May 19, 2020 article Open access CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations The Journal of Chemical Physics DOI: 10.1063/5.0007045 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 32 stored of 4,504 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Coverage-dependent stability of Ru x Si y on Ru(0001): a comparative DFT and XPS study 2024 Physical Chemistry Chemical Physics article Materials Science Catalytic Processes in Materials Science Open access 4 citations Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si 3 N 4 2023 Advanced Physics Research article Engineering Semiconductor materials and devices Open access 11 citations Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations 2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access 58 citations Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations 2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access 1 citations A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development 2022 ChemPhysChem article Physics and Astronomy Advanced Chemical Physics Studies Open access 2 citations Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study 2022 The Journal of Physical Chemistry Letters article Chemistry Mass Spectrometry Techniques and Applications Open access 7 citations Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A QM/MM Study 2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Chemistry Mass Spectrometry Techniques and Applications Open access 0 citations Investigating the Role of Surface Roughness and Defects on EC Breakdown, as a Precursor to SEI Formation in Hard Carbon Sodium‐Ion Battery Anodes 2022 Small article Engineering Advancements in Battery Materials Open access 23 citations Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach 2022 The Journal of Physical Chemistry A article Chemistry Spectroscopy and Chemometric Analyses 8 citations Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach 2022 ChemRxiv preprint Chemistry Spectroscopy and Chemometric Analyses Open access 0 citations Common workflows for computing material properties using different quantum engines 2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access 40 citations Change in Structure of Amorphous Sb–Te Phase‐Change Materials as a Function of Stoichiometry 2021 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides Open access 22 citations 21–32 of 32 ← Previous Page 2 / 2 References 0