Quantum Chemistry
3,656 papers from PubMed
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 2137-2148 of 3,656
The scientific legacy of Martin Karplus from the perspective of his collaborators.
Andricioaei I, Best RB, Birge RR, Boresch S, Brunger A, Brooks BR, Buck M, Brüschweiler R, Caflisch A, Case DA, Cui Q, Dejaegere A, Dinner AR, Elber R, Evanseck JD, Gao J, Guo H, Hubbard RE, Kuriyan J, Joseph-McCarthy D, Levy RM, Nilsson L, Mattos C, MacKerell AD Jr, McCammon JA, Michnick SW, Mulholland A, Meuwly M, Pastor RW, Reuter N, Roux B, Sali A, Schlick T, Smith JC, Stote RH, Straub JE, Taly A, van der Vaart A, Wan S, Weiss MA, Yang W, York DM, Zhou Y
The Sense of Smell (SoS) Atlas: Its Creation and First Application to Investigate COVID-19 Related Anosmia With a Comprehensive Quantitative MRI Protocol.
Gaviraghi M, Lupi E, Grosso E, Fusari A, Baiguera M, Monteverdi A, Battiston M, Grussu F, Kanber B, Prados Carrasco F, Samson RS, Makaronidis J, Yiannakas MC, Zandi MS, Batterham RL, D'Angelo E, Palesi F, Gandini Wheeler-Kingshott CAM
The Structure of gauche-1,3-Butadiene: Further Insights from the Centimeter-Wave, Millimeter-Wave, and Far-Infrared High Resolution Spectra.
Martin-Drumel MA, Baraban JH, Changala PB, Nava MJ, Porterfield JP, Billinghurst BE, Ellison GB, Pirali O, Stanton JF, McCarthy MC
The Structure of Zinc Chelidonate in the Crystalline Phase, Aqueous Solution and Assessment of the Interaction with Serum Albumin.
Kozin S, Dotsenko V, Aksenov N, Bespalov A, Kravtsov A, Lyasota O, Dorohova A, Kindop V, Bobrovnik S, Moiseev A, Ivashchenko L, Gerasimenko E, Huy TQ, Dzhimak S
Theoretical and computational studies on the conformation of dodecahydrospiro[isothiochromene-3,2'-thiopyran] compounds using Density Functional Theory (DFT) methods and Natural Bond Orbital (NBO) analysis.
Yuan P, Banapour A
Theoretical Elucidation of Luminescence Characteristics and Phosgene Recognition Mechanism of BODIPY-Based Fluorescent Probe 8-EDAB.
Liu Q, Liu Z, Wang Y, Li Z, Li H
Theoretical insight into the unique structural stabilization mechanism in actinide-centered boride.
Hu SX, Qiu P, Liu H
Theoretical insights into ion transport mechanisms in fluoroacetonitrile-based electrolytes for Li/Na/K ion batteries: a molecular dynamics and quantum chemical study.
Liu H, Huang Y, Li S, Yang J, Ma P, Zhang X, Liu A, Lu C, Wang P, Yang B, Yan X
Theoretical insights into the structural, electronic, photocatalytic and supercapacitor applications of pentahexoctite.
Barman N, Sarkar U
Theoretical quantum design of pump-laser pulses for generating helical photon-dressed states.
Ho QH, Phan NL, Mineo H
Theoretical Structure Prediction and High-Pressure Synthesis of a Layered Sodium Silicide Zintl Phase: Na(2)Si(3).
Redington M, Schütte L, Ali DOA, Druzhbin D, Ghannam R, Pitié S, Fullenwarth J, Koza MM, Rouquette J, Beaudhuin M, Crichton WA, Frapper G, Viennois R
Theoretical study for investigating three experimental dose-response curves of rosy odorants on human olfactory receptor OR2A25 via molecular docking calculations and statistical physics modeling.
Ben Khemis I, Aouaini F, Knani S, Dhaou MH, Ben Lamine A