Dmitrij Rappoport - Publications, H-index & Citations

Dmitrij Rappoport

University of California System

27H指数

109论文数

5.8K被引数

收录论文 34

发表时间

Sulfur, Selenium and Tellurium Ring Clusters: Experimental and Density-Functional Theoretical Study of Polarized Optical Absorption and Raman Spectra, Light-Induced Effects and Conical Intersections 硫、硒和碲环簇：极化光学吸收和拉曼光谱、光致效应及圆锥交叉的实验与密度泛函理论研究

ANALYTICA

IF3.6

2026-04-20

PREAI

Poborchii, Vladimir V.; Rappoport, Dmitrij

Mechanism of the Non-Kasha Fluorescence in Pyrene

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2025-01-28

PREAI

Majumdar, Sourav; Grotjahn, Robin; Rajabi, Ahmadreza; Feng, Bibo; Mohanam, Luke Nambi; Phun, Gabriel S.; Lutfi, Nicolas; Khan, Mohammad; Rappoport, Dmitrij; Furche, Filipp

Reaction Networks Resemble Low-Dimensional Regular Lattices

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-09-05

PREAI

Stulajter, Miko M.; Rappoport, Dmitrij

Natural determinant reference functional theory

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-01-22

OAAI

Yu, Jason M.; Tsai, Jeffrey; Rajabi, Ahmadreza; Rappoport, Dmitrij; Furche, Filipp

Optical study of Te8 ring clusters: comparison with density functional theory and a step towards materials design using nanoporous zeolite space

NANOSCALE

IF5.1

2024-01-01

PREAI

Poborchii, Vladimir; Rappoport, Dmitrij

A DFT perspective on organometallic lanthanide chemistry

DALTON TRANSACTIONS

IF3.3

2024-01-01

OAAI

Rajabi, Ahmadreza; Grotjahn, Robin; Rappoport, Dmitrij; Furche, Filipp

TURBOMOLE: Today and Tomorrow

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-06-29

OAAI

Franzke, Yannick; Holzer, Christof H.; Andersen, Josefine H.; Begusic, Tomislav; Bruder, Florian; Coriani, Sonia; Della Sala, Fabio; Fabiano, Eduardo; Fedotov, Daniil A.; Fuerst, Susanne; Gillhuber, Sebastian; Grotjahn, Robin; Kaupp, Martin; Kehry, Max; Krstic, Marjan; Mack, Fabian; Majumdar, Sourav; Nguyen, Brian D.; Parker, Shane M.; Pauly, Fabian; Pausch, Ansgar; Perlt, Eva; Phun, Gabriel S.; Rajabi, Ahmadreza; Rappoport, Dmitrij; Samal, Bibek; Schrader, Tim; Sharma, Manas; Tapavicza, Enrico; Tress, Robert S.; Voora, Vamsee; Wodynski, Artur; Yu, Jason M.; Zerulla, Benedikt; Furche, Filipp; Haettig, Christof; Sierka, Marek; Tew, David P.; Weigend, Florian

Implementation of the self-consistent phonons method with ab initio potentials (AI-SCP)

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-05-15

PREAI

Schiltz, Colin; Rappoport, Dmitrij; Mandelshtam, Vladimir A.

Enzyme Substrate Prediction from Three-Dimensional Feature Representations Curves

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-02-20

OAAI

Rappoport, Dmitrij; Jinich, Adrian

Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computations

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2023-01-13

OAAI

Rappoport, Dmitrij; Bekoe, Samuel; Mohanam, Luke Nambi; Le, Scott; George, Naje'; Shen, Ziyue; Furche, Filipp

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

IF15.6

2022-09-08

PREAI

Chung, Amanda B.; Rappoport, Dmitrij; Ziller, Joseph W.; Cramer, Roger E.; Furche, Filipp; Evans, William J.

Property-optimized Gaussian basis sets for lanthanides

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-09-22

OAAI

Rappoport, Dmitrij

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-05-13

815

OAAI

Balasubramani, Sree Ganesh; Chen, Guo P.; Coriani, Sonia; Diedenhofen, Michael; Frank, Marius S.; Franzke, Yannick J.; Furche, Filipp; Grotjahn, Robin; Harding, Michael E.; Haettig, Christof; Hellweg, Arnim; Helmich-Paris, Benjamin; Holzer, Christof; Huniar, Uwe; Kaupp, Martin; Khah, Alireza Marefat; Khani, Sarah Karbalaei; Mueller, Thomas; Mack, Fabian; Nguyen, Brian D.; Parker, Shane M.; Perlt, Eva; Rappoport, Dmitrij; Reiter, Kevin; Roy, Saswata; Rueckert, Matthias; Schmitz, Gunnar; Sierka, Marek; Tapavicza, Enrico; Tew, David P.; van Wuellen, Christoph; Voora, Vamsee K.; Weigend, Florian; Wodynski, Artur; Yu, Jason M.

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-06-04

OAAI

Rappoport, Dmitrij; Aspuru-Guzik, Alan

Charge Transport through Self-Assembled Monolayers of Monoterpenoids

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2019-05-08

PREAI

Cafferty, Brian J.; Yuan, Li; Baghbanzadeh, Mostafa; Rappoport, Dmitrij; Beyzavi, M. Hassan; Whitesides, George M.

Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling

ACS NANO

IF16

2018-06-19

PREAI

Sawaya, Nicolas P. D.; Rappoport, Dmitrij; Tabor, Daniel P.; Aspuru-Guzik, Alan

Quadratic Response Properties from TDDFT: Trials and Tribulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-12-28

OAAI

Parker, Shane M.; Rappoport, Dmitrij; Furche, Filipp

Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol)

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2017-05-24

PREAI

Baghbanzadeh, Mostafa; Bowers, Carleen M.; Rappoport, Dmitrij; Zaba, Tomasz; Yuan, Li; Kang, Kyungtae; Liao, Kung-Ching; Gonidec, Mathieu; Rothemund, Philipp; Cyganik, Piotr; Aspuru-Guzik, Alan; Whitesides, George M.

Tunneling across SAMs Containing Oligophenyl Groups

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2016-05-18

OAAI

Bowers, Carleen M.; Rappoport, Dmitrij; Baghbanzadeh, Mostafa; Simeone, Felice C.; Liao, Kung-Ching; Semenov, Sergey N.; Zaba, Tomasz; Cyganik, Piotr; Aspuru-Guzik, Alan; Whitesides, George M.

Charge Tunneling along Short Oligoglycine Chains

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2015-10-09

OAAI

Baghbanzadeh, Mostafa; Bowers, Carleen M.; Rappoport, Dmitrij; Zaba, Tomasz; Gonidec, Mathieu; Al-Sayah, Mohammad H.; Cyganik, Piotr; Aspuru-Guzik, Alan; Whitesides, George M.

研究方向