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Journal articles on the topic 'Ab initio'

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Published: 4 June 2021
Last updated: 7 July 2024

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1

Bak, Keld L., Aage E. Hansen, Kenneth Ruud, Trygve Helgaker, Jeppe Olsen, and Poul Jørgensen. "Ab initio." Theoretica Chimica Acta 90, no. 5 (1995): 441. http://dx.doi.org/10.1007/s002140050082.

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2

Hohl, D. "Ab initio." Theoretica Chimica Acta 91, no. 3 (1995): 237. http://dx.doi.org/10.1007/s002140050102.

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3

Solà, Miquel, José L. Andrés, Miquel Duran, Agustı Lledós, and Juan Bertrán. "Ab initio." Theoretica Chimica Acta 91, no. 5 (1995): 333. http://dx.doi.org/10.1007/s002140050107.

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4

Han, In-Suk, Chang Kon Kim, Hak Jin Jung, and Ikchoon Lee. "Ab Initio." Theoretica Chimica Acta 93, no. 4 (1996): 199. http://dx.doi.org/10.1007/s002140050147.

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5

Pliego Jr., Josefredo R., Stella M. Resende, and Wagner B. De Almeida. "Ab initio." Theoretica Chimica Acta 93, no. 6 (1996): 333. http://dx.doi.org/10.1007/s002140050157.

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6

Scerri, Eric R. "Just how ab initio is ab initio quantum chemistry?" Foundations of Chemistry 6, no. 1 (2004): 93–116. http://dx.doi.org/10.1023/b:foch.0000020998.31689.16.

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7

Tassopoulos, Ioannis A. "The Void Ab Initio Theory in Comparative Perspective: J Marshall, H Kelsen, and Beyond." ICL Journal 17, no. 3 (September 1, 2023): 213–32. http://dx.doi.org/10.1515/icl-2023-0034.

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Abstract The void ab initio theory is traditionally associated with the retroactive effect of the unconstitutionality of a statute, in diffused systems of judicial review; as opposed to the prospective effect of unconstitutionality, in Austria, the archetype of centralized judicial review. The paper argues that the void ab initio theory goes far beyond the time-factor of judicial review, having two complementary aspects: 1) The void ab initio theory is tied to a robust theory of negative liberty; and substantive criminal law is its privileged field of application. The void ab initio theory goes back to Marbury v Madison (1803). 2) The void ab initio theory was strongly criticized by Kelsen, whose criticism is accurate, when the theory is unduly extended to the unconstitutionality of laws curtailing positive rights of the welfare state, eg, salaries and pensions, as happened recently in Greece. The act which abolishes the unconstitutional statute retroactively, has ‘the character of a legislative act.’ Indeed, the void ab initio theory in the field of positive social rights encroaches on legislative competence. The paper cocludes that the void ab initio theory is a strong expression of the ethos of legality; The void ab initio is most adequate for (cases involving) legal sanctions, on legal grounds, over adjudicative facts.
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8

Hinchliffe, Alan, Beatrice Nikolaidi, and Humberto Soscún Machado. "Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene." Open Chemistry 3, no. 2 (June 1, 2005): 361–69. http://dx.doi.org/10.2478/bf02476002.

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AbstractWe report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes.
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9

Kilic, Bilal. "Self-Medication Among Ab Initio Pilots." Aerospace Medicine and Human Performance 92, no. 3 (March 1, 2021): 167–71. http://dx.doi.org/10.3357/amhp.5718.2021.

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INTRODUCTION: Pilots are more aware of drugs and self-medication in the internet age. However, they are unaware of the effects of self-medication, which may impede their cognitive and decision-making performance. The aim of this study was to determine the awareness levels of ab initio (student) pilots on self-medication and factors contributing to the prevalence of self-medication among them. To the best of the authors knowledge, this is the first study examining ab initio pilots knowledge on medication use and the causality of self-medication among them.METHODS: A 17-item questionnaire was developed and administered online to 500 students across 5 flight training organizations (FTO) in Turkey. The response rate was 97/500. For the descriptive analysis of the data, SPSS (the Statistical Package for the Social Sciences) was used.RESULTS: Based on the results, fear of medical disqualification and job loss is the most significant factor resulting in the prevalence of self-medication among ab initio pilots. Most of the ab initio pilots (88.7%, N 86) were aware of self-medication and its threat to flight safety. Furthermore, three factors influencing the level of awareness and knowledge of ab initio pilots on this subject were evaluated.DISCUSSION: All flight training organizations should educate ab initio pilots on the consequences of self-medication. Furthermore, ab initio pilots should be encouraged to consult an aeromedical examiner with any ailment before a flight.Kilic B. Self-medication among ab initio pilots. Aerosp Med Hum Perform. 2021; 92(3):167171.
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10

Schlegel, H. Bernhard. "Ab Initio Direct Dynamics." Accounts of Chemical Research 54, no. 20 (September 30, 2021): 3749–59. http://dx.doi.org/10.1021/acs.accounts.1c00390.

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11

Laasonen, K. "Ab Initio Molecular Dynamics." Materials Science Forum 155-156 (May 1994): 149–64. http://dx.doi.org/10.4028/www.scientific.net/msf.155-156.149.

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12

Türker, Lemi. "Monosilapseudocyclacenes—ab initio treatment." Journal of Molecular Structure: THEOCHEM 625, no. 1-3 (May 2003): 173–76. http://dx.doi.org/10.1016/s0166-1280(03)00016-2.

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13

Clementi, Enrico. "Ab initio computational chemistry." Journal of Physical Chemistry 89, no. 21 (October 1985): 4426–36. http://dx.doi.org/10.1021/j100267a007.

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14

Osguthorpe, D. "Ab initio protein folding." Current Opinion in Structural Biology 10, no. 2 (April 1, 2000): 146–52. http://dx.doi.org/10.1016/s0959-440x(00)00067-1.

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15

Pulizzi, Fabio. "From ab initio onwards." Nature Materials 9, no. 9 (September 2010): 694–95. http://dx.doi.org/10.1038/nmat2831.

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16

Laasonen, K., M. Sprik, M. Parrinello, and R. Car. "‘‘Ab initio’’ liquid water." Journal of Chemical Physics 99, no. 11 (December 1993): 9080–89. http://dx.doi.org/10.1063/1.465574.

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17

Lewars, Errol. "Benzooxirene. Ab initio calculations." Journal of Molecular Structure: THEOCHEM 360, no. 1-3 (January 1996): 67–80. http://dx.doi.org/10.1016/0166-1280(95)04361-6.

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18

Roters, Franz. "Editorial Steel ab initio." steel research international 82, no. 2 (January 20, 2011): 85. http://dx.doi.org/10.1002/srin.201000299.

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19

Kim, Ja-Hong, and O.-Hyung Kwon. "Ab initio Calculation for Photochemistry of Psoralens." Journal of the Korean Chemical Society 53, no. 3 (June 20, 2009): 244–56. http://dx.doi.org/10.5012/jkcs.2009.53.3.244.

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20

Kim, Youngman, Ik Jae Shin, Pieter Maris, James P. Vary, Christian Forssén, and Jimmy Rotureau. "Ab initio no core full configuration approach for light nuclei." International Journal of Modern Physics E 23, no. 07 (July 2014): 1461004. http://dx.doi.org/10.1142/s0218301314610047.

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Comprehensive understanding of the structure and reactions of light nuclei poses theoretical and computational challenges. Still, a number of ab initio approaches have been developed to calculate the properties of atomic nuclei using fundamental interactions among nucleons. Among them, we work with the ab initio no core full configuration (NCFC) method and ab initio no core Gamow Shell Model (GSM). We first review these approaches and present some recent results.
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21

Kim, Yeong-Cheol, and Hwa-Il Seo. "Ab-initio calculation on Co substitution into NiSi." Korean Journal of Materials Research 17, no. 7 (July 27, 2007): 358–60. http://dx.doi.org/10.3740/mrsk.2007.17.7.358.

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22

Verkhovykh, A. V., K. Yu Okishev, A. A. Mirzoev, and D. A. Mirzaev. "AB INITIO MODELLING OF THE FERRITE/CEMENTITE INTERFACE." Bulletin of the South Ural State University Series ‘Metallurgy’ 17, no. 01 (2017): 35–43. http://dx.doi.org/10.14529/met170104.

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23

Kiiamov, Airat, Vladimir Tsurkan, Dorina Croitori, Hans-Albrecht Krug von Nidda, Zakir Seidov, Hans-Christian Wille, Ilya Sergueev, Olaf Leupold, Dmitrii Tayurskii, and Lenar Tagirov. "Application of Nuclear Inelastic Scattering Spectroscopy to the Frequency Scale Calibration of Ab Initio Calculated Phonon Density of States of Quasi-One-Dimensional Ternary Iron Chalcogenide RbFeSe2." Applied Sciences 10, no. 20 (October 16, 2020): 7212. http://dx.doi.org/10.3390/app10207212.

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This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenides. NIS measurements are carried out on the quasi-one-dimensional ternary chalcogenide RbFeSe2 to obtain the partial PDOS of the iron atoms in the compound. We compare the experimental PDOS with our previous results on vibrational properties of RbFeSe2 obtained with density functional theory (DFT) ab initio calculations, conventional Mössbauer, and infra-red spectroscopies. The experimental PDOS measured by NIS is collated with the ab initio calculated one. The frequency correction factor for the ab initio results is determined as 1.077, in good agreement with value of 1.08 obtained previously from the temperature dependence of the Lamb–Mössbauer factor of the iron atoms in RbFeSe2. We conclude that nuclear inelastic scattering and temperature dependence of the Lamb–Mössbauer factor in conventional Mössbauer spectroscopy can be equally applied for evaluation of the frequency correction factor for ab initio calculated phonon density of iron of ternary chalcogenides.
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24

Uesugi, Tokuteru, and Kenji Higashi. "Materials Design for High-Strength Mg-Based Alloys by Understanding from Ab Initio Calculation." Materials Science Forum 488-489 (July 2005): 131–34. http://dx.doi.org/10.4028/www.scientific.net/msf.488-489.131.

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The applications of ab initio calculations for deformation mechanisms of Mg-based alloys are discussed. First, Peierls stress of pure magnesium is calculated from generalized stacking fault (GSF) energies obtained by ab initio calculations. Second, materials design is applied to develop new Mg-based alloys exhibiting high strength. The atomic size factors of some Mg-based solid solutions are calculated by ab initio calculations as a first step of searching most effective solute element for the solid-solution strengthening.
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25

Jumabaev, A. "RAMAN SPECTRA AND ab-initio CALCULATION ANALYSIS OF INTERMOLECULAR INTERACTIONS IN ETHYLACETATE." 2016-yil, 1-son (95) ANIQ VA TABIIY FANLAR SERIYASI 1, no. 95 (August 15, 2023): 1–12. http://dx.doi.org/10.59251/2181-1296.2023.v3.139.1.2085.

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Abstract. In this work the C=O vibrational band of ethylacetate was studied using Raman scattering spectra and ab-initio calculations. The obtained experiment and ab-initio calculations show that the band corresponding to the C=O stretching vibration of ethylacetate is complex and consists of several bands. ab-initio calculations were performed in the B3LYP 6-311++G (d,p) basis set, and electro-optical parameters, molecular electrostatic potential (MEP) surface, charge distribution and bond lengths of monomers and dimers of ethylacetate were determined.
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26

Được, Nguyễn Thành, Trần Dương, and Phạm Văn Tất. "TÍNH TOÁN HỆ SỐ VIRIAL VÀ ÁP SUẤT HƠI CỦA HỆ CO-CO TỪ CÁC TÍNH TOÁN LƯỢNG TỬ AB INITIO." Hue University Journal of Science: Natural Science 128, no. 1A (March 14, 2019): 13–25. http://dx.doi.org/10.26459/hueuni-jns.v128i1a.5055.

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Bài báo này phát triển hàm thế tương tác phân tử ab initio 5 vị trí của hệ CO-CO từ các tính toán hóa học lượng tử ở mức lí thuyết CCSD(T) cùng các bộ hàm tương quan aug-cc-pVQZ. Hàm thế cặp ab initio 5 vị trí được phát triển ở đây dựa trên cơ sở hàm thế của hàm Morse. Các hệ số của hàm thế cặp ab initio của hệ CO-CO được xác định bằng cách kết hợp giải thuật tiến hóa vi phân và thuật toán Levenberg–Marquardt. Hàm thế cặp ab initio 5 vị trí phát triển ở đây được sử dụng để xác định hệ số virial bậc hai của hệ CO-CO được xác định bằng phương pháp tích phân 4 chiều. Các hệ số virial của hệ CO-CO được tính toán từ hàm thế ab initio 5 vị trí phù hợp tốt với thực nghiệm. Ngoài ra các tính toán ab initio CCSD(T)/aug-cc-pVQZ cũng được kết hợp với phương pháp tính toán COSMO để tính bề mặt điện tích bao quanh phân tử để từ đó xác định tính chất hóa lý như áp suất hơi và áp suất hơi tới hạn của hệ chất lỏng CO. Kết quả nhận được cho thấy sự khác biệt giữa các tính toán từ lý thuyết ở công trình này so với thực nghiệm là không có ý nghĩa
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27

Caprio, M. A., P. Maris, J. P. Vary, and R. Smith. "Collective rotation from ab initio theory." International Journal of Modern Physics E 24, no. 09 (September 2015): 1541002. http://dx.doi.org/10.1142/s0218301315410025.

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Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments and electromagnetic transitions. In this review, NCCI calculations of 7–9 Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction.
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28

Valiev, R. R., G. V. Baryshnikov, V. N. Cherepanov, and D. Sundholm. "Ab initio calculation of phosphosrecence of hetero[8]circulenes." Izvestiya vysshikh uchebnykh zavedenii. Fizika 62, no. 3 (March 2019): 21–25. http://dx.doi.org/10.17223/00213411/62/3/21.

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29

NAVRÁTIL, PETR. "AB INITIO NUCLEAR STRUCTURE AND NUCLEAR REACTIONS IN LIGHT NUCLEI." International Journal of Modern Physics E 14, no. 01 (February 2005): 85–93. http://dx.doi.org/10.1142/s0218301305002801.

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There has been significant progress in the ab initio approaches to the structure of light nuclei. One such method is the ab initio no-core shell model (NCSM). Starting from the realistic two- and three-nucleon interactions, this method can predict the low-lying levels in p-shell nuclei. It is a challenging task to extend the ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications.
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30

Patil, Amol Baliram, and Bhalchandra Mahadeo Bhanage. "Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective." Physical Chemistry Chemical Physics 18, no. 37 (2016): 26020–25. http://dx.doi.org/10.1039/c6cp04220a.

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Modern ab initio valence bond theory calculations of representative primary and tertiary ammonium protic ionic liquids indicate that modern ab initio valence bond theory can be employed to assess the acidity and ionicity of protic ionic liquids a priori.
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31

Frøberg, Torben, Helge Johansen, Joan Nielsen, Carsten Christophersen, Ryszard Gawinecki, Günter Häfelinger, Muhammed Nour Homsi, et al. "Ab Initio Calculations of Oxosulfatovanadates." Acta Chemica Scandinavica 50 (1996): 961–66. http://dx.doi.org/10.3891/acta.chem.scand.50-0961.

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32

Elguero, José, Rosa María Claramunt, and Ibon Alkorta. "Fluoropyrazoles: An Ab initio Study." HETEROCYCLES 51, no. 2 (1999): 355. http://dx.doi.org/10.3987/com-98-8381.

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33

Graziano, Gabriella. "Deep learning chemistry ab initio." Nature Reviews Chemistry 4, no. 11 (September 29, 2020): 564. http://dx.doi.org/10.1038/s41570-020-00230-9.

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34

Senekowitsch, J., S. V. ONeil, Hans-J. Werner, and P. J. Knowles. "Ab initio characterization of NF2+." Journal of Physics B: Atomic, Molecular and Optical Physics 24, no. 7 (April 14, 1991): 1529–38. http://dx.doi.org/10.1088/0953-4075/24/7/008.

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35

Williams, D. E. "Ab initio molecular packing analysis." Acta Crystallographica Section A Foundations of Crystallography 52, no. 2 (March 1, 1996): 326–28. http://dx.doi.org/10.1107/s0108767395016679.

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36

Scuseria, G. E. "Ab Initio Calculations of Fullerenes." Science 271, no. 5251 (February 16, 1996): 942–45. http://dx.doi.org/10.1126/science.271.5251.942.

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37

Elhatisari, Serdar, Dean Lee, Gautam Rupak, Evgeny Epelbaum, Hermann Krebs, Timo A. Lähde, Thomas Luu, and Ulf-G. Meißner. "Ab initio alpha–alpha scattering." Nature 528, no. 7580 (December 2015): 111–14. http://dx.doi.org/10.1038/nature16067.

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38

Yeates, T. O., and K. Y. J. Zhang. "Ambiguities in Ab Initio Phasing." Science 259, no. 5102 (March 19, 1993): 1771–72. http://dx.doi.org/10.1126/science.259.5102.1771.

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39

McEachern, R. J., J. A. Weil, and P. G. Mezey. "Ab initio calculations on tetramethoxymethane." Canadian Journal of Chemistry 66, no. 8 (August 1, 1988): 2041–44. http://dx.doi.org/10.1139/v88-328.

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Minimal basis set ab initio SCF-MO calculations were performed on the 21-atom system of tetramethoxymethane (tetramethyl orthocarbonate). The geometric configuration of this model was optimized in two conformations, one having quasi-S4 symmetry and the other D2d symmetry. The S4 conformation was found to be 8 kJ mol−1 lower in energy than the D2d conformation, at the STO-3G level. The calculated energy difference is consistent with the recently measured geometric configuration of crystalline tetrabenzyl orthocarbonate. The calculated values of the bond lengths and angles were compared to the results of an electron diffraction study of the methyl species, and agree well with experiment. The theoretical electric dipole moment was calculated to be 0.01 D.
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40

Ishii, Keisaku, Tetsuya Taketsugu, and Koichi Yamashita. "Ab initio study of KN." Journal of Chemical Physics 127, no. 19 (November 21, 2007): 194307. http://dx.doi.org/10.1063/1.2794035.

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41

Paduani, C. "Ab initio characterization of -MnAs." Solid State Communications 150, no. 47-48 (December 2010): 2294–98. http://dx.doi.org/10.1016/j.ssc.2010.10.021.

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42

Bock, C. W., M. Trachtman, Paul D. Maker, Hiromi Niki, and Gilbert J. Mains. "Ab initio study of silyldiborane." Journal of Physical Chemistry 90, no. 22 (October 1986): 5669–71. http://dx.doi.org/10.1021/j100280a039.

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43

Boguslawski, Katharina, Konrad H. Marti, Örs Legeza, and Markus Reiher. "Accurate ab Initio Spin Densities." Journal of Chemical Theory and Computation 8, no. 6 (May 29, 2012): 1970–82. http://dx.doi.org/10.1021/ct300211j.

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44

Demaison, J., A. Bouddou, and L. Margulès. "Longueurs de liaisons ab initio." Journal de Chimie Physique et de Physico-Chimie Biologique 95, no. 8 (September 1998): 1804–17. http://dx.doi.org/10.1051/jcp:1998341.

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45

Lesar, Antonija, Saša Prebil, and Milan Hodošček. "Ab Initio Characterization of ClNO3Isomers." Journal of Physical Chemistry A 107, no. 43 (October 2003): 9168–74. http://dx.doi.org/10.1021/jp030192v.

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46

Fishtik, Ilie, and Ravindra Datta. "Group Additivity vs Ab Initio." Journal of Physical Chemistry A 107, no. 34 (August 2003): 6698–707. http://dx.doi.org/10.1021/jp035080i.

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47

Marchesini, S. "Ab Initio Undersampled Phase Retrieval." Microscopy and Microanalysis 15, S2 (July 2009): 742–43. http://dx.doi.org/10.1017/s1431927609099620.

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48

Hardin, Corey, Taras V. Pogorelov, and Zaida Luthey-Schulten. "Ab initio protein structure prediction." Current Opinion in Structural Biology 12, no. 2 (April 2002): 176–81. http://dx.doi.org/10.1016/s0959-440x(02)00306-8.

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49

Wyatt, Robert E., Christophe Iung, and Claude Leforestier. "Toward ab Initio Intramolecular Dynamics." Accounts of Chemical Research 28, no. 10 (October 1995): 423–29. http://dx.doi.org/10.1021/ar00058a004.

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50

Murrell, J. N. "Ab initio molecular orbital theory." Journal of Organometallic Chemistry 309, no. 3 (August 1986): C72—C73. http://dx.doi.org/10.1016/s0022-328x(00)99651-7.

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