Dmitrij Rappoport

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 17

Top Topics

Density Functional Theory

Photodynamic Therapy

High Resolution

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Journal of computational chemistry

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Vladimir V Poborchii, Dmitrij Rappoport
Optical study of Te 8 ring clusters: comparison with density functional theory and a step towards materials design using nanoporous zeolite space. Nanoscale 16 (19) (2024)
Vladimir V Poborchii, Dmitrij Rappoport
Optical study of Te 8 ring clusters: comparison with density functional theory and a step towards materials design using nanoporous zeolite space. Nanoscale (2024)
Miko M Stulajter, Dmitrij Rappoport
Reaction Networks Resemble Low-Dimensional Regular Lattices. Journal of chemical theory and computation (2024)
Dmitrij Rappoport, Adrian Jinich
Enzyme Substrate Prediction from Three-Dimensional Feature Representations Using Space-Filling Curves. Journal of chemical information and modeling 63 (5) (2023)
Colin J Schiltz, Dmitrij Rappoport, Vladimir A Mandelshtam
Implementation of the self-consistent phonons method with ab initio potentials (AI-SCP). The Journal of chemical physics 158 (19) (2023)
Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Ziyue Shen, Filipp Furche
Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computations. Journal of computational chemistry 44 (11) (2023)
Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Ziyue Shen, Filipp Furche
Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computations. Journal of computational chemistry (2023)
Ahmadreza Rajabi, Robin Grotjahn, Dmitrij Rappoport, Filipp Furche
A DFT perspective on organometallic lanthanide chemistry. Dalton transactions (Cambridge, England : 2003) (2023)
Dmitrij Rappoport
Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models. The journal of physical chemistry. A (2023)
Dmitrij Rappoport, Adrian Jinich
Enzyme Substrate Prediction from Three-Dimensional Feature Representations Using Space-Filling Curves. Journal of chemical information and modeling (2023)
Dmitrij Rappoport, Adrian Jinich
Enzyme Substrate Prediction from Three-Dimensional Feature Representations Using Space-Filling Curves. Journal of chemical information and modeling 63 (5) (2023)
Yannick J Franzke, Christof Holzer, Josefine H Andersen, Tomislav Begušić, Florian Bruder, Sonia Coriani, Fabio Della Sala, Eduardo Fabiano, Daniil A Fedotov, Susanne Fürst, Sebastian Gillhuber, Robin Grotjahn, Martin Kaupp, Max Kehry, Marjan Krstić, Fabian Mack, Sourav Majumdar, Brian D Nguyen, Shane M Parker, Fabian Pauly, Ansgar Pausch, Eva Perlt, Gabriel S Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S Treß, Vamsee K Voora, Artur Wodyński, Jason M Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P Tew, Florian Weigend
TURBOMOLE: Today and Tomorrow. Journal of chemical theory and computation (2023)
Gabriel S Phun, Dmitrij Rappoport, Filipp Furche, Tammie R Gibson, Sergei Tretiak
Constructing the Mechanism of Dinoflagellate Luciferin Bioluminescence Using Computation. The journal of physical chemistry letters (2023)
Amanda B Chung, Dmitrij Rappoport, Joseph W Ziller, Roger E Cramer, Filipp Furche, William J Evans
Solid-State End-On to Side-On Isomerization of (N═N) 2- in {[(R 2 N) 3 Nd] 2 N 2 } 2- (R = SiMe 3 ) Connects In Situ Ln III (NR 2 ) 3 /K and Isolated [Ln II (NR 2 ) 3 ] 1- Dinitrogen Reduction. Journal of the American Chemical Society 144 (37) (2022)
Dmitrij Rappoport
Reaction Networks and the Metric Structure of Chemical Space(s). The journal of physical chemistry. A 123 (13) (2019)
Dmitrij Rappoport, Alán Aspuru-Guzik
Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry. Journal of chemical theory and computation 15 (7) (2019)
Shane M Parker, Dmitrij Rappoport, Filipp Furche
Quadratic Response Properties from TDDFT: Trials and Tribulations. Journal of chemical theory and computation 14 (2) (2017)