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Journal of Computational Chemistry|May 22, 2025
Parallelization of Particle-Based Reaction-Diffusion Simulations Using MPISikao Guo, Nenad Korolija, Kent Milfeld, et al.
Journal of Computational Chemistry|March 31, 2025
UV Absorption Spectra of TAMRA and TAMRA Labeled Peptides: A Combined Density Functional Theory and Classical Molecular Dynamics StudyMercedes Kukulka, Barbara Pem, Katarina Vazdar, et al.
Journal of Computational Chemistry|March 28, 2025
Clarification of Some Bonding Concepts: Virial Theorem, Electron Pair Repulsion, and Rotational BarriersW H Eugen Schwarz, Gernot Frenking, Sudip Pan
Journal of Computational Chemistry|March 31, 2025
Intricate Spin-Vibronic Dynamics and Excited-State Intramolecular Thiol Proton Transfer in DithiotropoloneAnshuman Bera, Sivaranjana Reddy Vennapusa
Journal of Computational Chemistry|April 19, 2025
Computational Study of Complexation in LiH:nNH3 (n = 1-4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium BondsKrishna, Lalit Kumar Saini, Mukesh Pandey
Journal of Computational Chemistry|April 19, 2025
Collisional Dynamics of Newly Detected Protonated Dicyanoacetylene ( ) With He at Low Interstellar TemperaturesPooja Chahal, T J Dhilip Kumar
Journal of Computational Chemistry|March 6, 2025
Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual ScreeningAndreas Vitalis, David Parker, Fabian Radler, et al.
Journal of Computational Chemistry|March 3, 2025
Not Just Another Crystal Field SoftwareLetizia Fiorucci, Enrico Ravera
Journal of Computational Chemistry|March 4, 2025
Optical Properties and Tautomerism of 2-Carbamido-1,3-Indandione in Ground and Excited StatesVenelin Enchev, Tsvetan Zahariev, Nina Stoyanova, et al.
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