Gradual Optimization Learning for Conformational Energy Minimization
Artem Tsypin, Leonid Ugadiarov, Kuzma Khrabrov et al.
Chemical Physics papers — page 165
physics.chem-phBrowse archive
Rate-potential decoupling: a biophysical perspective of electrocatalysis
Peter AgboRevealing Local Field Effects at the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control
Margherita Buraschi, Andrew P. Horsfield, Clotilde S. CucinottaAbsorption spectra of the purple nonsulfur bacteria light-harvesting complex: a DFT study of the B800 part
L. V. Begunovich, E. A. Kovaleva, M. M. Korshunov et al.Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem
Mads Greisen Højlund, Alberto Zoccante, Ove ChristiansenTest of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT → 3MC Transition-State Barrier for Gas-Phase [Ru(N)3]2+ Polypyridine Complexes
Denis Magero, Ala Aldin M. H. M. Darghouth, Mark E. CasidaA Computational Study and Parameterisation of Phosphatidylinositol Phosphates for Lipid Simulations with AMBER
Clare Yijia XieImplicit and Explicit Solvent Models for the Solubility of 1,4-Diethynylbenzene and Terephthalonitrile in Ionic Liquids
Clare Xie Yijia, Julian Becker, Tom Welton et al.Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
Elli Selenius, Alec Elías Sigurdarson, Yorick L. A. Schmerwitz et al.To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
Niamh O'Neill, Benjamin X. Shi, Kara Fong et al.Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations
Daniel Rothchild, Andrew S. Rosen, Eric Taw et al.Multi-axis fields boost SABRE hyperpolarization via new strategies
Jacob R. Lindale, Loren L. Smith, Mathew W. Mammen et al.Molecular dynamics simulations of ice and methane hydrate by means of the rotation coordinate TIP5P-Ewald model
Motohiko TanakaExperimental and theoretical justifications for the observed discriminations between enantiomers of prochiral alcohols by chirally blind EI-MS
Mohamad Z. Kassaee, Ahmad Mani-varnosfaderani, Nastaran Abedini et al.Compact and accurate chemical mechanism for methane pyrolysis with PAH growth
Alexander Khrabry, Igor D. Kaganovich, Yuri Barsukov et al.Electronic excited states from physically-constrained machine learning
Edoardo Cignoni, Divya Suman, Jigyasa Nigam et al.Machine learning for accuracy in density functional approximations
Johannes VossMLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou et al.Correlated pair ansatz with a binary tree structure
Rishab Dutta, Fei Gao, Armin Khamoshi et al.Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra
Thomas Sayer, Andrés Montoya-CastilloRole of Structural and Conformational Diversity for Machine Learning Potentials
Nikhil Shenoy, Prudencio Tossou, Emmanuel Noutahi et al.Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap
Pierre-François Loos, Filippo Lipparini, Denis JacqueminComputing decay widths of autoionizing Rydberg states with complex-variable coupled cluster theory
Joel Creutzberg, Wojciech Skomorowski, Thomas-C. JagauExchange-only virial relation from the adiabatic connection
Andre Laestadius, Mihály A. Csirik, Markus Penz et al.Exploring the impact of vibrational cavity coupling strength on ultrafast CN + c-C6H12 reaction dynamics
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