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2025
Mark Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Wang, Meiting ^LU ; Jiang, Hao ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Information and Modeling
- Contribution to journal › Article
Mark Comparison of renormalized interactions using one-dimensional few-body systems as a testbed
Brauneis, Fabian ; Hammer, Hans Werner ; Reimann, Stephanie M. ^LU and Volosniev, Artem G. (2025) In Physical Review A 111(1).
- Contribution to journal › Article
Mark Study on the Influence of External Electric Field Control and Vibrational Quantum Effect on the Charge Separation Mechanism in Fullerene-Based Systems
Wang, Xinyue ; Guo, Huijie ; Kang, Dawei ; Pullerits, Tõnu ^LU and Song, Peng (2025) In Journal of Physical Chemistry A 129(5). p.1207-1218
- Contribution to journal › Article
2024
Mark Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
Ribar, David ^LU ; Woodward, Clifford E. ; Nordholm, Sture and Forsman, Jan ^LU (2024) In The Journal of Physical Chemistry Letters 15(32). p.8326-8333
- Contribution to journal › Article
Mark C-H Bond Oxidation by Mn^IV-Oxo Complexes : Hydrogen-Atom Tunneling and Multistate Reactivity
Singh, Priya ; Massie, Allyssa A. ; Denler, Melissa C. ; Lee, Yuri ; Mayfield, Jaycee R. ; Lomax, Markell J.A. ; Singh, Reena ^LU ; Nordlander, Ebbe ^LU and Jackson, Timothy A. (2024) In Inorganic Chemistry 63(17). p.7754-7769
- Contribution to journal › Article
Mark Collective wavefunction of Yrast states in ⁵⁰Cr
Idini, A. ^LU ; Ljungberg, J. ^LU ; Boström, J. ^LU and Carlsson, B. G. ^LU (2024) In Nuovo Cimento della Societa Italiana di Fisica C 47(2).
- Contribution to journal › Article
Mark Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
Scott, Mikael ^LU ; Rodrigues, Gabriel L.S. ^LU ; Li, Xin and Delcey, Mickael G. ^LU (2024) In Journal of Chemical Theory and Computation 20(6).
- Contribution to journal › Article
Mark Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models
Hatch, Harold W. ; Bergonzo, Christina ; Blanco, Marco A. ; Yuan, Guangcui ; Grudinin, Sergei ; Lund, Mikael ^LU ; Curtis, Joseph E. ; Grishaev, Alexander V. ; Liu, Yun and Shen, Vincent K. (2024) In Journal of Chemical Physics 161(9).
- Contribution to journal › Article
Mark Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Inorganic Chemistry 63(34). p.15951-15963
- Contribution to journal › Article
Mark Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
Kocherbitov, Vitaly ^LU ; Music, Denis and Veryazov, Valera ^LU (2024) In Journal of Chemical Physics 160(8).
- Contribution to journal › Article

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