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G

Gerald Knizia

pennsylvania commonwealth system of higher education (pcshe)

32H指数
60论文数
1.4W被引数
收录论文 31
发表时间
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Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-02-08
err28
errOAAI
errSenjean, Bruno; Sen, Souloke; Repisky, Michal; Knizia, Gerald; Visscher, Lucas
err分享
err收藏
Molecular integrals from Fast Fourier Transforms (FFT) instead of recurrences: The McMurchie-Davidson case来自快速傅立叶变换 (FFT) 而不是递归的分子积分: mcmurchie-davidson案例
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-06-17
err3
errOAAI
errPeels, Mieke; Knizia, Gerald
err分享
err收藏
Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-02-10
err13
PREAI
errPeels, Mieke; Knizia, Gerald
err分享
err收藏
σ-Noninnocence: Masked Phenyl-Cation Transfer at Formal NiIV
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2019-07-15
err37
errOAAI
errSteen, Jelte S.; Knizia, Gerald; Klein, Johannes E. M. N.
err分享
err收藏
The Pentagonal-Pyramidal Hexamethylbenzene Dication: Many Shades of Coordination Chemistry at Carbon五角锥形六甲基苯二: 碳上配位化学的许多阴影
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2018-03-09
err20
errOAAI
errKlein, Johannes E. M. N.; Havenith, Remco W. A.; Knizia, Gerald
err分享
err收藏
Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J plus X Approximation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-01-03
err13
errOAAI
errBienvenu, Alyssa V.; Knizia, Gerald
err分享
err收藏
Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Moller-Plesset perturbation theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-12-04
err23
PREAI
errGyoerffy, Werner; Knizia, Gerald; Werner, Hans-Joachim
err分享
err收藏
C(sp3)-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?亚乙烯基金 (I) 配合物活化C(sp3)-H键: 协调的异步或逐步过程？
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2017-10-19
err30
PREAI
errKlein, Johannes E. M. N.; Knizia, Gerald; Comprido, Laura Nunes dos Santos; Kaestner, Johannes; Hashmi, A. Stephen K.
err分享
err收藏
Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand (vol 56, pg 11129, 2017)
errINORGANIC CHEMISTRY
IF4.7
err2017-10-13
err1
errOAAI
errChing, Wei-Min; Zhou, Ang; Klein, Johannes E. M. N.; Fan, Ruixi; Knizia, Gerald; Cramer, Christopher J.; Guo, Yisong; Que, Lawrence, Jr.
err分享
err收藏
Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand
errINORGANIC CHEMISTRY
IF4.7
err2017-08-31
err33
errOAAI
errChing, Wei-Min; Zhou, Ang; Klein, Johannes E. M. N.; Fan, Ruixi; Knizia, Gerald; Cramer, Christopher J.; Guo, Yisong; Que, Lawrence, Jr.
err分享
err收藏
Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-08-29
err160
errOAAI
errSayfutyarova, Elvira R.; Sun, Qiming; Chan, Garnet Kin-Lic; Knizia, Gerald
err分享
err收藏
On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2017-07-19
err38
PREAI
errComprido, Laura Nunes dos Santos; Klein, Johannes E. M. N.; Knizia, Gerald; Kaestner, Johannes; Hashmi, A. Stephen K.
err分享
err收藏
Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-01-31
err62
errOAAI
errSharma, Sandeep; Knizia, Gerald; Guo, Sheng; Alavi, Ali
err分享
err收藏
Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to -Backbond
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2016-01-28
err55
PREAI
errComprido, Laura Nunes dos Santos; Klein, Johannes E. M. N.; Knizia, Gerald; Kaestner, Johannes; Hashmi, A. Stephen K.
err分享
err收藏
Electron Flow in Reaction Mechanisms-Revealed from First Principles反应机理中的电子流-从第一性原理中揭示
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2015-03-03
err354
PREAI
errKnizia, Gerald; Klein, Johannes E. M. N.
err分享
err收藏
Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-01-13
err137
PREAI
errWerner, Hans-Joachim; Knizia, Gerald; Krause, Christine; Schwilk, Max; Dornbach, Mark
err分享
err收藏
Fe or Fe-NO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]--Catalyzed Cloke-Wilson Rearrangement
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2014-05-09
err34
PREAI
errKlein, Johannes E. M. N.; Knizia, Gerald; Miehlich, Burkhard; Kaestner, Johannes; Plietker, Bernd
err分享
err收藏
Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
errPHYSICAL REVIEW B
IF3.7
err2014-04-28
err59
errOAAI
errChen, Qiaoni; Booth, George H.; Sharma, Sandeep; Knizia, Gerald; Chan, Garnet Kin-Lic
err分享
err收藏
The Electronic Ground State of [Fe(CO)3(NO)]-: A Spectroscopic and Theoretical Study
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2014-01-30
err58
PREAI
errKlein, Johannes E. M. N.; Miehlich, Burkhard; Holzwarth, Michael S.; Bauer, Matthias; Milek, Magdalena; Khusniyarov, Marat M.; Knizia, Gerald; Werner, Hans-Joachim; Plietker, Bernd
err分享
err收藏
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2013-10-17
err835
errOAAI
errKnizia, Gerald
err分享
err收藏

研究方向

暂时未获取到该数据
合作学者
合作期刊
L
Lawrence Que
H 指数: 116 · 论文数: 824
A
A. Stephen K. Hashmi
H 指数: 113 · 论文数: 1.5K
C
Christopher J. Cramer
H 指数: 110 · 论文数: 864
K
Kirk A. Peterson
H 指数: 77 · 论文数: 403
G
Garnet Kin‐Lic Chan
H 指数: 67 · 论文数: 351
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