Authors: JIAN-AO LIAN (11972978)
Subject Terms: Signal Processing and Analysis, Computer graphics, interpolation, point cloud, spline and piecewise polynomial, surface fitting
Availability: https://doi.org/10.36227/techrxiv.18820877.v1
Authors: Zachary Morrow (11238422), Hyuk-Yong Kwon (2004340), C. T. Kelley (1468897), Elena Jakubikova (1468894)
Subject Terms: Biophysics, Medicine, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, polynomial interpolation, trigonometric, method, Potential Energy Surfaces, MD, bond lengths, nonperiodic coordinates, PES, basis, nonperiodic reaction coordinates, reaction coordinates
Availability: https://doi.org/10.1021/acs.jctc.1c00569.s001
Authors: Muhammad Anas (2017894), Krishan K. Verma (8690157), Muhammad Riaz (104236), Li Qiang (289982), Fen Liao (5801570), Yang Liu (4829), Yang-Rui Li (6182186)
Subject Terms: Microbiology, Biotechnology, Ecology, Developmental Biology, Plant Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Nitrogen, morphology, enzyme activities, polynomial regression and PCA
Availability: https://doi.org/10.6084/m9.figshare.17510488.v1
Authors: Oluwaseun Omodemi (9334822), Sarah Sprouse (11879962), Destyni Herbert (11879965), Martina Kaledin (1638283), Alexey L. Kaledin (1581910)
Subject Terms: Neuroscience, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, polarizability tensor fitted, fixed coordinate system, ab initio <, 5 sub, 2 sub, data points obtained, analytic cartesian representation, cartesian representation, translationally invariant, training set, readily applicable, reactive systems, raman spectrum, proposed formulation, polynomial fitting, perturbation treatment, permutational invariance, molecular dynamics, like nuclei, interatomic distances, highly fluxional, ccsd (, available means, 4b potential, 300 k, 044308 ]
Availability: https://doi.org/10.1021/acs.jctc.1c01015.s001
Subject Terms: Neuroscience, Physiology, Ecology, Cancer, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Gaussian kernel, Gaussian process regression, Permutation test, Polynomial kernel, Regression discontinuity design
Availability: https://doi.org/10.6084/m9.figshare.16924120.v2
Authors: Aleksandra Leszczyk (10506455), Mihály Máté (11886481), Örs Legeza (1286643), Katharina Boguslawski (1286640)
Subject Terms: Biophysics, Biochemistry, Molecular Biology, Neuroscience, Physiology, Evolutionary Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, potential energy surfaces, experimental reference data, electronic wave functions, computationally inexpensive way, avoided crossing regions, produce accurate results, pair coupled cluster, coupled cluster doubles, molecules featuring single, conventional single, accurate theoretical, various small, test system, spectroscopic constants, quadruple bonds, polynomial cost, hydrogen chains, hextuple bond, dissociation pathway, describe static, breaking processes, barrier heights
Availability: https://doi.org/10.1021/acs.jctc.1c00284.s001
Authors: Muhammad Fahad Arshad (11335181), Ling-Nan Wu (11335184), Achraf El Kasmi (11335187), Wu Qin (2168221), Zhen-Yu Tian (1976647)
Subject Terms: Biophysics, Physiology, Ecology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, first-principles ab initio calculations, thermochemistry calculations, Ab Initio Calculation, metal copper, temperature-dependent thermochemist., ab initio method, lanthanum-based oxides, Surface Thermochemistry, Transition Metal-Based Species, heat capacity, Amorphous structures, surface sites, work reports, model structures, DMol 3 package, NASA seven-polynomial format
Availability: https://doi.org/10.1021/acsomega.1c02178.s001
Authors: Ryan J. DiRisio (3068823), Jacob M. Finney (11335294), Laura C. Dzugan (1755067), Lindsey R. Madison (2792056), Anne B. McCoy (1268523)
Subject Terms: Biophysics, Medicine, Sociology, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, cluster size, DMC ground state probability amplitude, proton transfer, state energies, basis sets, approach, diffusion Monte Carlo, H 9 O 4, GSPA, moment matrix, DMC ground state wave function, ground state probability amplitudes, solvated hydronium, protonated water trimer, spectra, H 7 O 3, Diffusion Monte Carlo Wave Functions, Vibrational Spectra, coordinate, low-order polynomials
Availability: https://doi.org/10.1021/acs.jpca.1c05025.s001
Authors: Xiaoxian Yang (8375151), Dongchan Kim (8375160), Eric F. May (1311966), Ian H. Bell (1307499)
Subject Terms: Biophysics, Biotechnology, Inorganic Chemistry, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, model yields, 31 mixtures, Mixtures Residual entropy, Entropy Scaling, fluids collapse, conductivity prediction, entropy curve, mixture models, Thermal Conductivity, correlation function, RES approach, polynomial function, 7600 points, states model, Experimental data, parameter, reference equations, REFPROP software package
Availability: https://doi.org/10.1021/acs.iecr.1c02154.s001
Authors: Prachya Mekanimitdee (11349085), Thotsaporn Morasert (11349088), Jayanton Patumanond (3424859), Phichayut Phinyo (6577283)
Subject Terms:
Medicine, Microbiology, Molecular Biology, Biotechnology, Developmental Biology, Cancer, Infectious Diseases, Virology, Mathematical Sciences not elsewhere classified, mean arterial pressure, making appropriate decisions, fractional polynomial algorithms, cluster variance correction, blood urea nitrogen, accurate risk stratification, multivariable logistic regression, eleven potential predictors, confidence interval 0, hospital mortality rate, magenta model consists, multivariable model, hospital mortality, named magenta, magenta model,
Availability: https://doi.org/10.1371/journal.pone.0256866.s001
Authors: Prachya Mekanimitdee (11349085), Thotsaporn Morasert (11349088), Jayanton Patumanond (3424859), Phichayut Phinyo (6577283)
Subject Terms:
Medicine, Microbiology, Molecular Biology, Biotechnology, Developmental Biology, Cancer, Infectious Diseases, Virology, Mathematical Sciences not elsewhere classified, mean arterial pressure, making appropriate decisions, fractional polynomial algorithms, cluster variance correction, blood urea nitrogen, accurate risk stratification, multivariable logistic regression, eleven potential predictors, confidence interval 0, hospital mortality rate, magenta model consists, multivariable model, hospital mortality, named magenta, magenta model,
Availability: https://doi.org/10.1371/journal.pone.0256866.s003
Authors: Prachya Mekanimitdee (11349085), Thotsaporn Morasert (11349088), Jayanton Patumanond (3424859), Phichayut Phinyo (6577283)
Subject Terms:
Medicine, Microbiology, Molecular Biology, Biotechnology, Developmental Biology, Cancer, Infectious Diseases, Virology, Mathematical Sciences not elsewhere classified, mean arterial pressure, making appropriate decisions, fractional polynomial algorithms, cluster variance correction, blood urea nitrogen, accurate risk stratification, multivariable logistic regression, eleven potential predictors, confidence interval 0, hospital mortality rate, magenta model consists, multivariable model, hospital mortality, named magenta, magenta model,
Availability: https://doi.org/10.1371/journal.pone.0256866.s002
Subject Terms: Biophysics, Biochemistry, Medicine, Biotechnology, Ecology, Cancer, Inorganic Chemistry, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, atmospheric pressure (<, 963 × 10, >- dimethyl acetamide, 1 mpa ), polynomial empirical model, 2 – 313, experimental solubilities expressed, >- dimethyl formamide, meoh ), ethanol, molar fraction solubility, proh ), formamide, pg ), etoh ), bdoh ), glycerin, 200 ), peg
Time: 2, 1
Availability: https://doi.org/10.1021/acs.jced.1c00385.s001
Authors: Guanchao Lan (11506094), Xiao Li (107004), Hui Chao (1504435), Na Wang (193263), Chenglong Wei (11506097), Zhihua Li (50523), Jianlong Wang (438075)
Subject Terms: Biophysics, Biochemistry, Physiology, Biotechnology, Inorganic Chemistry, Hematology, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, best empirical model, polynomial empirical equation, modified apelblat equation, experimental solubility data, >- methyl pyrrolidone, three binary solvents, 10 pure solvents, 3 binary solvents, measured solubility data, 3 ‑ nitro, 15 k solubilities, binary solvents, pure solvents, k equation, hoff equation, >- hexane, >- butanol, van ’, provide guidance, nitric acid, n <
Availability: https://doi.org/10.1021/acs.jced.1c00570.s001
Authors: Yuh-Jenn Wu (759516), Li-Syuan Hong (11375695), Li-Hsueh Cheng (5578016), Li-Chu Chien (759515)
Subject Terms: Inorganic Chemistry, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Information Systems not elsewhere classified, Forecasting, mortality, Bernstein polynomials, simulated annealing, 62P25, 65C05
Availability: https://doi.org/10.6084/m9.figshare.16557598.v2
Subject Terms: Biophysics, Science Policy, Biological Sciences not elsewhere classified, versatile polynomial approximation, temperature programs made, latter approach allows, inevitable systematic errors, employ another approach, 24 thermogravimetric analysis, formal kinetic description, different thermal histories, empirical kinetic models, forest residue chars, two evaluation strategies, constant reaction rate, 2 sub, empirical kinetic model, reaction rate, kinetic parameters, provide empirical, thermal deactivation, wood chars, biomass chars, several factors, semiempirical descriptions, samples caused, preexponential factor, pore structure, physical inhomogeneities, part 1
Availability: https://doi.org/10.1021/acsomega.1c04577.s001
Authors: Junxiang Zuo (4239853), James F. E. Croft (11596826), Qian Yao (1451017), Naduvalath Balakrishnan (6989429), Hua Guo (305546)
Subject Terms: Biophysics, Medicine, Cell Biology, Physiology, Evolutionary Biology, Hematology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, permutational invariant polynomial, neural network method, dynamically relevant regions, 10 vibrational quanta, pes compares favorably, vibrationally excited molecules, vibrationally excited h, range term fit, vibrationally inelastic scattering, new pes reproduce, 2 sub, range term, inelastic scattering, new pes, v <, describing scattering, pes consists, switching function, recent stark, hd (<, existing pess
Availability: https://doi.org/10.1021/acs.jctc.1c00882.s001
Authors: Rafael D. de Oliveira (11520415), Matheus N. Guedes (11520418), José Matias (6743033), Galo A. C. Le Roux (11520421)
Subject Terms: Physiology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Information Systems not elsewhere classified, still accurately describing, g ., monod, flux balance analysis, combining mass balances, bilevel optimization problem, 11 pls components, simplified unstructured models, simple polynomial model, nonlinear predictive control, higher ethanol titer, applying surrogate models, surrogate model approximation, using dfba inside, identification step showed, surrogate model, models based, scale model, identification process, ethanol maximization, control approach, yeast 8, viable strategy, structural errors, squares regression, significant reduction
Availability: https://doi.org/10.1021/acs.iecr.1c01242.s001
Authors: Kenji Sugisaki (387324), Chikako Sakai (2020288), Kazuo Toyota (1275834), Kazunobu Sato (1275822), Daisuke Shiomi (1275825), Takeji Takui (1275831)
Subject Terms: Biophysics, Medicine, Neuroscience, Evolutionary Biology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, wave function conditional, requires quantum simulation, quantum computers, quantum algorithm, time evolution, system size, polynomial costs, ancillary qubit, algorithm implementation
Availability: https://doi.org/10.1021/acs.jpclett.1c03214.s001