The invention is directed to a method for elucidating the three-dimensional structure of compounds by X-ray diffraction (X-ray SCD) characterized in that the compound is co-analyte crystallized with tetraaryladamantanes according to general formula I Wherein R and R′ are identical or different residues selected from the group consisting of O-R1, S-R1, NHR1, NR1R2, F, Cl, Br or I and R1, R2 stand for identical or different, substituted on not substituted aliphatic or aromatic residues having 1 to 25 carbon atoms and the the three-dimensional structure of the compound is obtained by X-ray diffraction (X-ray SCD).

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Provided is a pedo-transfer function (PTF)-based method for predicting a target soil property. Based on the collection of a multi-source soil dataset and environmental variables, a dataset containing all measured information is divided. Second-level regions are obtained by zoning according to the spatial variation in soil properties. An optimal independent variable set of PTFs in different regions is obtained by screening. Then, linear fitting and nonlinear fitting of the PTFs are performed for different zones separately. By comparing the accuracy of different functions between different zones, optimal PTFs oriented toward sampling sites are selected, so as to build a database including soil sampling sites. Further, regional independent variable layers are constructed by means of machine learning, to establish region-oriented PTFs; and a spatial distribution map of the target soil property and content for a target region is produced.

A method is performed by a computer for a preprocessing for calculating binding free energy between a first substance and a second substance. The method includes: obtaining a binding structure of the first substance and the second substance under a condition where the second substance is constrained such that a binding state of the second substance to the first substance is maintained in a predetermined state; and then, based on the obtained binding structure, obtaining the binding structure under a condition where the second substance is not constrained.

A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.

A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.

A system and method for molecular design and simulation is disclosed. In one aspect, a system for simulating a molecular structure includes a processor configured to simulate the molecular structure, a head-mounted display (HMD) configured to display the molecular structure, and at least one handheld input device. The input device may be configured to: receive input from a user, the input being indicative of movement of the handheld input device in 6 degrees-of-freedom (DoF), and selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF to one of a plurality of defined techniques for altering the molecular structure. The processor may be configured to modify the molecular structure based on the received input as mapped to the selected defined technique.

The present invention relates to the discovery of the apparent volume of distribution as an intensive physical property of matter and its use in the field of chemical separation sciences and pharmacokinetics. The invention provides various methods of determining the amount of substance in all phases, substance concentration in all phases, extraction efficiency, solvent capacity, phase volume needed to achieve a given extraction efficiency, the substance's apparent volumes of distribution with respect to each phase in the system and the partition coefficient or distribution ratio that defines the partitioning of the substance between two phases that are in contact. In the field of pharmacokinetic multiphasic compartment models the invention provides methods to determine the substance amount in the body from measured plasma substance concentration at all times in the one-compartment model and at times of momentary distribution equilibrium of the substance (t.sub.eq) in multi-compartment models.

An electrophoresis data correction device or a post-color-call data correction device selects specific wavelength data from first data, performs filtering processing to cut some or all of components on a high frequency side, compares peak intensities of the specific wavelength data before and after the filtering processing for each cutoff frequency, calculates, as a first cutoff frequency, the minimum cutoff frequency at which a decrease in peak intensity of the specific wavelength data falls within a predetermined allowable range, and corrects the first data or post-color-call data of the first data by performing filtering processing with the first cutoff frequency.

Presented are new, earth-abundant lithium superionic conductors, Li.sub.3Y(PS.sub.4).sub.2 and L1.sub.5PS.sub.4Cl.sub.2, that emerged from a comprehensive screening of the Li—P—S and Li—M—P—S chemical spaces. Both candidates are derived from the relatively unexplored quaternary silver thiophosphates. One key enabler of this discovery is the development of a first-of-its-kind high-throughput first principles screening approach that can exclude candidates unlikely to satisfy the stringent Li+ conductivity requirements using a minimum of computational resources. Both candidates are predicted to be synthesizable, and are electronically insulating. Systems and methods according to present principles enable new, all-solid-state rechargeable lithium-ion batteries.

Presented are new, earth-abundant lithium superionic conductors, Li.sub.3Y(PS.sub.4).sub.2 and L1.sub.5PS.sub.4Cl.sub.2, that emerged from a comprehensive screening of the Li—P—S and Li—M—P—S chemical spaces. Both candidates are derived from the relatively unexplored quaternary silver thiophosphates. One key enabler of this discovery is the development of a first-of-its-kind high-throughput first principles screening approach that can exclude candidates unlikely to satisfy the stringent Li+ conductivity requirements using a minimum of computational resources. Both candidates are predicted to be synthesizable, and are electronically insulating. Systems and methods according to present principles enable new, all-solid-state rechargeable lithium-ion batteries.