Quantum Chemistry
8,661 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 1585-1596 of 8,661
Modulation of the 1D/2D Dimensionality by Ligand Exchange in a Series of Cu- and Ag-Naphthalenethiolate Coordination Polymers: Effect on Conductivity and Photoemission.
Giraudon A, Xu B, Andrade C, Autran L, Bonhommé A, Puzenat E, Monge M, Ledoux G, Guillou N, Perret F, Pailhès S, Demessence A
Molecular Attoscope: Pulse Shape Spectroscopy of Electronic Coherence
Loc Thi-Hoang Ngo, Julia Codere, Javin Ohara, Brian Kaufman, Martin G Cohen, Tamas Rozgonyi, Philipp Marquetand, Matthew Bain, Brett J Pearson, Ruaridh Forbes, Thomas Weinacht
Molecular Design beyond Training Data with Novel Extended Objective Functionals of Generative AI Models Driven by Quantum Annealing Computer
Hayato Kunugi, Mohsen Rahmani, Yosuke Iyama, Yutaro Hirono, Akira Suma, Matthew Woolway, Vladimir Vargas-Calderón, William Kim, Kevin Chern, Mohammad Amin, Masaru Tateno
Molecular Dioxygen-Mediated Passivation of Electron Traps in n-Type Organic Charge-Transfer Complexes.
Gubanov KK, Reva Y, Ritterhoff CL, Candolfi F, Langford D, Herm M, Franz E, Crisp RW, Hampel F, Krieger M, Späth A, Watts B, Libuda J, Weber HB, Meyer B, Guldi DM, Fink RH
Molecular Dispersion of Conjugated Polymers via Amine Containing Additives Facilitates Coating and Preserves Solid State Emission.
Keleş B, Sema F, Bozkurt Y, Yağmurcukardeş M, Yildiz UH
Molecular docking of the DREB(A-6) group and enhanced thermotolerance in potato by overexpressing the DREB(A-6) gene.
Azeem S, Munir F, Amir R, Gul A
Molecular docking, MM/GBSA, FEP/MD, and DFT/MM MD studies on predicting binding affinity of carbonic anhydrase II inhibitors.
Shimizu R, Takano Y, Saito T
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 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