Dmitrij Rappoport
University of California, Irvine
H-index: 26
North America-United States
Top articles of Dmitrij Rappoport
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Structure-Preserving Methods for Response Calculations | Bulletin of the American Physical Society | Samuel Bekoe Dmitrij Rappoport Jonathan Moussa Filipp Furche | 2024/3/6 |
Natural determinant reference functional theory | The Journal of Chemical Physics | Jason M Yu Jeffrey Tsai Ahmadreza Rajabi Dmitrij Rappoport Filipp Furche | 2024/1/28 |
Optical study of Te8 ring clusters: comparison with the density functional theory and a step towards material design using nanoporous zeolite space | Nanoscale | Vladimir Poborchii Dmitrij Rappoport | 2024 |
A DFT perspective on organometallic lanthanide chemistry | Ahmadreza Rajabi Robin Grotjahn Dmitrij Rappoport Filipp Furche | 2024 | |
Constructing the Mechanism of Dinoflagellate Luciferin Bioluminescence Using Computation | The Journal of Physical Chemistry Letters | Gabriel S Phun Dmitrij Rappoport Filipp Furche Tammie R Gibson Sergei Tretiak | 2023/6/22 |
Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models | The Journal of Physical Chemistry A | Dmitrij Rappoport | 2023/6/7 |
Implementation of the self-consistent phonons method with ab initio potentials (AI-SCP) | The Journal of Chemical Physics | Colin Schiltz Dmitrij Rappoport Vladimir A Mandelshtam | 2023/5/15 |
Libkrylov: A modular open‐source software library for extremely large on‐the‐fly matrix computations | Journal of Computational Chemistry | Dmitrij Rappoport Samuel Bekoe Luke Nambi Mohanam Scott Le Naje’ George | 2023/4/30 |
Enzyme Substrate Prediction from Three-Dimensional Feature Representations Using Space-Filling Curves | Journal of chemical information and modeling | Dmitrij Rappoport Adrian Jinich | 2023/2/20 |
TURBOMOLE: Today and tomorrow | Yannick J Franzke Christof Holzer Josefine H Andersen Tomislav Begušić Florian Bruder | 2023/6/29 | |
Predicting enzyme substrate chemical structure with protein language models | bioRxiv | Adrian Jinich Sakila Z Nazia Andrea V Tellez Dmitrij Rappoport Mohammed AlQuraishi | 2022/9/30 |
Solid-State End-On to Side-On Isomerization of (N═ N) 2–in {[(R2N) 3Nd] 2N2} 2–(R= SiMe3) Connects In Situ LnIII (NR2) 3/K and Isolated [LnII (NR2) 3] 1–Dinitrogen Reduction | Journal of the American Chemical Society | Amanda B Chung Dmitrij Rappoport Joseph W Ziller Roger E Cramer Filipp Furche | 2022/9/8 |
Protein Function Prediction from Three-Dimensional Feature Representations Using Space-Filling Curves | bioRxiv | Dmitrij Rappoport Adrian Jinich | 2022/6/16 |
Enzyme Substrate Classification Dataset for SDRs and SAM-MTases | Adrian Jinich Dmitrij Rappoport | 2022/1 | |
Property-optimized Gaussian basis sets for lanthanides | The Journal of Chemical Physics | Dmitrij Rappoport | 2021/9/28 |
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations | The Journal of Chemical Physics | Sree Ganesh Balasubramani Guo P Chen Sonia Coriani Michael Diedenhofen Marius S Frank | 2020/5/14 |
