يعرض 1 - 20 نتائج من 15,409 نتيجة بحث عن '"ab-initio calculations"', وقت الاستعلام: 0.45s تنقيح النتائج
  1. 1
    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


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  2. 2
    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


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  3. 3
    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


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  4. 4
    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


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  5. 5
    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


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  6. 6
    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


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  7. 7
    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


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  8. 8
    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


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  9. 9
    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


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  10. 10
    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


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  11. 11
    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


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  12. 12
    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


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  13. 13
    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


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  14. 14
    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


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  15. 15
    Academic Journal
    Dimeric vs bidimeric cells for molecular quantum cellular automata composed of oxidized norbornadiene and its polycyclic derivatives.

    المؤلفون: Palii, Andrew1 (AUTHOR) andrew.palii@uv.es, Belonovich, Valeria1,2 (AUTHOR), Aldoshin, Sergey1 (AUTHOR), Tsukerblat, Boris3 (AUTHOR) tsuker@bgu.ac.il

    المصدر: Journal of Chemical Physics. 6/14/2024, Vol. 160 Issue 22, p1-8. 8p.

    مصطلحات موضوعية: *CELLULAR automata, *AB-initio calculations, *SEMICONDUCTOR quantum dots, *QUANTUM dots, *ELECTRIC fields


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  16. 16
    Academic Journal
    A high-level ab initio study of the photodissociation of acetaldehyde.

    المؤلفون: Jaddi, A.1,2 (AUTHOR), Marakchi, K.1 (AUTHOR), Zanchet, A.2 (AUTHOR), García-Vela, A.2 (AUTHOR) garciavela@iff.csic.es

    المصدر: Journal of Chemical Physics. 6/14/2024, Vol. 160 Issue 22, p1-10. 10p.

    مصطلحات موضوعية: *ACETALDEHYDE, *AB-initio calculations, *IONIZATION energy, *CHEMICAL bond lengths, *EXCITED states


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  17. 17
    Academic Journal
    Ethane under pressure revisited using x-ray diffraction, Raman spectroscopy, infrared absorption, and ab initio calculations up to 150 GPa.

    المؤلفون: Toraille, Loïc1,2 (AUTHOR) loic.toraille@cea.fr, Weck, Gunnar1,2 (AUTHOR), Geneste, Grégory1,2 (AUTHOR), Pépin, Charles1,2 (AUTHOR), Garbarino, Gaston3 (AUTHOR), Loubeyre, Paul1,2 (AUTHOR)

    المصدر: Journal of Chemical Physics. 6/7/2024, Vol. 160 Issue 21, p1-12. 12p.

    مصطلحات موضوعية: *AB-initio calculations, *RAMAN spectroscopy, *X-ray diffraction, *INFRARED absorption, *PHASE transitions, *INFRARED spectroscopy


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  18. 18
    Academic Journal
    Predictions of thorium super nitrides and superconductivity under pressure: Ab initio calculations.

    المؤلفون: Sahoo, B. D.1 (AUTHOR) bdsahoo@barc.gov.in, Joshi, K. D.1,2 (AUTHOR)

    المصدر: Journal of Applied Physics. 4/28/2024, Vol. 135 Issue 16, p1-16. 16p.

    مصطلحات موضوعية: *AB-initio calculations, *NITRIDES, *SUPERCONDUCTIVITY, *ELECTRON-phonon interactions, *PHASE diagrams, *THORIUM


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  19. 19
    Academic Journal
    Charge-mediated electric control of the perpendicular magnetic anisotropy in Fe–Ga/PMN-PT composite multiferroic.

    المؤلفون: Tortarolo, M., Goijman, D., Barral, M. A., Di Napoli, S., Pérez Martínez, A. A., Ramírez, G., Sarmiento Chavez, A., Gómez, J., Zakharova, A., Bayram, S. E., Stramaglia, F., Vaz, C. A. F., Milano, J., Piamonteze, C.

    المصدر: Journal of Applied Physics; 1/7/2025, Vol. 137 Issue 1, p1-6, 6p

    مصطلحات موضوعية: PERPENDICULAR magnetic anisotropy, MAGNETIC circular dichroism, AB-initio calculations, FERROMAGNETIC resonance, MAGNETIC control


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  20. 20
    Academic Journal
    R3c to P4bm phase transition assisted small to large polaron crossover in sodium bismuth titanate-based ferroelectrics.

    المؤلفون: Samantaray, Koyal Suman, Sasmal, Dilip, P., Maneesha, Sen, Somaditya

    المصدر: Journal of Applied Physics; 12/14/2024, Vol. 136 Issue 22, p1-12, 12p

    مصطلحات موضوعية: PHASE transitions, OXYGEN vacancy, AB-initio calculations, CONDUCTION bands, POLARONS, BISMUTH


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