Walter Thiel - Publications, H-index & Citations

Walter Thiel

Max Planck Society

106H指数

1.3K论文数

5.7W被引数

收录论文 262

发表时间

Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance 合理的优先策略允许设计克服抗生素耐药性的大环内酯类衍生物

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2021-11-08

OAAI

Koenig, Gerhard; Sokkar, Pandian; Pryk, Niclas; Heinrich, Sascha; Moeller, David; Cimicata, Giuseppe; Matzov, Donna; Dietze, Pascal; Thiel, Walter; Bashan, Anat; Bandow, Julia Elisabeth; Zuegg, Johannes; Yonath, Ada; Schulz, Frank; Sanchez-Garcia, Elsa

Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO2 (110) Surface by First-Principles Calculations 通过第一性原理计算在金红石TiO2 (110) 表面上探讨光催化氮还原为氨

ACS CATALYSIS

IF13.1

2019-08-29

PREAI

Xie, Xiao-Ying; Xiao, Pin; Fang, Wei-Hai; Cui, Ganglong; Thiel, Walter

QM/MM study of the taxadiene synthase mechanism 紫杉二烯合酶机制的QM/MM研究

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2019-05-06

PREAI

van Rijn, Jeaphianne P. M.; Escorcia, Andres M.; Thiel, Walter

Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1 细胞色素P450 2E1对Thr303在乙醇氧化中的指导作用的机理见解

ACS CATALYSIS

IF13.1

2019-04-18

PREAI

Lu, Qianqian; Song, Jinshuai; Wu, Peng; Li, Chunsen; Thiel, Walter

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections 具有正交化和色散校正的半经验量子化学方法

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-02-08

OAAI

Dral, Pavlo O.; Wu, Xin; Thiel, Walter

Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation 忽略双原子微分重叠逼近的从头算分子积分大数据分析

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2018-12-14

OAAI

Wu, Xin; Dral, Pavlo O.; Koslowski, Axel; Thiel, Walter

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes 基于简单溶质的水合自由能的有和没有Drude振荡器模型的QM/MM模拟的比较

MOLECULES

IF4.6

2018-10-19

OAAI

Koenig, Gerhard; Pickard, Frank C.; Huang, Jing; Thiel, Walter; MacKerell, Alexander D., Jr.; Brooks, Bernard R.; York, Darrin M.

Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes 可见光介导的铜催化酚类与炔烃偶联反应的机理

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2018-10-16

PREAI

Xiao, Pin; Li, Chun-Xiang; Fang, Wei-Hai; Cui, Ganglong; Thiel, Walter

Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine 吡嗪，s-三嗪和s-四嗪的平衡结构

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2018-08-28

PREAI

Breidung, Juergen; Thiel, Walter

Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer 自旋翻转扩展构型相互作用单方法的解析梯度和导数耦合: 理论，实现和在质子转移中的应用

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-06-27

OAAI

Liu, Jie; Koslowski, Axel; Thiel, Walter

ExoMOL line lists - XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K ExoMOL行列表-XXIX。高达1200 K的氯甲烷的旋转振动光谱

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

IF4.8

2018-06-11

OAAI

Owens, A.; Yachmenev, A.; Thiel, W.; Fateev, A.; Tennyson, J.; Yurchenko, S. N.

Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory 使用基于域的对自然轨道耦合簇理论，实现具有大QM区域的精确QM/MM反应屏障

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2018-06-08

OAAI

Bistoni, Giovanni; Polyak, Iakov; Sparta, Manuel; Thiel, Walter; Neese, Frank

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics 激发态动力学的半经验量子化学正交化校正方法的有效实现

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-04-20

OAAI

Liu, Jie; Thiel, Walter

QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role QM/MM研究与DNA双链体连接的偶氮苯发色团的光异构化动力学: 局部未配对核碱基起着至关重要的作用

CHEMISTRY-AN ASIAN JOURNAL

IF3.3

2018-03-07

OAAI

Wu, Dan; Wang, Ya-Ting; Fang, Wei-Hai; Cui, Ganglong; Thiel, Walter

Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes 半夹心钌卡宾配合物连接内炔烃的反式氢化和宝石氢化

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2018-02-16

113

PREAI

Guthertz, Alexandre; Leutzsch, Markus; Wolf, Lawrence M.; Gupta, Puneet; Rummelt, Stephan M.; Goddard, Richard; Fares, Christophe; Thiel, Walter; Fuerstner, Alois

Molecular dynamics study of taxadiene synthase catalysis 紫杉二烯合酶催化的分子动力学研究

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2018-02-15

PREAI

Escorcia, Andres M.; van Rijn, Jeaphianne P. M.; Cheng, Gui-Juan; Schrepfer, Patrick; Brueck, Thomas B.; Thiel, Walter

Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways B(C6F5)3催化的1，2-二醇选择性脱氧的计算研究: 环状和非环状途径

ACS CATALYSIS

IF13.1

2018-01-26

PREAI

Cheng, Gui-Juan; Drosos, Nikolaos; Morandi, Bill; Thiel, Walter