Results 91 to 100 of about 203,539 (171)

Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist's Perspective. [PDF]

Adv Sci (Weinh)
Dreuw A.
europepmc   +1 more source

A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives

ACS Omega, 2020
Gabriel K. Macedo, Roberto L. A. Haiduke
doaj   +1 more source

Quantum Biology Using Ultrafast Integrative and Molecular Engineering Tools: A Perspective. [PDF]

Comput Struct Biotechnol J
Khakurel KP, Fuertes G, Žoldák G.
europepmc   +1 more source

Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost. [PDF]

J Chem Theory Comput
Berta D, Csóka J, Samu G, Nagy PR.
europepmc   +1 more source

Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors. [PDF]

J Phys Chem B
Gutiérrez-Flores J, Padilla-Bernal G, Sánchez-Juárez C, Méndez-Orduña DM, Serrano Medina J, García-Gutiérrez P, Zubillaga RA, Vargas R.   +7 more
europepmc   +1 more source

Exceptional Hydrogen Storage Performance of Ti-Decorated C₃B₂ Quantum Dot: A Comprehensive First-Principles Study. [PDF]

Molecules
Rahali S, Ben Said R, Belhocine Y, Mustafa B.   +3 more
europepmc   +1 more source

Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regeneration. [PDF]

J Comput Aided Mol Des
de Oliveira Filho JA, Chaves EJF, Pascutti PG, de Morais Gomes ER.   +3 more
europepmc   +1 more source

Linking critical temperature with electron localization for cavity-enhanced superconductivity. [PDF]

Commun Phys
Nourmofidi O, Hübener H, Gross EKU, Rubio A.   +3 more
europepmc   +1 more source

Molecular Structure, Theoretical NBO Analysis, Vibrational Spectrum of CO₂-Responsive Hydroxyamidine-Based Ionic Liquid: A Combined Computational and Experimental Approach. [PDF]

Molecules
Abulyaissova L, Barashkov N, Irgibaeva I, Tashenov Y.   +3 more
europepmc   +1 more source

Beyond the Dip: Silent and Non-Silent Fano Resonances in Quantum Systems. [PDF]

ACS Omega
Ismael AK.
europepmc   +1 more source