Статті в журналах з теми "Quantum Chemical Computation"
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Huggins, William J., Bryan A. O’Gorman, Nicholas C. Rubin, David R. Reichman, Ryan Babbush, and Joonho Lee. "Unbiasing fermionic quantum Monte Carlo with a quantum computer." Nature 603, no. 7901 (March 16, 2022): 416–20. http://dx.doi.org/10.1038/s41586-021-04351-z.
Повний текст джерелаSarotti, Ariel M. "Quantum chemical computation and machine learning in NMR." Magnetic Resonance in Chemistry 58, no. 6 (April 6, 2020): 477. http://dx.doi.org/10.1002/mrc.5016.
Повний текст джерелаCLARK, JOHN W., DENNIS G. LUCARELLI, and TZYH-JONG TARN. "CONTROL OF QUANTUM SYSTEMS." International Journal of Modern Physics B 17, no. 28 (November 10, 2003): 5397–411. http://dx.doi.org/10.1142/s021797920302051x.
Повний текст джерелаGaita-Ariño, A., F. Luis, S. Hill, and E. Coronado. "Molecular spins for quantum computation." Nature Chemistry 11, no. 4 (March 22, 2019): 301–9. http://dx.doi.org/10.1038/s41557-019-0232-y.
Повний текст джерелаLi, Junxu, and Sabre Kais. "Entanglement classifier in chemical reactions." Science Advances 5, no. 8 (August 2019): eaax5283. http://dx.doi.org/10.1126/sciadv.aax5283.
Повний текст джерелаKirby, William M., Andrew Tranter, and Peter J. Love. "Contextual Subspace Variational Quantum Eigensolver." Quantum 5 (May 14, 2021): 456. http://dx.doi.org/10.22331/q-2021-05-14-456.
Повний текст джерелаLisnchenko, M. O., and S. I. Protasov. "Protein folding quantum circuit quantum circuit for bio material modelling compression." Izvestiya Vysshikh Uchebnykh Zavedenii. Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering 25, no. 4 (January 10, 2023): 305–11. http://dx.doi.org/10.17073/1609-3577-2022-4-305-311.
Повний текст джерелаLloyd, Austin, Helen Moylan, and Joseph McDouall. "Modelling the Effect of Zero-Field Splitting on the 1H, 13C and 29Si Chemical Shifts of Lanthanide and Actinide Compounds." Magnetochemistry 5, no. 1 (January 11, 2019): 3. http://dx.doi.org/10.3390/magnetochemistry5010003.
Повний текст джерелаAlkan, Fahri, and C. Dybowski. "Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method." Physical Chemistry Chemical Physics 17, no. 38 (2015): 25014–26. http://dx.doi.org/10.1039/c5cp03348a.
Повний текст джерелаGenoni, Alessandro. "On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography." Acta Crystallographica Section A Foundations and Advances 76, no. 2 (February 11, 2020): 172–79. http://dx.doi.org/10.1107/s205327332000042x.
Повний текст джерелаMejía-López, J., Ana Mejía-López, and J. Mazo-Zuluaga. "Uniaxial magnetic anisotropy energy of bimetallic Co–Ni clusters from a first-principles perspective." Physical Chemistry Chemical Physics 20, no. 24 (2018): 16528–39. http://dx.doi.org/10.1039/c8cp01372a.
Повний текст джерелаTu, Chunyun, Weijiang Huang, Sheng Liang, Kui Wang, Qin Tian, and Wei Yan. "Combining machine learning and quantum chemical calculations for high-throughput virtual screening of thermally activated delayed fluorescence molecular materials: the impact of selection strategy and structural mutations." RSC Advances 12, no. 48 (2022): 30962–75. http://dx.doi.org/10.1039/d2ra05643g.
Повний текст джерелаZhang, Ming, Wen Chao Huang, Yan Qin, and Zhi Xiong Huang. "Quantum Chemical Calculation of Propylene Oxide Ring-Opening Esterification." Advanced Materials Research 150-151 (October 2010): 1254–57. http://dx.doi.org/10.4028/www.scientific.net/amr.150-151.1254.
Повний текст джерелаChhatwal, Megha, Anup Kumar, Rinkoo D. Gupta, and Satish K. Awasthi. "A pyrene-based optical probe capable of molecular computation using chemical input strings." RSC Advances 5, no. 64 (2015): 51678–81. http://dx.doi.org/10.1039/c5ra08465b.
Повний текст джерелаSiddique, Sabir Ali, Muhammad Arshad, Sabiha Naveed, Muhammad Yasir Mehboob, Muhammad Adnan, Riaz Hussain, Babar Ali, Muhammad Bilal Ahmed Siddique, and Xin Liu. "Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study." RSC Advances 11, no. 44 (2021): 27570–82. http://dx.doi.org/10.1039/d1ra04529f.
Повний текст джерелаDavies, Paul. "Quantum Mechanics and the Origin of Life." Symposium - International Astronomical Union 213 (2004): 237–44. http://dx.doi.org/10.1017/s0074180900193349.
Повний текст джерелаLino, Jéssica Boreli dos Reis, Mateus Aquino Gonçalves, Stephan P. A. Sauer, and Teodorico Castro Ramalho. "Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits." Magnetochemistry 8, no. 5 (April 21, 2022): 47. http://dx.doi.org/10.3390/magnetochemistry8050047.
Повний текст джерелаAdhikari, Puja, Bahaa Jawad, Rudolf Podgornik, and Wai-Yim Ching. "Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein." Microorganisms 10, no. 10 (October 10, 2022): 1999. http://dx.doi.org/10.3390/microorganisms10101999.
Повний текст джерелаČížek, J., F. Vinette, and E. J. Weniger. "ON THE USE OF THE SYMBOLIC LANGUAGE MAPLE IN PHYSICS AND CHEMISTRY: SEVERAL EXAMPLES." International Journal of Modern Physics C 04, no. 02 (April 1993): 257–70. http://dx.doi.org/10.1142/s0129183193000276.
Повний текст джерелаÁsgeirsson, Vilhjálmur, Christoph A. Bauer, and Stefan Grimme. "Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules." Chemical Science 8, no. 7 (2017): 4879–95. http://dx.doi.org/10.1039/c7sc00601b.
Повний текст джерелаCao, Jianshu. "Quantum coherence in nonlinear optical processes: theory and possible application to control of chemical reaction and quantum computation." Journal of Luminescence 87-89 (May 2000): 30–34. http://dx.doi.org/10.1016/s0022-2313(99)00210-0.
Повний текст джерелаGholami, Samira, Laura Pedraza-González, Xuchun Yang, Alexander A. Granovsky, Ilya N. Ioffe, and Massimo Olivucci. "Multistate Multiconfiguration Quantum Chemical Computation of the Two-Photon Absorption Spectra of Bovine Rhodopsin." Journal of Physical Chemistry Letters 10, no. 20 (September 23, 2019): 6293–300. http://dx.doi.org/10.1021/acs.jpclett.9b02291.
Повний текст джерелаBreuer, Marian, Piotr Zarzycki, Liang Shi, Thomas A. Clarke, Marcus J. Edwards, Julea N. Butt, David J. Richardson, et al. "Molecular structure and free energy landscape for electron transport in the decahaem cytochrome MtrF." Biochemical Society Transactions 40, no. 6 (November 21, 2012): 1198–203. http://dx.doi.org/10.1042/bst20120139.
Повний текст джерелаYang, Jun, Weifeng Hu, Denis Usvyat, Devin Matthews, Martin Schütz, and Garnet Kin-Lic Chan. "Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy." Science 345, no. 6197 (August 7, 2014): 640–43. http://dx.doi.org/10.1126/science.1254419.
Повний текст джерелаChan, Bun. "How to computationally calculate thermochemical properties objectively, accurately, and as economically as possible." Pure and Applied Chemistry 89, no. 6 (June 27, 2017): 699–713. http://dx.doi.org/10.1515/pac-2016-1116.
Повний текст джерелаZhang, Ming, Zhi Xiong Huang, and Yan Qin. "Quantum Chemical Calculation of Maleic Anhydride Ring-Opening Reaction." Advanced Materials Research 79-82 (August 2009): 1193–96. http://dx.doi.org/10.4028/www.scientific.net/amr.79-82.1193.
Повний текст джерелаWacławek, Stanisław. "Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment." Ecological Chemistry and Engineering S 28, no. 1 (March 1, 2021): 11–28. http://dx.doi.org/10.2478/eces-2021-0002.
Повний текст джерелаGribben, Jordan, Timothy R. Wilson, and Mark E. Eberhart. "Unicorns, Rhinoceroses and Chemical Bonds." Molecules 28, no. 4 (February 12, 2023): 1746. http://dx.doi.org/10.3390/molecules28041746.
Повний текст джерелаZHANG, D. W., and J. Z. H. ZHANG. "FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES." Journal of Theoretical and Computational Chemistry 03, no. 01 (March 2004): 43–49. http://dx.doi.org/10.1142/s0219633604000891.
Повний текст джерелаPoo, Mu-ming, and Ling Wang. "Andrew Chi-Chih Yao: the future of quantum computing." National Science Review 5, no. 4 (April 26, 2018): 598–602. http://dx.doi.org/10.1093/nsr/nwy042.
Повний текст джерелаFioroni, Marco, and Nathan J. DeYonker. "Siloxyl radical initiated HCN polymerization: computation of N-heterocycles formation and surface passivation." Monthly Notices of the Royal Astronomical Society 512, no. 2 (February 4, 2022): 1629–38. http://dx.doi.org/10.1093/mnras/stac271.
Повний текст джерелаNakaji, Kouhei, Suguru Endo, Yuichiro Matsuzaki, and Hideaki Hakoshima. "Measurement optimization of variational quantum simulation by classical shadow and derandomization." Quantum 7 (May 4, 2023): 995. http://dx.doi.org/10.22331/q-2023-05-04-995.
Повний текст джерелаNisha, S. V. D., and I. Hubert Joe. "Quantum chemical computation and spectroscopic investigation on antiviral drug Acyclovir:-In-silico and in-vitro analysis." Journal of Molecular Structure 1233 (June 2021): 130033. http://dx.doi.org/10.1016/j.molstruc.2021.130033.
Повний текст джерелаOhyama, Junya, Jumpei Shibano, Atsushi Satsuma, Ryoichi Fukuda, Yuta Yamamoto, Shigeo Arai, Tetsuya Shishido, Hiroyuki Asakura, Saburo Hosokawa, and Tsunehiro Tanaka. "Quantum Chemical Computation-Driven Development of Cu-Shell–Ru-Core Nanoparticle Catalyst for NO Reduction Reaction." Journal of Physical Chemistry C 123, no. 33 (July 25, 2019): 20251–56. http://dx.doi.org/10.1021/acs.jpcc.9b03687.
Повний текст джерелаPankratov, Alexei. "Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones." Journal of the Serbian Chemical Society 65, no. 1 (2000): 1–13. http://dx.doi.org/10.2298/jsc0001001p.
Повний текст джерелаNilforoushan, Niloufar, Michele Casula, Adriano Amaricci, Marco Caputo, Jonathan Caillaux, Lama Khalil, Evangelos Papalazarou, et al. "Moving Dirac nodes by chemical substitution." Proceedings of the National Academy of Sciences 118, no. 33 (August 12, 2021): e2108617118. http://dx.doi.org/10.1073/pnas.2108617118.
Повний текст джерелаKesorn, Aniwat, Rutchapon Hunkao, Kritsanu Tivakornsasithorn, Asawin Sinsarp, Worasak Sukkabot, and Sujin Suwanna. "Dynamical Behavior of Two Interacting Double Quantum Dots in 2D Materials for Feasibility of Controlled-NOT Operation." Nanomaterials 12, no. 20 (October 13, 2022): 3599. http://dx.doi.org/10.3390/nano12203599.
Повний текст джерелаMartyn, John M., Yuan Liu, Zachary E. Chin, and Isaac L. Chuang. "Efficient fully-coherent quantum signal processing algorithms for real-time dynamics simulation." Journal of Chemical Physics 158, no. 2 (January 14, 2023): 024106. http://dx.doi.org/10.1063/5.0124385.
Повний текст джерелаLahoz-Beltra, Rafael. "Solving the Schrödinger Equation with Genetic Algorithms: A Practical Approach." Computers 11, no. 12 (November 27, 2022): 169. http://dx.doi.org/10.3390/computers11120169.
Повний текст джерелаJanoschek, Rudolf. "Quantum chemical B3LYP/cc-pvqz computation of ground-state structures and properties of small molecules with atoms of Z ≤ 18 (hydrogen to argon)(IUPAC Technical Report)." Pure and Applied Chemistry 73, no. 9 (September 1, 2001): 1521–53. http://dx.doi.org/10.1351/pac200173091521.
Повний текст джерелаIgbafe, A. I., and O. F. Omobude. "Theoretical Rate Evaluation of Gas Phase Atmospheric Ozone Reactions." Advanced Materials Research 367 (October 2011): 849–52. http://dx.doi.org/10.4028/www.scientific.net/amr.367.849.
Повний текст джерелаSha, Linxiu, and Zhongqi Pan. "FSQGA based 3D complexity wellbore trajectory optimization." Oil & Gas Sciences and Technology – Revue d’IFP Energies nouvelles 73 (2018): 79. http://dx.doi.org/10.2516/ogst/2018008.
Повний текст джерелаThibi Mol, K., T. F. Abbs Fen Reji, and H. Marshan Robert. "Synthesis, spectroscopic investigation and quantum chemical computation of 2-(2-arylamino-4-aminothiazol-5-oyl) naphthalene derivatives." Journal of Crystal Growth 583 (April 2022): 126553. http://dx.doi.org/10.1016/j.jcrysgro.2022.126553.
Повний текст джерелаPan, Xiaoliang, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, and Yihan Shao. "Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching." Physical Chemistry Chemical Physics 21, no. 37 (2019): 20595–605. http://dx.doi.org/10.1039/c9cp02593f.
Повний текст джерелаMol, G. P. Sheeja, D. Aruldhas, I. Hubert Joe, and S. Balachandran. "Experimental and theoretical spectroscopic analysis, chemical reactivity and fungicidal activity study on benalaxyl along with quantum chemical computation on metalaxyl and furalaxyl." Chemical Data Collections 17-18 (December 2018): 370–93. http://dx.doi.org/10.1016/j.cdc.2018.10.005.
Повний текст джерелаKumar, Sunil. "Numerical Computation of Time-Fractional Fokker–Planck Equation Arising in Solid State Physics and Circuit Theory Numerical Computation of Time-Fractional Fokker–Planck Equation Arising in Solid State Physics and Circuit Theory." Zeitschrift für Naturforschung A 68, no. 12 (December 1, 2013): 777–84. http://dx.doi.org/10.5560/zna.2013-0057.
Повний текст джерелаPetrone, Alessio, Fulvio Perrella, Federico Coppola, Luigi Crisci, Greta Donati, Paola Cimino, and Nadia Rega. "Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions." Chemical Physics Reviews 3, no. 2 (June 2022): 021307. http://dx.doi.org/10.1063/5.0085512.
Повний текст джерелаHameroff, Stuart. "The neuron doctrine is an insult to neurons." Behavioral and Brain Sciences 22, no. 5 (October 1999): 838–39. http://dx.doi.org/10.1017/s0140525x9931219x.
Повний текст джерелаGražulis, Saulius, Andrius Merkys, Antanas Vaitkus, Armel Le Bail, Daniel Chateigner, Linas Vilčiauskas, Stefaan Cottenier, Torbjörn Björkman, and Peter Murray-Rust. "Launching the Theoretical Crystallography Open Database." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1736. http://dx.doi.org/10.1107/s2053273314082631.
Повний текст джерелаJähnigen, Sascha, and Daniel Sebastiani. "Carbon Atoms Speaking Out: How the Geometric Sensitivity of 13C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ." Molecules 25, no. 23 (November 24, 2020): 5505. http://dx.doi.org/10.3390/molecules25235505.
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