Below are the most recent publications written about "Quantum Theory" by people in Profiles.
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Hasan MM, Tarkhaneh O, Bungay SD, Poirier RA, Islam SM. Predicting HOMO-LUMO Gaps Using Hartree-Fock Calculated Data and Machine Learning Models. J Chem Inf Model. 2025 Sep 22; 65(18):9497-9515.
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Hwang W, Austin SL, Blondel A, Boittier ED, Boresch S, Buck M, Buckner J, Caflisch A, Chang HT, Cheng X, Choi YK, Chu JW, Crowley MF, Cui Q, Damjanovic A, Deng Y, Devereux M, Ding X, Feig MF, Gao J, Glowacki DR, Gonzales JE, Hamaneh MB, Harder ED, Hayes RL, Huang J, Huang Y, Hudson PS, Im W, Islam SM, Jiang W, Jones MR, K?ser S, Kearns FL, Kern NR, Klauda JB, Lazaridis T, Lee J, Lemkul JA, Liu X, Luo Y, MacKerell AD, Major DT, Meuwly M, Nam K, Nilsson L, Ovchinnikov V, Paci E, Park S, Pastor RW, Pittman AR, Post CB, Prasad S, Pu J, Qi Y, Rathinavelan T, Roe DR, Roux B, Rowley CN, Shen J, Simmonett AC, Sodt AJ, T?pfer K, Upadhyay M, van der Vaart A, Vazquez-Salazar LI, Venable RM, Warrensford LC, Woodcock HL, Wu Y, Brooks CL, Brooks BR, Karplus M. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. J Phys Chem B. 2024 Oct 17; 128(41):9976-10042.
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Kim M, McCann JJ, Fortner J, Randall E, Chen C, Chen Y, Yaari Z, Wang Y, Koder RL, Heller DA. Quantum Defect Sensitization via Phase-Changing Supercharged Antibody Fragments. J Am Chem Soc. 2024 05 08; 146(18):12454-12462.
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Zueva L, Golubeva T, Korneeva E, Resto O, Inyushin M, Khmelinskii I, Makarov V. Quantum mechanism of light energy propagation through an avian retina. J Photochem Photobiol B. 2019 Aug; 197:111543.
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Kapusta K, Sizochenko N, Karabulut S, Okovytyy S, Voronkov E, Leszczynski J. QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors. J Mol Model. 2018 Feb 17; 24(3):59.
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Hasan K, Wang J, Pal AK, Hierlinger C, Guerchais V, Sen Soo H, Garc?a F, Zysman-Colman E. Bay-Region Functionalisation of Ar-BIAN Ligands and Their Use Within Highly Absorptive Cationic Iridium(III) Dyes. Sci Rep. 2017 Nov 14; 7(1):15520.
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Gorb L, Zubatiuk TA, Zubatyuk R, Hovorun D, Leszczynski J. d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics. J Mol Model. 2017 Sep 26; 23(10):289.
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Weitz AC, Giri N, Caranto JD, Kurtz DM, Bominaar EL, Hendrich MP. Spectroscopy and DFT Calculations of a Flavo-diiron Enzyme Implicate New Diiron Site Structures. J Am Chem Soc. 2017 08 30; 139(34):12009-12019.
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Khmelinskii I, Golubeva T, Korneeva E, Inyushin M, Zueva L, Makarov V. Spectral selectivity model for light transmission by the intermediate filaments in M?ller cells. J Photochem Photobiol B. 2017 Aug; 173:282-290.
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Karabulut S, Sizochenko N, Orhan A, Leszczynski J. A DFT-based QSAR study on inhibition of human dihydrofolate reductase. J Mol Graph Model. 2016 11; 70:23-29.