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K

Katharina Bogusławski

Nicolaus Copernicus University

26H指数
78论文数
2.1K被引数
收录论文 32
发表时间
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DAISpY: A domain assignment and interface solution in pYthon for charge-transfer analysisDAISpY：一种用于电荷转移分析的Python域分配和界面求解方案
errComputer Physics Communications
IF3.4
err2026-08-01
err0
PREAI
errSzczuczko, Julia; Szczuczko, Lena; Boguslawski, Katharina
err分享
err收藏
A Flexible; Automated; and Basis-Set-Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wave Functions and Its Application to Inter- and Intramolecular Cases一种灵活、自动化且基组无关的基于域的电荷转移分解方法，用于关联波函数及其在分子间和分子内情况的应用
errThe Journal of Physical Chemistry Letters
IF0
err2026-05-22
err0
PREAI
errLena Szczuczko; Julia Szczuczko; Marta Gałyńska; Katharina Boguslawski
err分享
err收藏
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the π-Linker of Carbazole-Based Systems
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-12-01
err0
PREAI
errPandey, Ram Dhari; Galynska, Marta; Boguslawski, Katharina; Tecmer, Pawel
err分享
err收藏
Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations; Molecular Orbitals; and Basis Set Sizes从运动方程冻结对型耦合簇方法得到的电子亲和能及其对单激发、分子轨道和基组尺寸的依赖性
errJournal of Chemical Theory and Computation
IF5.5
err2025-10-06
err0
errOAAI
errSaman Behjou; Paweł Tecmer; Katharina Boguslawski
err分享
err收藏
Expectation Value-pCCD-Based Methods for Single-Electron Properties基于期望值-pCCD方法用于单电子性质
errThe Journal of Physical Chemistry A
IF0
err2025-07-16
err0
errOAAI
errRahul Chakraborty; Somayeh Ahmadkhani; Julian Świerczyński; Katharina Boguslawski; Paweł Tecmer
err分享
err收藏
Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light Emitters基于冻结对型pCCD方法及其双电离变体预测原型B-N掺杂发光体的性质
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-05-14
err0
errOAAI
errPandey, Ram Dhari; de Moraes, Matheus Morato F.; Boguslawski, Katharina; Tecmer, Pawel
err分享
err收藏
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods基于pCCD方法的简单且高效的计算轨道能量和成对轨道能量的计算策略
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-12
err0
errOAAI
errJahani, Seyedehdelaram; Ahmadkhani, Somayeh; Boguslawski, Katharina; Tecmer, Pawel
err分享
err收藏
Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD plus S Approaches for the Efficient and Reliable Modeling of Excited State Properties
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-20
err1
errOAAI
errAhmadkhani, Somayeh; Boguslawski, Katharina; Tecmer, Pawel
err分享
err收藏
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-29
err1
errOAAI
errChakraborty, Rahul; de Moraes, Matheus Morato F.; Boguslawski, Katharina; Nowak, Artur; Swierczynnski, Julian; Tecmer, Pawel
err分享
err收藏
Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-16
err1
errOAAI
errGalynska, Marta; Boguslawski, Katharina
err分享
err收藏
PyBEST: Improved functionality and enhanced performance
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2024-04-01
err8
errOAAI
errBoguslawski, Katharina; Brzek, Filip; Chakraborty, Rahul; Cieslak, Kacper; Jahani, Seyedehdelaram; Leszczyk, Aleksandra; Nowak, Artur; Sujkowski, Emil; Swierczynski, Julian; Ahmadkhani, Somayeh; Kedziera, Dariusz; Kriebel, Maximilian H.; Zuchowski, Piotr Szymon; Tecmer, Pawel
err分享
err收藏
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-02
err2
errOAAI
errKriebel, Maximilian H.; Tecmer, Pawel; Galynska, Marta; Leszczyk, Aleksandra; Boguslawski, Katharina
err分享
err收藏
Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-12-29
err25
errOAAI
errLeszczyk, Aleksandra; Mate, Mihaly; Legeza, Oers; Boguslawski, Katharina
err分享
err收藏
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physicsPythonic黑盒电子结构工具 (PyBEST)。用于化学和物理之间接口的电子结构计算的开源Python平台
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2021-07-01
err22
errOAAI
errBoguslawski, Katharina; Leszczyk, Aleksandra; Nowak, Artur; Brzek, Filip; Zuchowski, Piotr Szymon; Kedziera, Dariusz; Tecmer, Pawel
err分享
err收藏
Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-02-23
err25
errOAAI
errNowak, Artur; Legeza, Ors; Boguslawski, Katharina
err分享
err收藏
Open-shell extensions to closed-shell pCCD
errCHEMICAL COMMUNICATIONS
IF4.2
err2021-01-01
err20
PREAI
errBoguslawski, Katharina
err分享
err收藏
Benchmarking the Accuracy of Seniority-Zero Wave Function Methods for Noncovalent Interactions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-05-28
err20
errOAAI
errBrzek, Filip; Boguslawski, Katharina; Tecmer, Pawel; Zuchowski, Piotr Szymon
err分享
err收藏
Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-12-07
err39
errOAAI
errBoguslawski, Katharina
err分享
err收藏
Targeting excited states in all-trans polyenes with electron-pair states (vol 145, 234105, 2016)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-10-05
err23
errOAAI
errBoguslawski, Katharina
err分享
err收藏
Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-10-03
err32
errOAAI
errBoguslawski, Katharina; Tecmer, Pawel
err分享
err收藏

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