Quantum Chemistry
9,662 papers
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 2161-2172 of 9,662
Molecular Dynamics and Quantum Chemical Studies on the Inhibition of SARS-CoV-2 MPro: Potentials of Anti-malarial Versus Anti-viral Drugs
Ambrish Kumar Srivastava, Abhishek Kumar, Harshita Srivastava, Neeraj Misra
Molecular dynamics simulation driven by quantum chemistry theory for atomic scale interfacial polymerization evolution of polyamide membrane
Jinzhong Liu, Yuandong Jia, Yuchao Niu, Xuehua Ruan, Xiaobin Jiang, Gaohong He
Molecular dynamics study of M-Trifluoromethyl diphenyl diselenide binding to the μ-opioid receptor: A computational perspective on morphine-induced tolerance.
Sardar M, Ahmad N, Huzaifa M, Mushtaq M, Nur-E-Alam M, Sun P, Ul-Haq Z
Molecular Dynamics-Derived Coloured Noise Mediates Anderson Localisation and Environment-Assisted Transport of Tryptophan Excitons in Tubulin
Chen Xin
Molecular Electron Transfer in Optical Cavities: From Excitonic to Vibronic Polaritons
Takumi Hidaka, Tomohiro Fukushima, Nguyen Thanh Phuc
Molecular electronic chirality in copper phthalocyanine induced via twisted π-π stacking on bilayer graphene.
Qin HJ, Sun RJ, Liu JJ, Liao WA, Wang DB, Yu J, Leng TH, Liu CF, Zhang WH, Fu YS
Molecular encapsulation of hydroxychloroquine by cucurbit[n]urils: A combined molecular dynamics simulation and quantum chemical study
Nadtanet Nunthaboot, Paweena Wongngam, Chananya Rajchakom, Banchob Wanno, Thitiya Boonma, Bodee Nutho
Molecular Engineering of Asymmetric Cyanines with Hybridized Local and Charge-Transfer Characteristics for NIR-II Imaging-Guided Type I/II Photodynamic Therapy.
Yang R, Wen Y, Wang T, Gao R, Xu H, Chen R, Wang H, Li L, Zhang R
Molecular Engineering of Vibronic Coupling Enables High-Temperature Solar-Thermal Conversion in an Organic Material.
Xu H, Liu Y, Jiang X, Han P, Wang W, Zhou W, Song B, Zhai Y, Hu B, Qin A, Tang BZ
Molecular engineering via C=N imine bridge and heterocycle modulation: Constructing red-emissive quinolinium probes for ratiometric and high-fidelity detection and imaging of bisulfite.
Wu CY, Liu N, Ma Z, Liang T, Tian M, Li Y, Zhong K, Tang L, Yan X
Molecular Excited States using Quantum Subspace Methods: Accuracy, Resource Reduction, and Error-Mitigated Hardware Implementation of q-sc-EOM
Srivathsan Poyyapakkam Sundar, Prince Frederick Kwao, Alexey Galda, Ayush Asthana
Molecular excitons in arylazopyrazole aggregates: a quantum chemical study.
Zehle A, Penschke C, Titov E