J. V. Lenthe

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TURTLE - A gradient VBSCF Program. Theory and Studies of Aromaticity

J. H. van Lenthe, Fokke Dijkstra, Remco W. A. Havenith, 2002 .

Ab initio calculations on first-row transition metal porphyrins. Part 1. Geometrical details, charge distributions and the effects of additional charge

R. Zwaans, J. V. Lenthe, D. D. Boer, 1995 .

A computer modelling study of hydrogen bonds in ligand-β-adrenoceptor complexes: its implications in the deduction of a receptor map

J. V. Lenthe, M. Linschoten, G. W. K. Kranenbarg, 1990 .

The impact of higher polarization functions of second-order dispersion energy. Partial wave expansion and damping phenomenon for He2☆

M. Gutowski, J. V. Lenthe, G. Chałasiński, 1987 .

Valence Bond Theory in Heterocyclic Chemistry

J. V. Lenthe, R. Havenith, R. Broer, 2014 .

A valence bond study of the σ and π aromatic species Al42

J. V. Lenthe, R. Havenith, 2004 .

Aromaticity of bent benzene rings: A VBSCF study

J. V. Lenthe, F. Dijkstra, 1999 .

Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach

J. G. Snijders, J. V. Lenthe, S. Faas, 2000 .

Note on the calculation of analytical Hessians in the zeroth‐order regular approximation (ZORA)

J. V. Lenthe, J. Lingen, 2006 .

Delocalization in valence bond-Hyperconjugation

J. V. Lenthe, R. Havenith, 2009 .

The optimization of MCSCF functions by application of the generalized brillouin theorem: The LiH2 potential energy surface

J. V. Lenthe, P. Ruttink, 1977 .

Hartree—Fock and MCSCF calculations on the cis—trans isomerism of formic acid

J. V. Lenthe, F. B. Duijneveldt, M. M. V. Schaik, 1982 .

Ab initio calculations on weakly bonded systems

J. V. Lenthe, T. V. Dam, L. Kroon-Batenburg, 1984 .

Ruthenium-to-Platinum Interactions in η6,η1 NCN-Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study

G. Koten, A. Spek, J. V. Lenthe, 2010 .

On the dissociation characteristics of H2OH ions and their participation in the H2-catalysed isomerisation of OH to HO

J. V. Lenthe, P. Burgers, P. J. Ruttink, 1987 .

1,3,5-Cyclohexatriene captured in computro; the importance of resonance

J. V. Lenthe, F. Dijkstra, R. Havenith, 2002 .

The generalized Slater–Condon rules

J. V. Lenthe, J. Verbeek, 1991 .

The structure of 2-(diphenylphosphino)phenyllithium: the significance of PLi bonding

J. V. Lenthe, S. Harder, L. Brandsma, 1991 .

A comparison of approaches to estimate the resonance energy

J. V. Lenthe, R. Havenith, L. W. Jenneskens, 2010 .

Bonding in B2 and B2 + : Insights from full configuration interaction and valence bond studies

J. V. Lenthe, R. Havenith, Z. Rashid, 2017 .

Ab-initio calculations on oxomanganese porphyrin chloride. II. An explanation of its reactions with alkenes†

R. Zwaans, J. V. Lenthe, D. D. Boer, 2010 .

Quantum chemical calculations on the electrical double layer at the metal/vacuum interface: Part II. Properties of single crystal surfaces

J. V. Lenthe, J. H. Sluyters, A.L.G. van den Eeden, 1986 .

Quantum chemical calculations on the electrical double layer at the metal/vacuum interface: Part I. Hartree-Fock cluster descriptions

J. V. Lenthe, J. H. Sluyters, A.L.G. van den Eeden, 1986 .

Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

J. V. Lenthe, L. W. Jenneskens, C. Koper, 2008 .

Abinitio calculations on the He–O2 potential energy surface. Hartree–Fock instability of O2

J. V. Lenthe, F. B. Duijneveldt, J. -. Lenthe, 1984 .

On the application of MCSCF models for the calculation of spectroscopic constants for several low lying states of O2

J. V. Lenthe, P. Ruttink, 1981 .

The effect of syn–anti isomerism on the lowest valence transitions of 1,1′-bicyclohexylidene. An ab initio MRDCI investigation

J. V. Lenthe, R. Havenith, L. W. Jenneskens, 1998 .

The lowest valence transitions of 1,1'-bicyclohexylidene and 1,1';4',1'-tercyclohexylidene. An ab initio MRDCI study

J. V. Lenthe, R. Havenith, L. W. Jenneskens, 1997 .

Ab initio calculations on first-row transition metal porphyrins Part 2. Ground state spin multiplicities, calculated ionisation potentials and electron affinities and their relation to catalytic activity

R. Zwaans, J. V. Lenthe, D. D. Boer, 1996 .

ASSIGNMENT OF THE TWO LOWEST VALENCE TRANSITIONS OF 1,1'-BICYCLOHEXYLIDENE: AN AB INITIO MRD-CI INVESTIGATION

J. V. Lenthe, L. W. Jenneskens, Frans J. Hoogesteger, 1996 .

The [CH2 = CHOH/H2O]+˙ system: A theoretical study of distonic ions, hydrogen‐bridged ions and ion–dipole complexes

J. V. Lenthe, P. J. Ruttink, J. K. Terlouw, 1988 .

Ab Initio potential grid based docking: From High Performance Computing to In Silico Screening

H. M. Vinkers, H. V. Dam, F. Daeyaert, 2007 .

The role of hydrogen-bridged radical cations in the dissociation of ionized glycolaldehyde [HOCH2CHO]+•

J. V. Lenthe, P. J. Ruttink, J. K. Terlouw, 1989 .

On the umbrella model for supported vanadium oxide catalysts

B. Weckhuysen, J. V. Lenthe, O. Gijzeman, 2006 .

An improved ab initio relativistic zeroth-order regular approximation correct to order 1/c2

J. V. Lenthe, W. Klopper, A. C. Hennum, 2000 .

Ab initio calculation on oxomanganese porphine chloride; relevance to its oxidizing capacity†

J. V. Lenthe, D. D. Boer, A. V. D. Made, 2010 .

An ab initio two-component relativistic method including spin- orbit coupling using the regular approximation

J. G. Snijders, J. V. Lenthe, A. C. Hennum, 2000 .

Perturbation theoretical vs supermolecule calculations on intermolecular interactions

P. Surján, R. Poirier, J. V. Lenthe, 1990 .

State of the Art in Counterpoise Theory

J. V. Lenthe, Jeanne G. C. M. van Duijneveldt-van de Rijdt, Joop H. van Lenthe, 1994 .

Möbius aromaticity in small [n] trans‐annulenes?

J. V. Lenthe, R. Havenith, L. W. Jenneskens, 2001 .

Role of Cation-Anion Interactions in Ionic Complexes Containing [Pd{C6H3(CH2NMe2)2-2,6}(OH2)]+ and [{Pd(C6H3(CH2NMe2)2-2,6)}2(m-C1)]+ Cations

G. Koten, A. Spek, J. V. Lenthe, 2004 .

Disrotatory versus conrotatory electrocyclic ring opening of Dewar benzene: the conrotatory pathway is preferred and does not involve trans-benzene

J. V. Lenthe, R. Havenith, L. W. Jenneskens, 1999 .

Orbital interactions expressed in resonance structures: An approach to compute stabilisation of cyclobutanediyl diradicals

J. V. Lenthe, R. Havenith, L. W. Jenneskens, 2006 .

Bimetallic η6,η1 NCN-pincer ruthenium palladium complexes with η6-RuCp coordination: synthesis, X-ray structures, and catalytic properties

G. Koten, A. Spek, J. V. Lenthe, 2009 .

Isolation and crystal structure of a presumed intermediate in the reaction of an organolithium compound with an epoxide

J. V. Lenthe, S. Harder, L. Brandsma, 1990 .

NUCLEOPHILIC RING OPENING OF EPOXIDES BY ORGANOLITHIUM COMPOUNDS : AB INITIO MECHANISMS

P. Schleyer, J. V. Lenthe, S. Harder, 1994 .

Crystal structure of trimeric (2,6-di-tert-butoxyphenyl)lithium

J. V. Lenthe, S. Harder, L. Brandsma, 1991 .

Aromaticity of Pyrene and Its Cyclopentafused CongenersResonance and NICS Criteria. An Ab Initio Valence Bond Analysis in Terms of Kekulé Resonance Structures

J. V. Lenthe, F. Dijkstra, R. Havenith, 2001 .

Starting SCF calculations by superposition of atomic densities

Huub J. J. Van Dam, J. H. Van Lenthe, R. Zwaans, 2006, J. Comput. Chem..

Theoretical aspects of homogeneous catalysis : applications of ab initio molecular orbital theory

J. V. Lenthe, P. V. Leeuwen, 諸熊奎治, 1995 .

Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups

R. Littlefield, V. Tipparaju, J. Nieplocha, 2011 .

Trends in Cyclopentadienyl - Main-Group-Metal Bonding

J. V. Lenthe, P. Budzelaar, J. Engelberts, 2003 .

Determining the Structure of Silica-Supported Monomeric Vanadium Oxide Catalysts Based on Synthesis Method and Spectral Data from Theoretical Calculations

J. V. Lenthe, R. Havenith, O. Gijzeman, 2007 .

A new model for the molecular structure of supported vanadium oxide catalysts

D. E. Keller, B. Weckhuysen, S. J. Tinnemans, 2004 .

On the UV spectrum of cross-conjugated 2,3-diphenyl-1,3-butadiene

J. V. Lenthe, C. A. V. Walree, B. V. D. Wiel, 2012 .

The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene.: A comparison of multi-reference configuration interaction and perturbation theory approaches

H. V. Dam, J. V. Lenthe, R. Havenith, 1999 .

Ab initio calculations on various sialic acids provide valuable information about sialic acid-specific enzymes

Remco W. A. Havenith, Roland Schauer, J. V. Lenthe, 2004 .

Through‐Bond Orbital Coupling in End‐Functionalized Bicyclohexylidenes − Photoelectron Spectroscopy and Ab initio SCF−MO Calculations

A. W. Marsman, J. V. Lenthe, R. Havenith, 2000 .

THE BASIS SET SUPERPOSITION ERROR IN CORRELATED ELECTRONIC STRUCTURE CALCULATIONS

M. Gutowski, J. V. Lenthe, G. Chałasiński, 1986 .

Ab initio calculations on the three lowest states of HO+2

J. V. Lenthe, P. Ruttink, 1978 .

Compact valence bond functions with breathing orbitals: Application to the bond dissociation energies of F2 and FH

Philippe C. Hiberty, Stéphane Humbel, P. Hiberty, 1994 .

Benchmark full configuration interaction calculations on the helium dimer

J. V. Lenthe, T. Mourik, J. -. Lenthe, 1995 .

An analysis of the partial wave expansion of the dispersion energy for Ne2

J. V. Lenthe, G. Chałasiński, Th. P. Groen, 1984 .

On the contribution of the metal to the electrical double-layer capacity: Ab initio model calculations on lithium clusters

J. V. Lenthe, J. H. Sluyters, W. Mulder, 1989 .

An Introduction to Quantumchemical Organometallic Chemistry

J. V. Lenthe, P. Budzelaar, J. -. Lenthe, 1995 .

Accuracy of the Boys and Bernardi function counterpoise method

Maciej Gutowski, M. Gutowski, J. V. Lenthe, 1993 .

Spin-projected Extended Hartree-Fock using a Valence Bond approach

J. V. Lenthe, C. Byrman, J. Verbeek, 1993 .

The direct CI method

J. H. van Lenthe, J. V. Lenthe, V. Saunders, 2006 .

Convergence behaviour of multireference perturbation theory: an indicator

J. V. Lenthe, H. V. Dam, 1997 .

An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations

Gerard L. G. Sleijpen, Henk A. van der Vorst, Huub J. J. Van Dam, 1996, J. Comput. Chem..

Generation of Kekulé valence structures and the corresponding valence bond wave function

Zahid Rashid, Joop H. van Lenthe, J. V. Lenthe, 2011, J. Comput. Chem..

Valence bond descriptions of benzene and cyclobutadiene and their counterparts with localized bonds

J. V. Lenthe, F. Dijkstra, R. Havenith, 2002 .

Software news and updates

Joop H. van Lenthe, Fokke Dijkstra, J. V. Lenthe, 2001, J. Comput. Chem..

ON THE EVALUATION OF NON-ORTHOGONAL MATRIX ELEMENTS

J. V. Lenthe, Joop H. van Lenthe, J. Verbeek, 1991 .

Gradients in valence bond theory

Fokke Dijkstra, J. V. Lenthe, F. Dijkstra, 1999 .

Removal of Dependencies from Nearly Complete Basis Sets. Calculations on the Helium Dimer

J. V. Lenthe, T. Mourik, F. B. Duijneveldt, 1997 .

Balance in interaction energy calculations

J. V. Lenthe, F. B. Duijneveldt, R. Vos, 1989 .

On the existence of trans-cyclohexene

J. V. Lenthe, P. Budzelaar, J. Verbeek, 1987 .

The agonistic binding site at the histamine H2 receptor. I. Theoretical investigations of histamine binding to an oligopeptide mimicking a part of the fifth transmembrane α-helix

Paul H. J. Nederkoorn, Joop H. van Lenthe, Gabriëlle M. Donné-Op den Kelder, 1996, J. Comput. Aided Mol. Des..

Computational chemistry on the FPS-X64 scientific computers

Robert J. Harrison, R. Harrison, M. Guest, 1987 .

Large scale electronic structure calculations in the study of the condensed phase

Ian J. Bush, Paul Sherwood, J. H. van Lenthe, 2006 .

Parallelism in computational chemistry

Martyn F. Guest, Paul Sherwood, J. H. van Lenthe, 1993 .

H6Si2O7: Ab initio molecular orbital calculations show two geometric conformations

J. V. Lenthe, D. Burkhard, A. Meyer, 1991 .

The valence‐bond self‐consistent field method (VB–SCF): Theory and test calculations

J. H. van Lenthe, J. V. Lenthe, G. G. Balint-Kurti, 1983 .

A VALENCE BOND STUDY OF THE OXYGEN MOLECULE

J. V. Lenthe, C. Byrman, Joop H. van Lenthe, 1998 .

Convergence and efficiency of the valence bond self-consistent field method

Peter Pulay, J. H. van Lenthe, P. Pulay, 1991 .

Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron countsPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Patrick W. Fowler, Paolo Lazzeretti, Remco W. A. Havenith, 2004 .

The interacting correlated fragments method with non-orthogonal orbitals

J. V. Lenthe, F. Dijkstra, 1999 .

Atoms in Valence Bond - AiVB. Synopsis and test results

J. V. Lenthe, M. Zieliński, 2010 .

Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s

Nico P. E. Vermeulen, H. Maarten Vinkers, Joop H. van Lenthe, 1998, J. Comput. Aided Mol. Des..

The metal side of the electrical double layer at the metal/electrolyte interface An ab initio quantum chemical cluster study

J. H. van Lenthe, J. V. Lenthe, J. H. Sluyters, 1984 .

The effect of chemical composition and structure on XPS binding energies in zeolites

B. Weckhuysen, J. V. Lenthe, W. Mortier, 2003 .

Inhibition and substrate recognition – a computational approach applied to HIV protease

Paul J. Lewi, H. Maarten Vinkers, Marc R. de Jonge, 2003, J. Comput. Aided Mol. Des..

On the structure of cross-conjugated 2,3-diphenylbutadiene

A. Spek, J. V. Lenthe, R. Havenith, 2007 .

The ZORA formalism applied to the Dirac-Fock equation

J. H. van Lenthe, Evert Jan Baerends, J. G. Snijders, 1995 .