6 research outputs found

    Soil and soil breathing remote monitoring: A short review

    Get PDF
    The efficiency of agricultural use of soils depends directly on their quality indicators, which include an extended set of characteristics: from data of the environmental situation to the component composition of the soil air. Therefore, for a more complete survey of agricultural land in order to determine their qualitative indicators and subsequent application, it is necessary to carry out comprehensive monitoring while simultaneously studying the characteristics of soils and their air composition. The article is devoted to the literature analysis on the remote monitoring of soils and soil air. Particular attention was paid to the relationship between soil type and soil air composition and it was found that the soil air composition (in the combination with pH and humidity parameters) can assess the type, quality and environmental condition of soils. Since when developing a remote monitoring system of soil air soil moisture and soil structure significantly affect the processes occurring in soils, and ultimately the quantitative composition of soil air, it is very important to know the dependence of the soil air composition on the type and quality of the soil itself, the influence of moisture, structure and other parameters on it. It was shown that the use of sensors is a promising direction for the development of the soils and soil air remote monitoring. It was indicated that soil and soil air remote monitoring in real time will provide reliable, timely information on the environmental status of soils and their quality. Commercial sensors that can be used to determine CO2, O2, NOx, CH4, CO, H2 and NH3 were considered and the technique for sensor signal processing was chosen. A remote monitoring system with the use of existing commercial sensors was proposed, the movement of which can be realized with the help of quadcopter, which will allow parallel scanning of the soils and the land terrain. Such a system will make it possible to correctly assess the readiness of soils for planting, determine their intended use, correctly apply fertilizers, and even predict the yield of certain crops. Thereby, this approach will create a modern on-line system for full monitoring of soil, land and rapid response in the case of its change for the agro-industrial sector

    ДиагностичСскоС Π·Π½Π°Ρ‡Π΅Π½ΠΈΠ΅ нСпрямых ΠΌΠ°Ρ€ΠΊΠ΅Ρ€ΠΎΠ² Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΏΠ΅Ρ‡Π΅Π½ΠΈ Ρƒ ΠΏΠ°Ρ†ΠΈΠ΅Π½Ρ‚ΠΎΠ² с хроничСским Π³Π΅ΠΏΠ°Ρ‚ΠΈΡ‚ΠΎΠΌ Π’

    Get PDF
    Aim of investigation: The aim of the present study was to evaluate the possibility using of indirect liver fibrosis markers for the estimation of fibrosis severity and timely prescribing of antiviral therapy in patients with chronic hepatitis B.Materials and methods: We examined 130 patients with chronic hepatitis B (mean age 41,8Β±13,5 years, 70% of men) having known liver fibrosis stage based on fibroelastography or liver biopsy. The age of patients, 9 parameters of biochemical blood analysis, complete blood count and coagulogram along with 7 indices calculated on their base were considered. Their prognostic values were estimated by means of ROC analysis.Results: According to increase of liver fibrosis stage albumin, prothrombin index, platelet count, cholesterol reduce and aspartate aminotransferase, international normalized ratio, gamma-glutamyl transpeptidase, alanine aminotransferase, alkaline phosphatase levels rise (p<0,01). All of the laboratory parameters and indices were significantly different (p<0,01) in patients with minimal (F0–F1) and advanced (F2–F4) fibrosis. For patients with chronic hepatitis B the most significant predictors of advanced liver fibrosis (F2–F4) were: GUCI and King’s score indices as well as eLIFT scale. Index GUCI had the best diagnostic performance (area under the receiver operating characteristic curve 0,866) with 89,5% sensitivity and 78,0% specificity at cut off β‰₯0,7/ Conclusion: The assessment of indirect liver fibrosis markers in patients with chronic hepatitis B can be easily performed at any stage of medical care; they are quite informative and can be used for the estimation of fibrosis severity and timely conducting antiviral therapy.ЦСль: ΠΎΡ†Π΅Π½ΠΈΡ‚ΡŒ Π²ΠΎΠ·ΠΌΠΎΠΆΠ½ΠΎΡΡ‚ΡŒ использования нСпрямых ΠΌΠ°Ρ€ΠΊΠ΅Ρ€ΠΎΠ² ΠΈ рассчитанных Π½Π° ΠΈΡ… основС индСксов ΠΏΡ€ΠΈ ΠΎΠΏΡ€Π΅Π΄Π΅Π»Π΅Π½ΠΈΠΈ выраТСнности Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΏΠ΅Ρ‡Π΅Π½ΠΈ для провСдСния динамичСского ΠΌΠΎΠ½ΠΈΡ‚ΠΎΡ€ΠΈΠ½Π³Π° прогрСссирования Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΈ своСврСмСнного назначСния противовирусной Ρ‚Π΅Ρ€Π°ΠΏΠΈΠΈ ΠΏΠ°Ρ†ΠΈΠ΅Π½Ρ‚Π°ΠΌ с хроничСским Π³Π΅ΠΏΠ°Ρ‚ΠΈΡ‚ΠΎΠΌ Π’. ΠœΠ°Ρ‚Π΅Ρ€ΠΈΠ°Π»Ρ‹ ΠΈ ΠΌΠ΅Ρ‚ΠΎΠ΄Ρ‹: обслСдовано 130 ΠΏΠ°Ρ†ΠΈΠ΅Π½Ρ‚ΠΎΠ² с хроничСским Π³Π΅ΠΏΠ°Ρ‚ΠΈΡ‚ΠΎΠΌ Π’ (срСдний возраст 41,8Β±13,5 Π»Π΅Ρ‚, 70% ΠΌΡƒΠΆΡ‡ΠΈΠ½) с извСстной ΡΡ‚Π΅ΠΏΠ΅Π½ΡŒΡŽ выраТСнности Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° Π½Π° основании фиброэластомСтрии Π»ΠΈΠ±ΠΎ биопсии ΠΏΠ΅Ρ‡Π΅Π½ΠΈ. Π£Ρ‡ΠΈΡ‚Ρ‹Π²Π°Π»ΠΈΡΡŒ возраст ΠΏΠ°Ρ†ΠΈΠ΅Π½Ρ‚ΠΎΠ², 9 ΠΏΠΎΠΊΠ°Π·Π°Ρ‚Π΅Π»Π΅ΠΉ биохимичСского Π°Π½Π°Π»ΠΈΠ·Π° ΠΊΡ€ΠΎΠ²ΠΈ, Π³Π΅ΠΌΠΎΠ³Ρ€Π°ΠΌΠΌΡ‹ ΠΈ ΠΊΠΎΠ°Π³ΡƒΠ»ΠΎΠ³Ρ€Π°ΠΌΠΌΡ‹, Π° Ρ‚Π°ΠΊΠΆΠ΅ 7 индСксов, рассчитанных Π½Π° ΠΈΡ… основС. ΠŸΡ€ΠΎΠ³Π½ΠΎΡΡ‚ΠΈΡ‡Π΅ΡΠΊΠ°Ρ Π·Π½Π°Ρ‡ΠΈΠΌΠΎΡΡ‚ΡŒ нСпрямых ΠΏΠΎΠΊΠ°Π·Π°Ρ‚Π΅Π»Π΅ΠΉ Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΈ индСксов ΠΎΡ†Π΅Π½ΠΈΠ²Π°Π»Π°ΡΡŒ с ΠΏΠΎΠΌΠΎΡ‰ΡŒΡŽ ROC-Π°Π½Π°Π»ΠΈΠ·Π°.Π Π΅Π·ΡƒΠ»ΡŒΡ‚Π°Ρ‚Ρ‹: с нарастаниСм стадии Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΏΠ΅Ρ‡Π΅Π½ΠΈ Π² пСрифСричСской ΠΊΡ€ΠΎΠ²ΠΈ сниТаСтся ΡƒΡ€ΠΎΠ²Π΅Π½ΡŒ Π°Π»ΡŒΠ±ΡƒΠΌΠΈΠ½Π°, ΠΏΡ€ΠΎΡ‚Ρ€ΠΎΠΌΠ±ΠΈΠ½ΠΎΠ²ΠΎΠ³ΠΎ индСкса, Ρ‚Ρ€ΠΎΠΌΠ±ΠΎΡ†ΠΈΡ‚ΠΎΠ², холСстСрина, ΠΏΠΎΠ²Ρ‹ΡˆΠ°Π΅Ρ‚ΡΡ ΡƒΡ€ΠΎΠ²Π΅Π½ΡŒ аспартатаминотрансфСразы, ΠΌΠ΅ΠΆΠ΄ΡƒΠ½Π°Ρ€ΠΎΠ΄Π½ΠΎΠ³ΠΎ Π½ΠΎΡ€ΠΌΠ°Π»ΠΈΠ·ΠΎΠ²Π°Π½Π½ΠΎΠ³ΠΎ ΠΎΡ‚Π½ΠΎΡˆΠ΅Π½ΠΈΡ, гаммаглутамилтранспСптидазы, аланинаминотрансфСразы, Ρ‰Π΅Π»ΠΎΡ‡Π½ΠΎΠΉ фосфатазы (p<0,01). ВсС Π»Π°Π±ΠΎΡ€Π°Ρ‚ΠΎΡ€Π½Ρ‹Π΅ ΠΏΠΎΠΊΠ°Π·Π°Ρ‚Π΅Π»ΠΈ ΠΈ индСксы Π·Π½Π°Ρ‡ΠΈΠΌΠΎ Ρ€Π°Π·Π»ΠΈΡ‡Π°ΡŽΡ‚ΡΡ Ρƒ ΠΏΠ°Ρ†ΠΈΠ΅Π½Ρ‚ΠΎΠ² с ΠΌΠΈΠ½ΠΈΠΌΠ°Π»ΡŒΠ½Ρ‹ΠΌ (F0–F1) ΠΈ Π²Ρ‹Ρ€Π°ΠΆΠ΅Π½Π½Ρ‹ΠΌ (F2–F4) Ρ„ΠΈΠ±Ρ€ΠΎΠ·ΠΎΠΌ ΠΏΠ΅Ρ‡Π΅Π½ΠΈ (Ρ€<0,01). НаиболСС прогностичСски Π·Π½Π°Ρ‡ΠΈΠΌΡ‹ для опрСдСлСния Π²Ρ‹Ρ€Π°ΠΆΠ΅Π½Π½ΠΎΠ³ΠΎ Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΏΠ΅Ρ‡Π΅Π½ΠΈ индСксы GUCI, King’s score ΠΈ шкала eLIFT, Π° Π½Π°ΠΈΠ±ΠΎΠ»Π΅Π΅ ΠΈΠ½Ρ„ΠΎΡ€ΠΌΠ°Ρ‚ΠΈΠ²Π½Ρ‹ΠΌ (ΠΏΠ»ΠΎΡ‰Π°Π΄ΡŒ ΠΏΠΎΠ΄ характСристичСской ΠΊΡ€ΠΈΠ²ΠΎΠΉ 0,866) с Ρ‡ΡƒΠ²ΡΡ‚Π²ΠΈΡ‚Π΅Π»ΡŒΠ½ΠΎΡΡ‚ΡŒΡŽ 89,5% ΠΈ ΡΠΏΠ΅Ρ†ΠΈΡ„ΠΈΡ‡Π½ΠΎΡΡ‚ΡŒΡŽ 78,0% ΠΏΡ€ΠΈ Ρ‚ΠΎΡ‡ΠΊΠ΅ раздСлСния β‰₯0,7 являСтся индСкс GUCI. Π—Π°ΠΊΠ»ΡŽΡ‡Π΅Π½ΠΈΠ΅: исслСдованиС нСпрямых ΠΌΠ°Ρ€ΠΊΠ΅Ρ€ΠΎΠ² Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΏΠ΅Ρ‡Π΅Π½ΠΈ Π»Π΅Π³ΠΊΠΎ Π²Ρ‹ΠΏΠΎΠ»Π½ΠΈΠΌΠΎ Π½Π° любом этапС оказания мСдицинской ΠΏΠΎΠΌΠΎΡ‰ΠΈ ΠΈ ΠΌΠΎΠΆΠ΅Ρ‚ ΠΈΡΠΏΠΎΠ»ΡŒΠ·ΠΎΠ²Π°Ρ‚ΡŒΡΡ для провСдСния динамичСского ΠΌΠΎΠ½ΠΈΡ‚ΠΎΡ€ΠΈΠ½Π³Π° прогрСссирования Ρ„ΠΈΠ±Ρ€ΠΎΠ·Π° ΠΈ опрСдСлСния ΠΏΠΎΠΊΠ°Π·Π°Π½ΠΈΠΉ ΠΊ противовирусной Ρ‚Π΅Ρ€Π°ΠΏΠΈΠΈ Ρƒ ΠΏΠ°Ρ†ΠΈΠ΅Π½Ρ‚ΠΎΠ² с хроничСским Π³Π΅ΠΏΠ°Ρ‚ΠΈΡ‚ΠΎΠΌ Π’

    Π’Π·Π°ΠΈΠΌΠΎΡΠ²ΡΠ·ΡŒ Π½Π΅ΠΊΠΎΡ‚ΠΎΡ€Ρ‹Ρ… ΠΏΠ°Ρ€Π°ΠΌΠ΅Ρ‚Ρ€ΠΎΠ² ΠΌΡƒΠΊΠΎΠ·Π°Π»ΡŒΠ½ΠΎΠ³ΠΎ ΠΈΠΌΠΌΡƒΠ½ΠΈΡ‚Π΅Ρ‚Π° полости Ρ€Ρ‚Π° с ΡƒΡ€ΠΎΠ²Π½Π΅ΠΌ Π²ΠΈΡ‚Π°ΠΌΠΈΠ½Π° D Ρƒ ΠΏΠ°Ρ†ΠΈΠ΅Π½Ρ‚ΠΎΠ² с мноТСствСнным кариСсом

    Get PDF
    Aim. To determine the saliva level of immunoregulatory proteins in patients with rampant caries and 25-hydroxyvitamin D (25(OH)D) deficiency and evaluate the association of their concentration with 25(OH)D plasma level.Materials and methods. The study was performed in two groups. The experimental group included 15 patients aged 20–22 years with rampant caries and the 25(OH)D plasma level of < 20 ng / ml. The control group encompassed 15 healthy age-matched volunteers with the 25(OH)D plasma level of 20–100 ng / ml. The concentrations of B7.2 (CD86), free active TGF-Ξ²1, CTLA-4, PD-1, Tim-3, LAG-3, IGFBP-4, and ICAM-1 were assessed using flow cytometry. The levels of LL-37 and secretory immunoglobulin A (sIgA) were measured using ELISA. The Spearman’s rank correlation coefficient was used to reveal a correlation between the indicated proteins and the 25(OH)D plasma level.Results. A decrease in B7.2 (CD86), PD-1, Tim-3, sIgA, and LL-37 and elevation of IGFBP-4 and ICAM-1 saliva levels were detected in patients with rampant caries and 25-hydroxyvitamin D deficiency. A positive Spearman’s rank correlation coefficient was revealed between plasma 25(OH)D and saliva levels of free active TGF-Ξ²1, CTLA4, B7.2 (CD86), LL-37, and sIgA. A negative correlation was revealed between 25(OH)Dand ICAM-1.Conclusion. 25(OH)D deficiency in patients with rampant caries is associated with decreased levels of B7.2 (CD86), PD-1, Tim-3, sIgA, and LL-37 and elevated levels of IGFBP-4 and ICAM-1 in the saliva. ЦСль – ΠΎΡ†Π΅Π½ΠΈΡ‚ΡŒ содСрТаниС иммунорСгуляторных ΠΌΠΎΠ»Π΅ΠΊΡƒΠ» Π² слюнС Ρƒ Π»ΠΈΡ† с мноТСствСнным кариСсом ΠΈ Π΄Π΅Ρ„ΠΈΡ†ΠΈΡ‚ΠΎΠΌ 25(OH)D3 ΠΈ ΠΎΠΏΡ€Π΅Π΄Π΅Π»ΠΈΡ‚ΡŒ взаимосвязи ΠΈΡ… Π²Π΅Π»ΠΈΡ‡ΠΈΠ½ с ΠΊΠΎΠ½Ρ†Π΅Π½Ρ‚Ρ€Π°Ρ†ΠΈΠ΅ΠΉ 25(OH)D3 Π² ΠΊΡ€ΠΎΠ²ΠΈ.ΠœΠ°Ρ‚Π΅Ρ€ΠΈΠ°Π»Ρ‹ ΠΈ ΠΌΠ΅Ρ‚ΠΎΠ΄Ρ‹. ΠžΠ±ΡΠ»Π΅Π΄ΠΎΠ²Π°Π½Ρ‹ Π΄Π²Π΅ Π³Ρ€ΡƒΠΏΠΏΡ‹ Π»ΠΈΡ† Π² возрастС 20–22 Π»Π΅Ρ‚. Π’ ΠΎΠ΄Π½Ρƒ Π²ΠΊΠ»ΡŽΡ‡Π΅Π½Ρ‹ 15 Ρ‡Π΅Π»ΠΎΠ²Π΅ΠΊ с кариСсом ΠΈ ΡƒΡ€ΠΎΠ²Π½Π΅ΠΌ 25(OH)D3 ΠΌΠ΅Π½Π΅Π΅ 20 Π½Π³/ΠΌΠ», Π² Π΄Ρ€ΡƒΠ³ΡƒΡŽ (ΠΊΠΎΠ½Ρ‚Ρ€ΠΎΠ»ΡŒΠ½ΡƒΡŽ) – 15 Π·Π΄ΠΎΡ€ΠΎΠ²Ρ‹Ρ… Ρ‡Π΅Π»ΠΎΠ²Π΅ΠΊ с содСрТаниСм 25(OH)D3 30–100 Π½Π³/ΠΌΠ». Π’ Ρ€ΠΎΡ‚ΠΎΠ²ΠΎΠΉ Тидкости ΠΎΠΏΡ€Π΅Π΄Π΅Π»Π΅Π½Ρ‹ ΠΊΠΎΠ½Ρ†Π΅Π½Ρ‚Ρ€Π°Ρ†ΠΈΠΈ растворимых Ρ„ΠΎΡ€ΠΌ ΠΌΠΎΠ»Π΅ΠΊΡƒΠ» B7.2 (CD86), Free Active TGF-b1, CTLA-4, PD-1, Tim-3, LAG-3, IGFBP-4, ICAM-1 ΠΌΠ΅Ρ‚ΠΎΠ΄ΠΎΠΌ ΠΏΡ€ΠΎΡ‚ΠΎΡ‡Π½ΠΎΠΉ Ρ†ΠΈΡ‚ΠΎΡ„Π»ΡƒΠΎΠΌΠ΅Ρ‚Ρ€ΠΈΠΈ, количСство ΠΊΠ°Ρ‚Π΅Π»ΠΈΡ†ΠΈΠ΄ΠΈΠ½Π° LL-37, сСкрСторного ΠΈΠΌΠΌΡƒΠ½ΠΎΠ³Π»ΠΎΠ±ΡƒΠ»ΠΈΠ½Π° A (IgA) ΠΌΠ΅Ρ‚ΠΎΠ΄ΠΎΠΌ ΠΈΠΌΠΌΡƒΠ½ΠΎΡ„Π΅Ρ€ΠΌΠ΅Π½Ρ‚Π½ΠΎΠ³ΠΎ Π°Π½Π°Π»ΠΈΠ·Π°. ΠœΠ΅ΠΆΠ΄Ρƒ опрСдСляСмыми показатСлями рассчитан ΠΊΡ€ΠΈΡ‚Π΅Ρ€ΠΈΠΉ коррСляции Π‘ΠΏΠΈΡ€ΠΌΠ΅Π½Π°.Π Π΅Π·ΡƒΠ»ΡŒΡ‚Π°Ρ‚Ρ‹. Π£ Π»ΠΈΡ† с кариСсом ΠΈ Π΄Π΅Ρ„ΠΈΡ†ΠΈΡ‚ΠΎΠΌ Π²ΠΈΡ‚Π°ΠΌΠΈΠ½Π° D выявлСно сниТСниС Π·Π½Π°Ρ‡Π΅Π½ΠΈΠΉ Free Active TGF-b1, B7.2 (CD86), PD-1, Tim-3, sIgA, ΠΊΠ°Ρ‚Π΅Π»ΠΈΡ†ΠΈΠ΄ΠΈΠ½Π° LL-37 ΠΈ ΠΏΠΎΠ²Ρ‹ΡˆΠ΅Π½ΠΈΠ΅ уровня IGFBP-4 ΠΈ ICAM-1 Π² слюнС. ΠžΠ±Π½Π°Ρ€ΡƒΠΆΠ΅Π½ΠΎ Π½Π°Π»ΠΈΡ‡ΠΈΠ΅ прямых коррСляционных связСй ΠΌΠ΅ΠΆΠ΄Ρƒ количСством 25(OH)D3 Π² ΠΊΡ€ΠΎΠ²ΠΈ, с ΠΎΠ΄Π½ΠΎΠΉ стороны, ΠΈ значСниями Free Active TGF-b1, CTLA-4, Π’7.2 (CD86), сСкрСторного IgA, ΠΏΠ΅ΠΏΡ‚ΠΈΠ΄Π° LL-37 – с Π΄Ρ€ΡƒΠ³ΠΎΠΉ. Зафиксирована ΠΎΡ‚Ρ€ΠΈΡ†Π°Ρ‚Π΅Π»ΡŒΠ½Π°Ρ взаимосвязь ΠΌΠ΅ΠΆΠ΄Ρƒ Π²Π΅Π»ΠΈΡ‡ΠΈΠ½Π°ΠΌΠΈ 25(OH)D3 ΠΈ ICAM-1.Π—Π°ΠΊΠ»ΡŽΡ‡Π΅Π½ΠΈΠ΅. На Ρ„ΠΎΠ½Π΅ Π΄Π΅Ρ„ΠΈΡ†ΠΈΡ‚Π° Π²ΠΈΡ‚Π°ΠΌΠΈΠ½Π° D ΠΏΡ€ΠΈ мноТСствСнном кариСсС Π² Ρ€ΠΎΡ‚ΠΎΠ²ΠΎΠΉ Тидкости Ρ€Π΅Π³ΠΈΡΡ‚Ρ€ΠΈΡ€ΡƒΡŽΡ‚ΡΡ Π½ΠΈΠ·ΠΊΠΈΠ΅ ΠΊΠΎΠ½Ρ†Π΅Π½Ρ‚Ρ€Π°Ρ†ΠΈΠΈ Free Active TGF-b1, B7.2 (CD86), PD-1, Tim-3, сСкрСторного IgA, ΠΊΠ°Ρ‚Π΅Π»ΠΈΡ†ΠΈΠ΄ΠΈΠ½Π° LL-37 ΠΏΠΎ ΡΡ€Π°Π²Π½Π΅Π½ΠΈΡŽ с ΠΊΠΎΠ½Ρ‚Ρ€ΠΎΠ»Π΅ΠΌ, Π½ΠΎ ΡƒΠ²Π΅Π»ΠΈΡ‡Π΅Π½Ρ‹ значСния IGFBP-4 ΠΈ ICAM-1.

    Calculation of the total energy of SnO[2] fragment of structure using NWChem software

    No full text
    Основная Ρ†Π΅Π»ΡŒ Ρ‚Π΅ΠΎΡ€ΠΈΠΈ Ρ„ΡƒΠ½ΠΊΡ†ΠΈΠΎΠ½Π°Π»Π° плотности состоит Π² Ρ‚ΠΎΠΌ, Ρ‡Ρ‚ΠΎΠ±Ρ‹ Π·Π°ΠΌΠ΅Π½ΠΈΡ‚ΡŒ ΠΌΠ½ΠΎΠ³ΠΎΡΠ»Π΅ΠΊΡ‚Ρ€ΠΎΠ½Π½ΡƒΡŽ Π²ΠΎΠ»Π½ΠΎΠ²ΡƒΡŽ Ρ„ΡƒΠ½ΠΊΡ†ΠΈΡŽ Π½Π° Ρ„ΡƒΠ½ΠΊΡ†ΠΈΡŽ элСктронной плотности. Π­Ρ‚ΠΎ позволяСт Π·Π½Π°Ρ‡ΠΈΡ‚Π΅Π»ΡŒΠ½ΠΎ ΡƒΠΏΡ€ΠΎΡΡ‚ΠΈΡ‚ΡŒ Π·Π°Π΄Π°Ρ‡Ρƒ, Ρ‚Π°ΠΊ ΠΊΠ°ΠΊ многоэлСктронная волновая функция зависит ΠΎΡ‚ Π½Π΅ΡΠΊΠΎΠ»ΡŒΠΊΠΈΡ… ΠΏΠ΅Ρ€Π΅ΠΌΠ΅Π½Π½Ρ‹Ρ…, Π² Ρ‚ΠΎ врСмя ΠΊΠ°ΠΊ ΠΏΠ»ΠΎΡ‚Π½ΠΎΡΡ‚ΡŒ являСтся Ρ„ΡƒΠ½ΠΊΡ†ΠΈΠ΅ΠΉ Ρ‚ΠΎΠ»ΡŒΠΊΠΎ Ρ‚Ρ€Π΅Ρ… пространствСнных ΠΊΠΎΠΎΡ€Π΄ΠΈΠ½Π°Ρ‚. РасчСт ΠΏΠΎΠ»Π½ΠΎΠΉ энСргии систСмы, которая прСдставляСт собой Ρ‚Π²Π΅Ρ€Π΄ΠΎΠ΅ кристалличСскоС Ρ‚Π΅Π»ΠΎ - 49-Π°Ρ‚ΠΎΠΌΠ½Ρ‹ΠΉ кластСр SnO[2] Π±Ρ‹Π» сдСлан Π² ΠΏΡ€ΠΎΠ³Ρ€Π°ΠΌΠΌΠ½ΠΎΠΌ обСспСчСнии NWChem с использованиСм нСэмпиричСского ΠΌΠ΅Ρ‚ΠΎΠ΄Π° - Ρ‚Π΅ΠΎΡ€ΠΈΠΈ Ρ„ΡƒΠ½ΠΊΡ†ΠΈΠΎΠ½Π°Π»Π° плотности (Π”ΠŸΠ€)
    corecore