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Paul Geerlings

Vrije Universiteit Brussel

68H指数
674论文数
2.6W被引数
收录论文 143
发表时间
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A Statistical Theory of Reactivity Based on Molecular Orbitals Participation and its Application to Organic Reactions基于分子轨道参与性的活性统计理论及其在有机反应中的应用
errPhys. Chem. Chem. Phys.
IF2.9
err2025-08-11
err0
PREAI
errJavier Oller; Paul Geerlings; Frank De Proft; Pablo Jaque
err分享
err收藏
Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-02-04
err0
PREAI
errWang, Bin; Geerlings, Paul; Heidar-Zadeh, Farnaz; Ayers, Paul W.; De Proft, Frank
err分享
err收藏
Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-27
err3
PREAI
errEeckhoudt, Jochen; Alonso, Mercedes; Geerlings, Paul; De Proft, Frank
err分享
err收藏
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies用二阶分析方法扩展概念密度泛函理论的范围
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-04
err4
PREAI
errWang, Bin; Geerlings, Paul; Liu, Shubin; De Proft, Frank
err分享
err收藏
Temperature and external fields in conceptual density functional theory
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err0
errOAAI
errFranco-Perez, Marco; Heidar-Zadeh, Farnaz; Ayers, Paul W.; De Proft, Frank; Vela, Alberto; Gazquez, Jose L.; Geerlings, Paul
err分享
err收藏
Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-18
err8
errOAAI
errWang, Bin; Geerlings, Paul; Van Alsenoy, Christian; Heider-Zadeh, Farnaz; Ayers, Paul W.; De Proft, Frank
err分享
err收藏
Properties of the density functional response kernels and its implications on chemistry
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-09-15
err11
PREAI
errFias, Stijn; Ayers, Paul W.; De Proft, Frank; Geerlings, Paul
err分享
err收藏
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
errPHARMACEUTICALS
IF4.8
err2022-09-06
err22
errOAAI
errGeerlings, Paul
err分享
err收藏
External fields in conceptual density functional theory
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-08-22
err17
errOAAI
errGeerlings, Paul; De Proft, Frank
err分享
err收藏
Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms
errCHEMICAL SCIENCE
IF7.4
err2022-01-01
err11
errOAAI
errEeckhoudt, J.; Bettens, T.; Geerlings, P.; Cammi, R.; Chen, B.; Alonso, M.; De Proft, F.
err分享
err收藏
Extending conceptual DFT to include external variables: the influence of magnetic fields
errCHEMICAL SCIENCE
IF7.4
err2022-01-01
err11
errOAAI
errFrancotte, Robin; Irons, Tom J. P.; Teale, Andrew M.; de Proft, Frank; Geerlings, Paul
err分享
err收藏
A Combined Experimental/Quantum-Chemical Study of Tetrel, Pnictogen, and Chalcogen Bonds of Linear Triatomic Molecules线性三原子分子的Tetrel，Pnictogen和硫属元素键的实验/量子化学组合研究
errMOLECULES
IF4.6
err2021-11-09
err8
errOAAI
errDe Vleeschouwer, Freija; De Proft, Frank; Ergun, Ozge; Herrebout, Wouter; Geerlings, Paul
err分享
err收藏
Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations
errJOURNAL OF ORGANIC CHEMISTRY
IF3.6
err2021-05-14
err6
PREAI
errBettens, Tom; Eeckhoudt, Jochen; Hoffmann, Marvin; Alonso, Mercedes; Geerlings, Paul; Dreuw, Andreas; De Proft, Frank
err分享
err收藏
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective (vol 142, pg 10102, 2020)
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2021-03-24
err0
errOAAI
errStuyver, Thijs; De Proft, Frank; Geerlings, Paul; Shaik, Sason
err分享
err收藏
Mechanochemically Triggered Topology Changes in Expanded Porphyrins
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2021-01-18
err10
errOAAI
errBettens, Tom; Hoffmann, Marvin; Alonso, Mercedes; Geerlings, Paul; Dreuw, Andreas; De Proft, Frank
err分享
err收藏
Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2020-09-06
err20
errOAAI
errBettens, Tom; Pan, Sudip; De Proft, Frank; Frenking, Gernot; Geerlings, Paul
err分享
err收藏
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2020-05-05
err37
errOAAI
errStuyver, Thijs; De Proft, Frank; Geerlings, Paul; Shaik, Sason
err分享
err收藏
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations
errCHEMICAL SCIENCE
IF7.4
err2020-01-01
err22
errOAAI
errBettens, Tom; Alonso, Mercedes; Geerlings, Paul; De Proft, Frank
err分享
err收藏
Lithium- and sodium-ion transport properties of Li2Ti6O13, Na2Ti6O13 and Li2Sn6O13
errJOURNAL OF SOLID STATE CHEMISTRY
IF3.5
err2019-11-01
err14
PREAI
errZulueta, Yohandys A.; Geerlings, Paul; Tielens, Frederik; Minh Tho Nguyen
err分享
err收藏
Influence of Oxygen-Sulfur Exchange on the Structural, Electronic, and Stability Properties of Alkali Hexastannates
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2019-09-18
err8
PREAI
errZulueta, Yohandys A.; Geerlings, Paul; Tielens, Frederik; Minh Tho Nguyen
err分享
err收藏

研究方向

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合作学者
合作期刊
B
Bert M. Weckhuysen
H 指数: 134 · 论文数: 1.2K
R
Roald Hoffmann
H 指数: 131 · 论文数: 1.0K
G
Gernot Frenking
H 指数: 116 · 论文数: 1.4K
R
Rutger A. van Santen
H 指数: 111 · 论文数: 1.2K
S
Sason Shaik
H 指数: 110 · 论文数: 807
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