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 1669-1680 of 3,656
Quantum chemical insights into reactivity trends of half-sandwich Os(II), Ru(II), Ir(III) and Rh(III) complexes: hydrolysis, cysteine binding, and NADH oxidation from DFT analysis.
Song W, Li H, Xu N, Wang Q, Li P, Wang Q, Zhao D
Quantum chemical prediction and benchmark study for structural isomers of terpyridine: electronic structure modulations and charge transfer dynamics.
Ehsan S, Muhammad S, Bibi S, urRehman S, Al-Sehemi AG, Kalam A, Adnan M, Tousif MI
Quantum Chemical Study of the Formation Mechanism of 5-Substituted N-Methylthiophen-2-amine and N-Methyl-1H-pyrrol-2-thiol from Allenylimidothioates.
Bobkov AS, Vitovskaya OP, Teplyashin NV, Vitkovskaya NM
Quantum Chemical Tailoring of Donor-Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations.
Nadeem S, Khan MU, Szeleszczuk Ł, Pisklak DM, Gackowski M, Knani S, Ayari N
Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F(-) along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries.
Bahena-Méndez CE, Saint-Martin H, McCabe C, Guevara-Vela JM, Rocha-Rinza T
Quantum chemical, spectroscopic, molecular docking, molecular dynamics analyses and ADMET properties: Nifedipine.
Boyraz I, Bicak B, Karaduman E, Kecel Gunduz S
Quantum Chemistry Calculations and Spectroscopic Predictions of Cyclic MgC(3)H (C(2v)) as a Candidate Molecule for Laser Cooling.
Ye Q, Li M, Zhou X, Sharma K, Liu J
Quantum chemistry study on the feasibility of triplet-triplet energy transfer in the dark photosensitization of DNA.
Ortuño-Martínez M, Cuéllar-Zuquin J, Roca-Sanjuán D
Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning.
Calcagno F, Serfilippi L, Franceschelli G, Garavelli M, Musolesi M, Rivalta I
Quantum Computing Calculations of Protein-Ligand Binding Energies Using Decomposition Methods on Simulated and Real Quantum Hardware.
Kitajima H, Bistafa C, Kobayashi T, Kanno S, Okada O, Murasaki K, Koyama J, Saito R, Gao Q
Quantum Conductance as an In Situ Tool for Accessing Quantum Dots' Electronic States and Biosensing.
Garrote BL, Pinzón EF, Schiavon MA, Bueno PR
Quantum Confinement Effect in a Heteromorphic PbS/SnS(2) Superlattice Grown by Atomic Layer Deposition.
Shin DH, Daqiqshirazi M, Bahrami A, Lehmann S, Wolf D, Lubk A, Wrzesińska-Lashkova A, Vaynzof Y, Haider G, Brumme T, Nielsch K