يعرض 1 - 20 نتائج من 247,971 نتيجة بحث عن '"ab"', وقت الاستعلام: 0.63s تنقيح النتائج
  1. 1
    Academic Journal
    Highly accurate real-space electron densities with neural networks.

    المؤلفون: Cheng, Lixue1 (AUTHOR) franknoe@microsoft.com, Szabó, P. Bernát1,2 (AUTHOR), Schätzle, Zeno1,2 (AUTHOR), Kooi, Derk P.3 (AUTHOR), Köhler, Jonas3 (AUTHOR), Giesbertz, Klaas J. H.3 (AUTHOR), Noé, Frank1,2 (AUTHOR), Hermann, Jan1 (AUTHOR), Gori-Giorgi, Paola3 (AUTHOR), Foster, Adam4 (AUTHOR)

    المصدر: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-12. 12p.

    مصطلحات موضوعية: *AB initio quantum chemistry methods, *ELECTRON density, *DIPOLE moments, *QUANTUM chemistry, *DEEP learning


    أضف إلى المفضلة
  2. 2
    Academic Journal
    Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy.

    المؤلفون: Gregorovič, Alan1 (AUTHOR) alan.gregorovic@ijs.si

    المصدر: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-17. 17p.

    مصطلحات موضوعية: *AB-initio calculations, *MOLECULAR crystals, *DENSITY functional theory, *QUADRUPOLE moments, *ELECTRIC fields


    أضف إلى المفضلة
  3. 3
    Academic Journal
    A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids.

    المؤلفون: Berlaga, Alex1 (AUTHOR), Torkelson, Kaylyn2 (AUTHOR), Seal, Aniruddha1 (AUTHOR), Pfaendtner, Jim3 (AUTHOR) pfaendtner@ncsu.edu, Ferguson, Andrew L.1,4 (AUTHOR) andrewferguson@uchicago.edu

    المصدر: Journal of Chemical Physics. 12/28/2024, Vol. 161 Issue 24, p1-18. 18p.

    مصطلحات موضوعية: *AB-initio calculations, *METHYL groups, *BIOMIMICRY, *AMINO acids, *POLYMERS


    أضف إلى المفضلة
  4. 4
    Academic Journal
    Nature of the carrier dynamics and contrast formation on the photoactive material surfaces: Insight from ultrafast imaging to DFT calculations.

    المؤلفون: Nematulloev, Sarvarkhodzha1 (AUTHOR), Nughays, Razan O.1 (AUTHOR), Nematulloev, Saidkhodzha2 (AUTHOR), Thomas, Simil1 (AUTHOR), Naphade, Dipti R.3 (AUTHOR), Anthopoulos, Thomas3 (AUTHOR), Bakr, Osman M.2 (AUTHOR), Alshareef, Husam N.4 (AUTHOR), Mohammed, Omar F.1,2 (AUTHOR) omar.abdelsaboor@kaust.edu.sa

    المصدر: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-9. 9p.

    مصطلحات موضوعية: *SURFACES (Technology), *AB-initio calculations, *SURFACE dynamics, *OPACITY (Optics), *OPTOELECTRONIC devices


    أضف إلى المفضلة
  5. 5
    Academic Journal
    Systematic ab initio calculation of spectroscopic constants for A-reduced rotational effective Hamiltonians of asymmetric top molecules using normal ordering of cylindrical angular momentum operators.

    المؤلفون: Krasnoshchekov, Sergey V.1 (AUTHOR) sergeyk@phys.chem.msu.ru, Efremov, Ilya M.1,2 (AUTHOR), Polyakov, Igor V.1 (AUTHOR), Millionshchikov, Dmitry V.3,4,5 (AUTHOR)

    المصدر: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-30. 30p.

    مصطلحات موضوعية: *ANGULAR momentum (Mechanics), *AB-initio calculations, *UNITARY operators, *UNITARY transformations, *OPERATOR theory


    أضف إلى المفضلة
  6. 6
    Academic Journal
    Comparison of intermediate-range order in GeO2 glass: Molecular dynamics using machine-learning interatomic potential vs reverse Monte Carlo fitting to experimental data.

    المؤلفون: Matsutani, Kenta1 (AUTHOR), Kasamatsu, Shusuke2 (AUTHOR) kasamatsu@sci.kj.yamagata-u.ac.jp, Usuki, Takeshi2 (AUTHOR)

    المصدر: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-10. 10p.

    مصطلحات موضوعية: *AB-initio calculations, *MOLECULAR dynamics, *MACHINE learning, *NEUTRON diffraction, *THREE-dimensional modeling


    أضف إلى المفضلة
  7. 7
    Academic Journal
    Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system.

    المؤلفون: Molnár, Balázs J.1 (AUTHOR), Dékány, Attila Á.1 (AUTHOR), Czakó, Gábor1 (AUTHOR) gczako@chem.u-szeged.hu

    المصدر: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-12. 12p.

    مصطلحات موضوعية: *POTENTIAL energy surfaces, *AB-initio calculations, *GAS phase reactions, *ENERGY development, *ELECTRONIC structure


    أضف إلى المفضلة
  8. 8
    Academic Journal
    Ab initio calculations of molecular double Auger decay rates.

    المؤلفون: Kolorenč, Přemysl1 (AUTHOR) premysl.kolorenc@matfyz.cuni.cz

    المصدر: Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-11. 11p.

    مصطلحات موضوعية: *AB-initio calculations, *ELECTRONIC excitation, *PERTURBATION theory, *BRANCHING ratios, *WAVE functions


    أضف إلى المفضلة
  9. 9
    Academic Journal
    Anion photoelectron spectroscopy and chemical bonding of ThS2− and ThSO−.

    المؤلفون: Marshall, Mary1 (AUTHOR), Zhu, Zhaoguo1 (AUTHOR), Nguyen, Truong-Son2 (AUTHOR), Tufekci, Burak A.1 (AUTHOR), Foreman, Kathryn1 (AUTHOR), Peterson, Kirk A.2 (AUTHOR) kipeters@wsu.edu, Bowen, Kit H.1 (AUTHOR) kbowen@jhu.edu

    المصدر: Journal of Chemical Physics. 10/14/2024, Vol. 161 Issue 14, p1-9. 9p.

    مصطلحات موضوعية: *ELECTRON affinity, *AB-initio calculations, *ND-YAG lasers, *HEAT of formation, *CHEMICAL bonds, *PHOTOELECTRON spectra


    أضف إلى المفضلة
  10. 10
    Academic Journal
    An ab initio approach to the Hugoniot.

    المؤلفون: Wilkins, Jacob S.1,2 (AUTHOR), Probert, Matt I. J.1 (AUTHOR) matt.probert@york.ac.uk

    المصدر: Journal of Chemical Physics. 10/14/2024, Vol. 161 Issue 14, p1-13. 13p.

    مصطلحات موضوعية: *AB-initio calculations, *DENSITY functional theory, *EQUATIONS of state, *MOLECULAR dynamics, *PHYSICS


    أضف إلى المفضلة
  11. 11
    Academic Journal
    Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation.

    المؤلفون: Rani, Vadala Jhansi1 (AUTHOR), Kanakati, Arun Kumar1 (AUTHOR), Mahapatra, S.1 (AUTHOR) susanta.mahapatra@uohyd.ac.in

    المصدر: Journal of Chemical Physics. 9/7/2024, Vol. 161 Issue 9, p1-19. 19p.

    مصطلحات موضوعية: *AB initio quantum chemistry methods, *ATOMIC structure, *ELECTRONIC density of states, *TIME-dependent Schrodinger equations, *PHOTOELECTRON spectra


    أضف إلى المفضلة
  12. 12
    Global Energy Snapshot.

    المصدر: Global Energy Industry Snapshot. 1/29/2025, p1-20. 20p.

    مصطلحات موضوعية: *ENGINEERING design, *WIND power plants, *ENERGY industries, *RENEWABLE energy industry

    الشركة/الكيان: AFRY AB


    أضف إلى المفضلة
  13. 13
    NCC AB. SWOT Analysis.

    المصدر: NCC AB SWOT Analysis. 12/6/2024, p1-7. 7p.

    مصطلحات موضوعية: *CONSTRUCTION industry, *SWOT analysis

    مصطلحات جغرافية: SOLNA (Sweden)

    الشركة/الكيان: NCC AB


    أضف إلى المفضلة
  14. 14
    MarketLine Company Profile: SSAB AB.

    المصدر: SSAB AB MarketLine Company Profile. 12/6/2024, p1-39. 39p.

    مصطلحات موضوعية: *STEEL industry

    مصطلحات جغرافية: SWEDEN

    الشركة/الكيان: SVENSKT Stal AB


    أضف إلى المفضلة
  15. 15
    MarketLine Company Profile: NCC AB.

    المصدر: NCC AB MarketLine Company Profile. 12/6/2024, p1-78. 78p.

    مصطلحات موضوعية: *ENGINEERING services

    مصطلحات جغرافية: SWEDEN

    الشركة/الكيان: NCC AB


    أضف إلى المفضلة
  16. 16
    Academic Journal
    Open-cage metallo-azafullerenes as efficient single-atom catalysts toward oxygen reduction reaction.

    المؤلفون: Gao, Haiyang1 (AUTHOR), Cai, Hairui1 (AUTHOR) caihairui@xjtu.edu.cn, Yang, Gege1 (AUTHOR) taoyang1@xjtu.edu.cn, Zhao, Jian2 (AUTHOR), Li, Xuning2 (AUTHOR), Yang, Shengchun1 (AUTHOR), Yang, Tao1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 8/21/2024, Vol. 161 Issue 7, p1-9. 9p.

    مصطلحات موضوعية: *ORBITAL interaction, *AB-initio calculations, *DENSITY functional theory, *ELECTROCHEMICAL apparatus, *OXYGEN reduction


    أضف إلى المفضلة
  17. 17
    Academic Journal
    A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations.

    المؤلفون: Jiang, Yanrong1 (AUTHOR) yrjiang2017@163.com, Cao, Wenjin2 (AUTHOR), Hu, Zhubin3 (AUTHOR), Yue, Zhongyao1 (AUTHOR), Bai, Chunyuan1 (AUTHOR), Li, Ruxin1 (AUTHOR) lirx@shanghaitech.edu.cn, Liu, Zhi1 (AUTHOR) liuzhi@shanghaitech.edu.cn, Wang, Xue-Bin2 (AUTHOR) xuebin.wang@pnnl.gov, Peng, Peng1 (AUTHOR) pengpeng@shanghaitech.edu.cn

    المصدر: Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-8. 8p.

    مصطلحات موضوعية: *AB-initio calculations, *PHOTOELECTRON spectroscopy, *PROTON affinity, *ABSORPTION spectra, *EXCITED states


    أضف إلى المفضلة
  18. 18
    Academic Journal
    Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations.

    المؤلفون: Binosi, Daniele1 (AUTHOR) binosi@ectstar.eu, Garberoglio, Giovanni1 (AUTHOR) garberoglio@ectstar.eu, Harvey, Allan H.2 (AUTHOR) allan.harvey@nist.gov

    المصدر: Journal of Chemical Physics. 6/28/2024, Vol. 160 Issue 24, p1-16. 16p.

    مصطلحات موضوعية: *VIRIAL coefficients, *AB-initio calculations, *ISOTOPOLOGUES, *HELIUM, *FEYNMAN integrals, *LOW temperatures, *DENSITY


    أضف إلى المفضلة
  19. 19
    Academic Journal
    Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations.

    المؤلفون: Genoni, Alessandro1 (AUTHOR) alessandro.genoni@univ-lorraine.fr, Martín Pendás, Ángel2 (AUTHOR)

    المصدر: Journal of Chemical Physics. 6/21/2024, Vol. 160 Issue 23, p1-18. 18p.

    مصطلحات موضوعية: *WAVE functions, *AB-initio calculations, *DENSITY functional theory, *QUANTUM mechanics, *DENSITY functionals, *DENSITY, *X-ray powder diffraction


    أضف إلى المفضلة
  20. 20
    Academic Journal
    Calibration and validation of the foundation for a multiphase strength model for tin.

    المؤلفون: Nguyen, Thao1 (AUTHOR), Burakovsky, Leonid1 (AUTHOR), Fensin, Saryu J.1 (AUTHOR) saryuj@lanl.gov, Luscher, Darby J.1 (AUTHOR) djl@lanl.gov, Prime, Michael B.1 (AUTHOR) prime@lanl.gov, Cady, Carl1 (AUTHOR), Gray III, George T.1 (AUTHOR), Jones, David R.1 (AUTHOR), Martinez, Daniel T.1 (AUTHOR), Rowland, Richard L.1 (AUTHOR), Sjue, Sky1 (AUTHOR), Sturtevant, Blake T.1 (AUTHOR), Valdez, James A.1 (AUTHOR)

    المصدر: Journal of Applied Physics. 6/14/2024, Vol. 135 Issue 22, p1-19. 19p.

    مصطلحات موضوعية: *LATENT heat of fusion, *AB-initio calculations, *MATERIAL plasticity, *STRAINS & stresses (Mechanics), *MODULUS of rigidity


    أضف إلى المفضلة
أدوات البحث: أحصل على تغذية RSS – أرسل هذا البحث بالبريد الإلكتروني – حفظ البحث – جدول التنبيهات: لا شيء