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2024
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 Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
Bakker, Michael J. ^LU ; Sørensen, Henrik V. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Theory and Computation 20(3). p.1423-1433
- Contribution to journal › Article
Mark Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
Bakker, Michael J. ^LU ; Svensson, Oskar ^LU ; So̷rensen, Henrik V. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Theory and Computation 20(14). p.5842-5853
- Contribution to journal › Article
2023
Mark Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
Scott, Mikael ^LU and Delcey, Mickael G ^LU (2023) In Journal of Chemical Theory and Computation 19(17). p.5924-5937
- Contribution to journal › Article
Mark Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
De Gracia Triviño, Juan Angel ; Delcey, Mickael G. ^LU and Wendin, Göran (2023) In Journal of Chemical Theory and Computation 19(10). p.2863-2872
- Contribution to journal › Article
Mark The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU ; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU ; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
- Contribution to journal › Article
Mark Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
Kulkarni, Mandar ^LU and Söderhjelm, Pär ^LU (2023) In Journal of Chemical Theory and Computation 19(19). p.6605-6618
- Contribution to journal › Article
2022
Mark Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
Creutzberg, Joel ^LU and Hedegård, Erik D. ^LU (2022) In Journal of Chemical Theory and Computation 18(6). p.3671-3686
- Contribution to journal › Article
Mark Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
Vo, Phuong ; Forsman, Jan ^LU and Woodward, Clifford E. (2022) In Journal of Chemical Theory and Computation 18(6). p.3766-3780
- Contribution to journal › Article
2021
Mark Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
Jephthah, Stephanie ^LU ; Pesce, Francesco ; Lindorff-Larsen, Kresten and Skepö, Marie ^LU (2021) In Journal of Chemical Theory and Computation 17(10). p.6634-6646
- Contribution to journal › Article

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