Willem-Jan van Zeist

Willem-Jan van Zeist
PBL Netherlands Environmental Assessment Agency · KLE

About

50
Publications
18,040
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
2,076
Citations
Citations since 2016
30 Research Items
1649 Citations
20162017201820192020202120220100200300400
20162017201820192020202120220100200300400
20162017201820192020202120220100200300400
20162017201820192020202120220100200300400
Additional affiliations
July 2006 - October 2010
Vrije Universiteit Amsterdam
Position
  • PhD Student

Publications

Publications (50)
Article
Full-text available
We have quantum chemically investigated how methyl substituents affect the stability of alkyl radicals Me m H 3‐m C • and the corresponding Me m H 3‐m C–X bonds (X = H, CH 3 , OH; m = 0 ‐ 3) using density functional theory at M06‐2X/TZ2P. The state‐of‐the‐art in physical organic chemistry is that alkyl radicals are stabilized upon an increase in th...
Article
Full-text available
We have quantum chemically investigated how methyl substituents affect the stability of alkyl radicals Me m H 3‐m C • and the corresponding Me m H 3‐m C–X bonds (X = H, CH 3 , OH; m = 0 ‐ 3) using density functional theory at M06‐2X/TZ2P. The state‐of‐the‐art in physical organic chemistry is that alkyl radicals are stabilized upon an increase in th...
Article
Full-text available
The human-earth system is confronted with the challenge of providing a range of resources for a growing and more prosperous world population while simultaneously reducing environmental degradation. The sustainable development goals and the planetary boundaries define targets to manage this challenge. Many of these are linked to the land system, suc...
Article
Full-text available
The C–X bond activation (X = H, C) of a series of substituted C(n°)–H and C(n°)–C(m°) bonds with C(n°) and C(m°) = H3C– (methyl, 0°), CH3H2C– (primary, 1°), (CH3)2HC– (secondary, 2°), (CH3)3C– (tertiary, 3°) by palladium were investigated using relativistic dispersion‐corrected density functional theory at ZORA‐BLYP‐D3(BJ)/TZ2P. We pinpoint the eff...
Article
Full-text available
Earlier studies have noted potential adverse impacts of land-related emissions mitigation strategies on food security, particularly due to food price increases—but without distinguishing these strategies’ individual effects under different conditions. Using six global agroeconomic models, we show the extent to which three factors—non-CO2 emissions...
Article
Full-text available
Ambitious area-based conservation targets are at the forefront of the post-2020 biodiversity conservation agenda. However, implementing such targets cannot be done without accounting for the increasing demand for farmland products, the main driver of biodiversity loss worldwide. Here, we analyze the expected conservation gains and farming opportuni...
Preprint
The SSP (Shared Socio-economic Pathways) scenarios are intensively used in climate and environmental research to explore uncertain future developments and possible response strategies. This paper briefly describes an update of the SSP scenarios generated by the IMAGE 3.2 model. The paper presents the changes in method and key scenario updates. As s...
Preprint
Full-text available
Agriculture, Forestry and Other Land-use (AFOLU) are thought to play a vital role in long-term GHG emissions reduction, especially for their importance in non-CO2 emissions, bioenergy supply and carbon sequestration realized by afforestation. Several studies have noted potential adverse impacts of land-related emissions mitigation on food security,...
Article
Full-text available
Increased efforts are required to prevent further losses to terrestrial biodiversity and the ecosystem services that it provides1,2. Ambitious targets have been proposed, such as reversing the declining trends in biodiversity³; however, just feeding the growing human population will make this a challenge⁴. Here we use an ensemble of land-use and bi...
Article
Historical increases in agricultural production were achieved predominantly by large increases in agricultural productivity. Intensification of crop and livestock production also plays a key role in future projections of agricultural land use. Here, we assess and discuss projections of crop yields by global agricultural land-use and integrated asse...
Preprint
Global biodiversity is projected to further decline under a wide range of future socio-economic development pathways, even in sustainability oriented scenarios. This raises the question how biodiversity can be put on a path to recovery, the core challenge for the CBD post-2020 global biodiversity framework. We designed two contrasting, ambitious gl...
Article
Global economic models have been increasingly used to project food and agricultural developments for long term-time horizons, but food security aspects have often been limited to food availability projections. In this paper, we propose a broader framework to explore the future of food and nutrition security with a focus on food availability, food a...
Article
Full-text available
Scenario‐based biodiversity modelling is a powerful approach to evaluate how possible future socio‐economic developments may affect biodiversity. Here, we evaluated the changes in terrestrial biodiversity intactness, expressed by the mean species abundance (MSA) metric, resulting from three of the shared socio‐economic pathways (SSPs) combined with...
Article
Afforestation is considered a cost‐effective and readily available climate change mitigation option. In recent studies afforestation is presented as a major solution to limit climate change. However, estimates of afforestation potential vary widely. Moreover, the risks in global mitigation policy and the negative trade‐offs with food security are o...
Article
Full-text available
Land use is at the core of various sustainable development goals. Long-term climate foresight studies have structured their recent analyses around five socio-economic pathways (SSPs), with consistent storylines of future macroeconomic and societal developments; however, model quantification of these scenarios shows substantial heterogeneity in land...
Article
Full-text available
Food insecurity can be directly exacerbated by climate change due to crop-production-related impacts of warmer and drier conditions that are expected in important agricultural regions. However, efforts to mitigate climate change through comprehensive, economy-wide GHG emissions reductions may also negatively affect food security, due to indirect im...
Article
Full-text available
Systematic model inter-comparison helps to narrow discrepancies in the analysis of the future impact of climate change on agricultural production. This paper presents a set of alternative scenarios by five global climate and agro-economic models. Covering integrated assessment (IMAGE), partial equilibrium (CAPRI, GLOBIOM, MAgPIE) and computable gen...
Preprint
Full-text available
Unless actions are taken to reduce multiple anthropogenic pressures, biodiversity is expected to continue declining at an alarming rate. Models and scenarios can be used to help design the pathways that sustain a thriving nature and its ability to contribute to people. This approach has so far been hampered by the complexity associated with combini...
Article
Our aim is to understand the electronic and steric factors that determine the activity and selectivity of transition-metal catalysts for cross-coupling reactions. To this end, we have used the activation strain model to quantum-chemically analyze the activity of catalyst complexes d(10)-M(L)(n) toward methane C-H oxidative addition. We studied the...
Article
Full-text available
The methodology for calculating greenhouse gas emissions of the feed production chain is described in detail. Beside using existing guidelines, flexibility is realised by a systematic breakdown of the feed production chain into stages and a standardised method to calculate transport emissions, improved allocation is realized by detailed analysis of...
Article
The bite angle (ligand-metal-ligand angle) is known to greatly influence the activity of catalytically active transition-metal complexes towards bond activation. Here, we have computationally explored how and why the bite angle has such effects in a wide range of prototypical C-X bonds and palladium complexes, using relativistic density functional...
Article
Ferrocene is a popular template in material science due to its exceptional characteristics that offer the ability to optimize the selectivity and activity of catalysts by the addition of carefully selected substituents. In combinatorial catalyst development, the high susceptibility to electrophilic substitution reactions offers the opportunity for...
Article
Herein, we provide an account of the activation strain model of chemical reactivity and its recent applications. In this model, the potential energy surface DeltaE(zeta) along the reaction coordinate zeta is decomposed into the strain DeltaE(strain)(zeta) of the increasingly deformed reactants plus the interaction DeltaE(int)(zeta) between these de...
Article
We respond to a paper by Fernández, Frenking, and Uggerud (FFU: Chem. Eur. J. 2009, 15, 2166) in which they conclude that not steric hindrance but reduced electrostatic attraction and reduced orbital interactions are responsible for the S(N)2 barrier, in particular in the case of more highly substituted substrates, for example, F(-) + C(CH(3))(3)F....
Article
Full-text available
The power of natural selection through survival of the fittest is nature's ultimate tool for the improvement and advancement of species. To apply this concept in catalyst development is attractive and may lead to more rapid discoveries of new catalysts for the synthesis of relevant targets, such as pharmaceuticals. Recent advances in ligand synthes...
Article
Along the series of H-AH(n) bonds, with AH(n) = CH(3), NH(2), OH, and F, the bond dissociation energies show a steady increase as can be expected from the increasing difference in electronegativity along this series. However, in the same series for CH(3)-AH(n) the bond strength first decreases from CH(3)-CH(3) to CH(3)-NH(2) and only thereafter inc...
Article
A study was conducted to demonstrate that the mechanism through which the bite angle affected barrier heights was steric in nature. The observation was based on relativistic density functional theory (DFT) analyses with the ADF program of a series of oxidative insertion reactions of model catalysts Pd, Pd(PH3)2 and Pd[PH2(CH2) NPH2]. An analysis of...
Article
Halide anions X- are known to show a decreasing proton affinity (PA), as X descends in the periodic table along series F, Cl, Br and I. But it is also well-known that, along this series, the halogen atom X becomes less electronegative (or more electropositive). This corresponds to an increasing energy of the valence np atomic orbital (AO) which, so...
Article
Tricarbonylchromium complexes of [5]- and [6]metacyclophane were prepared and the interaction between the Cr(CO)(3) tripod and the cyclophane fragment was evaluated by both an experimental and a theoretical Study. The tricarbonylchromium complex of [5]metacyclophane Could only be obtained in Solution and was characterized by its H-1 NMR spectrum. T...
Article
A systematic analysis of the linkage isomerism of nitriles in half'sandwichfive-membered rhodacycles is presented for 15 nitriles of the general formula RCN. The hitherto elusive transition states connecting the two isomers have been located using advanced DFT methods.
Article
The appearance of a reaction profile or potential energy surface (PES) associated with the reaction path (defined as the path of steepest descent from the saddle point) depends on the choice of reaction coordinate onto which the intrinsic reaction coordinate is projected. This provides one with the freedom, but also the problem, of choosing the opt...
Article
The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential ene...
Article
A phosphaspiropentene is the plausible kinetic product from the addition of dichlorocarbene to a phosphatriafulvene, which rearranges to a novel P-substituted triafulvene. The calculated barrier of 18.6 kcal mol(-1) for this process is consistent with the temperature of -40 degrees C at which this reaction proceeds.

Network

Cited By