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K

Kai Trepte

central michigan university

14H指数
60论文数
777被引数
收录论文 19
发表时间
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Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry BreakingPerdew-zunger自相互作用校正的集合概括: 摆脱多重最小值和对称性破坏的方法
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-14
err1
errOAAI
errSchwalbe, Sebastian; Schulze, Wanja Timm; Trepte, Kai; Lehtola, Susi
err分享
err收藏
Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-04-24
err5
errOAAI
errSchulze, Wanja Timm; Schwalbe, Sebastian; Trepte, Kai; Croy, Alexander; Kortus, Jens; Graefe, Stefanie
err分享
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How good are recent density functionals for ground and excited states of one-electron systems?单电子系统的基态和激发态的最新密度泛函有多好？
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-11-07
err10
errOAAI
errSchwalbe, Sebastian; Trepte, Kai; Lehtola, Susi
err分享
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Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-04-27
err8
errOAAI
errTrepte, Kai; Voss, Johannes
err分享
err收藏
Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking化学键理论作为自相互作用校正解决方案的指南: 多个局部最小值和对称性破坏
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-12-13
err8
errOAAI
errTrepte, Kai; Schwalbe, Sebastian; Liebing, Simon; Schulze, Wanja T.; Kortus, Jens; Myneni, Hemanadhan; Ivanov, Aleksei V.; Lehtola, Susi
err分享
err收藏
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2021-08-18
err10
errOAAI
errBrown, Kristopher; Maimaiti, Yasheng; Trepte, Kai; Bligaard, Thomas; Voss, Johannes
err分享
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Testing Self-Interaction Correction for Molecules in Solution
errADVANCED ENGINEERING MATERIALS
IF3.3
err2021-07-31
err0
errOAAI
errKraus, Jakob; Schwalbe, Sebastian; Trepte, Kai; Kortus, Jens
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porE: A code for deterministic and systematic analyses of porosities
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2021-01-28
err6
PREAI
errTrepte, Kai; Schwalbe, Sebastian
err分享
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PyFLOSIC: Python-based Fermi-Lowdin orbital self-interaction correction
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-08-24
err20
errOAAI
errSchwalbe, Sebastian; Fiedler, Lenz; Kraus, Jakob; Kortus, Jens; Trepte, Kai; Lehtola, Susi
err分享
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Interpretation and Automatic Generation of Fermi-Orbital Descriptors
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2019-09-10
err31
errOAAI
errSchwalbe, Sebastian; Trepte, Kai; Fiedler, Lenz; Johnson, Alex, I; Kraus, Jakob; Hahn, Torsten; Peralta, Juan E.; Jackson, Koblar A.; Kortus, Jens
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Stretched or noded orbital densities and self-interaction correction in density functional theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-05-01
err58
errOAAI
errShahi, Chandra; Bhattarai, Puskar; Wagle, Kamal; Santra, Biswajit; Schwalbe, Sebastian; Hahn, Torsten; Kortus, Jens; Jackson, Koblar A.; Peralta, Juan E.; Trepte, Kai; Lehtola, Susi; Nepal, Niraj K.; Myneni, Hemanadhan; Neupane, Bimal; Adhikari, Santosh; Ruzsinszky, Adrienn; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra R.; Perdew, John P.
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Analytic atomic gradients in the fermi-lowdin orbital self-interaction correction
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2018-12-27
err22
PREAI
errTrepte, Kai; Schwalbe, Sebastian; Hahn, Torsten; Kortus, Jens; Kao, Der-You; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra R.; Withanage, Kushantha P. K.; Peralta, Juan E.; Jackson, Koblar A.
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Fermi-Lowdin orbital self-interaction correction to magnetic exchange couplings
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-10-22
err40
errOAAI
errJoshi, Rajendra P.; Trepte, Kai; Withanage, Kushantha P. K.; Sharkas, Kamal; Yamamoto, Yoh; Basurto, Luis; Zope, Rajendra R.; Baruah, Tunna; Jackson, Koblar A.; Peralta, Juan E.
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Fermi-Lowdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation费米-洛丁轨道自相互作用校正的密度泛函理论: 电离势和形成焓
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2018-10-11
err41
PREAI
errSchwalbe, Sebastian; Hahn, Torsten; Liebing, Simon; Trepte, Kai; Kortus, Jens
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On the Question of the Total Energy in the Fermi-Lowdin Orbital Self-Interaction Correction Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-07-09
err26
errOAAI
errWithanage, Kushantha P. K.; Trepte, Kai; Peralta, Juan E.; Baruah, Tunna; Zope, Rajendra; Jackson, Koblar A.
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Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
errCOMPUTATIONAL MATERIALS SCIENCE
IF3.3
err2017-06-01
err3
errOAAI
errSchwalbe, Sebastian; Gruber, Thomas; Trepte, Kai; Taubert, Franziska; Mertens, Florian; Kortus, Jens
err分享
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Ni∥ formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties
errDALTON TRANSACTIONS
IF3.3
err2017-01-01
err7
PREAI
errRuehlig, Karoline; Abylaikhan, Akerke; Aliabadi, Azar; Kataev, Vladislav; Liebing, Simon; Schwalbe, Sebastian; Trepte, Kai; Ludt, Christian; Kortus, Jens; Buechner, Bernd; Rueffer, Tobias; Lang, Heinrich
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Electronic and magnetic properties of ConMom nanoclusters from density functional calculations (n plus m = x and 2 ≤ x ≤ 6 atoms)
errPHYSICAL REVIEW B
IF3.7
err2015-04-20
err15
errOAAI
errLiebing, Simon; Martin, Claudia; Trepte, Kai; Kortus, Jens
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Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry - the Harvard Clean Energy Project来自高通量量子化学的高性能有机光伏的主要候选者-哈佛清洁能源项目
errENERGY & ENVIRONMENTAL SCIENCE
IF30.8
err2014-01-01
err226
errOAAI
errHachmann, Johannes; Olivares-Amaya, Roberto; Jinich, Adrian; Appleton, Anthony L.; Blood-Forsythe, Martin A.; Seress, Laszlo R.; Roman-Salgado, Carolina; Trepte, Kai; Atahan-Evrenk, Sule; Er, Sueleyman; Shrestha, Supriya; Mondal, Rajib; Sokolov, Anatoliy; Bao, Zhenan; Aspuru-Guzik, Alan
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Zhenan Bao 封面图
Zhenan Bao (Zhenan Bao)
H 指数: 221 · 论文数: 1.2K
A
Alán Aspuru‐Guzik
H 指数: 114 · 论文数: 936
J
John P. Perdew
H 指数: 113 · 论文数: 553
T
Thomas Bligaard
H 指数: 74 · 论文数: 194
H
Heinrich Lang
H 指数: 57 · 论文数: 1.5K
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