AccessVibrational resonant inelastic X-ray scattering in liquid acetic acid: a ruler for molecular chain lengths
- Viktoriia Savchenko
- , Iulia Emilia Brumboiu
- & Victor Ekholm
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Article
| Open AccessIntensification of CO2 absorption using MDEA-based nanofluid in a hollow fibre membrane contactor
- Yan Cao
- , Zia Ur Rehman
- & Saeed Shirazian
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Article
| Open AccessHydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
- Deepak Ojha
- & Thomas D. Kühne
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| Open AccessPrediction of gas velocity in two-phase flow using developed fuzzy logic system with differential evolution algorithm
- Meisam Babanezhad
- , Samyar Zabihi
- & Saeed Shirazian
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Article
| Open AccessCompetition between cyclization and unusual Norrish type I and type II nitro-acyl migration pathways in the photouncaging of 1-acyl-7-nitroindoline revealed by computations
- Pierpaolo Morgante
- , Charitha Guruge
- & Roberto Peverati
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Article
| Open AccessUnderstanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation
- Ghazaleh Hashemkhani Shahnazari
- & Masoud Darvish Ganji
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| Open AccessSelf-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes
- Navaratnarajah Kuganathan
- , Michael J. D. Rushton
- & Alexander Chroneos
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| Open AccessComparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
- Qi Zhang
- , Abhishek Khetan
- & Süleyman Er
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Article
| Open AccessTheoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
- Amine Bouibes
- , Soumen Saha
- & Masataka Nagaoka
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Article
| Open AccessExcited state dynamics and exciton diffusion in triphenylamine/dicyanovinyl push–pull small molecule for organic optoelectronics
- Benedito A. L. Raul
- , Yuriy N. Luponosov
- & Maxim S. Pshenichnikov
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Article
| Open AccessInsights into the chemistry of the amphibactin–metal (M3+) interaction and its role in antibiotic resistance
- Vidya Kaipanchery
- , Anamika Sharma
- & Beatriz G. de la Torre
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Article
| Open AccessMultiscale simulation of the focused electron beam induced deposition process
- Pablo de Vera
- , Martina Azzolini
- & Andrey V. Solov’yov
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Article
| Open AccessElectronic structure with direct diagonalization on a D-wave quantum annealer
- Alexander Teplukhin
- , Brian K. Kendrick
- & Pavel A. Dub
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Article
| Open AccessMetric basis and metric dimension of 1-pentagonal carbon nanocone networks
- Zafar Hussain
- , Mobeen Munir
- & Imtiaz Ahmed
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| Open AccessNature of intermolecular interaction in squaraine dimers
- Anna Kaczmarek-Kędziera
- , Piotr S. Żuchowski
- & Dariusz Kędziera
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| Open AccessFrom bridges to cycles in spectroscopic networks
- P. Árendás
- , T. Furtenbacher
- & A. G. Császár
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| Open AccessComputational modeling of drug separation from aqueous solutions using octanol organic solution in membranes
- Mahboubeh Pishnamazi
- , Ali Taghvaie Nakhjiri
- & Saeed Shirazian
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| Open AccessSearching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach
- Natarajan Arul Murugan
- , Sanjiv Kumar
- & Vaibhav Srivastava
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Article
| Open AccessSpecifically bound BZIP transcription factors modulate DNA supercoiling transitions
- Johanna Hörberg
- & Anna Reymer
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| Open AccessAn allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase
- Massimiliano Anselmi
- & Jochen S. Hub
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| 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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| Open AccessExperimental and theoretical evidence of dihydrogen bonds in lithium amidoborane
- Ewelina Magos-Palasyuk
- , Aleksander Litwiniuk
- & Taras Palasyuk
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Article
| Open AccessNucleosomal embedding reshapes the dynamics of abasic sites
- Emmanuelle Bignon
- , Victor E. P. Claerbout
- & Elise Dumont
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| Open AccessSimulation of liquid flow with a combination artificial intelligence flow field and Adams–Bashforth method
- Meisam Babanezhad
- , Iman Behroyan
- & Saeed Shirazian
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| 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 AccessThyroxine binding to type III iodothyronine deiodinase
- Craig A. Bayse
- , Eric S. Marsan
- & Alexis T. Tran-Thompson
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Article
| 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