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| Open AccessQuantum scattering of icosahedron fullerene C60 with noble-gas atoms
- Jacek Kłos
- , Eite Tiesinga
- & Svetlana Kotochigova
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| Open AccessFragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
- Hocheol Lim
- , Doo Hyung Kang
- & Kyoung Tai No
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| Open AccessQuantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles
- Sheyda Ataei
- , Ebrahim Nemati-Kande
- & Aidin Bahrami
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| Open AccessCuONPs/MWCNTs/carbon paste modified electrode for determination of tramadol: theoretical and experimental investigation
- Razieh Razavi
- , Mahnaz Amiri
- & Alireza Foroumadi
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| Open AccessA spectroscopic and quantum chemical calculation method for the characterisation of metal ions complexed with propyl gallate and procyanidins
- Liangliang Zhang
- , Qinhao Guan
- & Man Xu
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| Open AccessDressed jeff-1/2 objects in mixed-valence lacunar spinel molybdates
- Thorben Petersen
- , Lilian Prodan
- & Liviu Hozoi
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| Open AccessThe dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene
- Anjay Manian
- & Salvy P. Russo
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| Open AccessElectronic fluctuation difference between trimethylamine N-oxide and tert-butyl alcohol in water
- Nahoko Kuroki
- , Yukina Uchino
- & Hirotoshi Mori
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| Open AccessQuantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes
- Hocheol Lim
- , Hyeon-Nae Jeon
- & Kyoung Tai No
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| Open AccessComputational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin
- Norma Flores-Holguín
- , Juan Frau
- & Daniel Glossman-Mitnik
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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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| Open AccessComparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues
- Miklos Ronto
- , Eli Pollak
- & Rocco Martinazzo
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| Open AccessComputing molecular excited states on a D-Wave quantum annealer
- Alexander Teplukhin
- , Brian K. Kendrick
- & Pavel A. Dub
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| Open AccessFrom bridges to cycles in spectroscopic networks
- P. Árendás
- , T. Furtenbacher
- & A. G. Császár
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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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Article
| Open AccessThe Volumetric Source Function: Looking Inside van der Waals Interactions
- Christian Tantardini
- , Adam A. L. Michalchuk
- & Alexander G. Kvashnin
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Article
| 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 AccessConversion of methane to benzene in CVI by density functional theory study
- Kun Li
- , Hejun Li
- & Qiang Song
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| Open AccessInvestigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method
- Hocheol Lim
- , Jungho Chun
- & Kyoung Tai No
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Article
| Open AccessElectronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
- Sonai Seenithurai
- & Jeng-Da Chai
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Article
| Open AccessTheoretical study of the adsorption characteristics and the environmental influence of ornidazole on the surface of photocatalyst TiO2
- Ruolan Tan
- , Zhongjian Lv
- & Laicai Li
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Article
| Open AccessThermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives
- Mohamed A. Abdel-Rahman
- , Nessreen Al-Hashimi
- & Ahmed M. El-Nahas
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| Open AccessElectronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory
- Jui-Hui Chung
- & Jeng-Da Chai
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| Open AccessElectronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
- Sonai Seenithurai
- & Jeng-Da Chai
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Article
| Open AccessDefects and lithium migration in Li2CuO2
- Apostolos Kordatos
- , Navaratnarajah Kuganathan
- & Alexander Chroneos
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| Open AccessCumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
- Joonsuk Huh
- & Robert Berger
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| Open AccessMinimally Invasive Hemostatic Materials: Tackling a Dilemma of Fluidity and Adhesion by Photopolymerization in situ
- Yun Zhang
- , Dandan Song
- & Guodong Ye
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| Open AccessGeometry Optimization with Machine Trained Topological Atoms
- François Zielinski
- , Peter I. Maxwell
- & Paul L. A. Popelier
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| Open AccessPredicting the Ionic Product of Water
- Eva Perlt
- , Michael von Domaros
- & Frank Weinhold
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| Open AccessAn ab initio study on noble gas inserted halogenated acetylene: HNgCCX (Ng = Kr and Xe; X = halogen)
- Zhengguo Huang
- , Yuying Li
- & Xiaohong Wang
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| Open AccessReaction dynamics of the chimeric channelrhodopsin C1C2
- Yusaku Hontani
- , Marco Marazzi
- & John T. M. Kennis
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Article
| Open AccessSimulating electric field interactions with polar molecules using spectroscopic databases
- Alec Owens
- , Emil J. Zak
- & Andrey Yachmenev
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Article
| Open AccessHow Native and Alien Metal Cations Bind ATP: Implications for Lithium as a Therapeutic Agent
- Todor Dudev
- , Cédric Grauffel
- & Carmay Lim
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| Open AccessKitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3
- Ravi Yadav
- , Nikolay A. Bogdanov
- & Liviu Hozoi
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| Open AccessElectronic Properties of Cyclacenes from TAO-DFT
- Chun-Shian Wu
- , Pei-Yin Lee
- & Jeng-Da Chai
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| Open AccessMacroscopic irreversibility and microscopic paradox: A Constructal law analysis of atoms as open systems
- Umberto Lucia
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| Open AccessIsotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution
- Yusuke Kanematsu
- , Yukiko Kamiya
- & Masanori Tachikawa
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| Open AccessNuclear volume effects in equilibrium stable isotope fractionations of mercury, thallium and lead
- Sha Yang
- & Yun Liu
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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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| Open AccessSelectivity Mechanism of the Voltage-gated Proton Channel, HV1
- Todor Dudev
- , Boris Musset
- & Carmay Lim
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| Open AccessAdiabatic Quantum Simulation of Quantum Chemistry
- Ryan Babbush
- , Peter J. Love
- & Alán Aspuru-Guzik
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| Open AccessSimple molecules as complex systems
- Tibor Furtenbacher
- , Péter Árendás
- & Attila G. Császár
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| Open AccessA Combined Theoretical and Experimental Study for Silver Electroplating
- Anmin Liu
- , Xuefeng Ren
- & Chong Wang
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| Open AccessFrom transistor to trapped-ion computers for quantum chemistry
- M.-H. Yung
- , J. Casanova
- & E. Solano
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| Open AccessQuantum Transport Enhancement by Time-Reversal Symmetry Breaking
- Zoltán Zimborás
- , Mauro Faccin
- & Jacob Biamonte
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| Open AccessA novel series of isoreticular metal organic frameworks: realizing metastable structures by liquid phase epitaxy
- Jinxuan Liu
- , Binit Lukose
- & Christof Wöll
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| Open AccessTime-Resolved Surface-Enhanced Coherent Sensing of Nanoscale Molecular Complexes
- Dmitri V. Voronine
- , Alexander M. Sinyukov
- & Marlan O. Scully
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| Open AccessQuantum Tunneling of Magnetization in Ultrasmall Half-Metallic V3O4 Quantum Dots: Displaying Quantum Superparamagnetic State
- Chong Xiao
- , Jiajia Zhang
- & Yi Xie
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| Open AccessExploring the Physical Limits of Saturation Contrast in Magnetic Resonance Imaging
- M. Lapert
- , Y. Zhang
- & D. Sugny