Lucas Visscher

发表

A flexible implementation of frozen‐density embedding for use in multilevel simulations

Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, 2008, J. Comput. Chem..

The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems

Lucas Visscher, L. Visscher, 2002, J. Comput. Chem..

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

Lucas Visscher, Ivan Infante, Bas van Stralen, 2006, J. Comput. Chem..

Pre-exascale accelerated application development: The ORNL Summit experience

Tjerk P. Straatsma, Joseph C. Oefelein, Matthew R. Norman, 2020, IBM J. Res. Dev..

Toward a Practical Method for Adaptive QM/MM Simulations.

Lucas Visscher, Bernd Ensing, Rosa E Bulo, 2009, Journal of chemical theory and computation.

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators

Lucas Visscher, Benjamin Helmich-Paris, L. Visscher, 2016, J. Comput. Phys..

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

Lars Ridder, Johan Hidding, Lucas Visscher, 2019, J. Chem. Inf. Model..

GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra

Lucas Visscher, Mark A J Koenis, Olivier Visser, 2019, J. Chem. Inf. Model..

A Framework for Execution of Computational Chemistry Codes in Grid Environments

André Merzky, Lucas Visscher, André Severo Pereira Gomes, 2006, International Conference on Computational Science.

Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR

Lucas Visscher, Ria Broer, Markus Pernpointner, 2000, J. Comput. Chem..

Double hybrid DFT calculations with Slater type orbitals

Lucas Visscher, Arno Förster, L. Visscher, 2020, J. Comput. Chem..

PyADF — A scripting framework for multiscale quantum chemistry

Andreas W. Götz, Christoph R. Jacob, Lucas Visscher, 2011, J. Comput. Chem..

Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides

Lucas Visscher, Hans Jorgen Aagard Jensen, Trond Saue, 1999, J. Comput. Chem..

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

Lucas Visscher, Mirko Franchini, Pierre Herman Theodoor Philipsen, 2013, J. Comput. Chem..

Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions.

Loriano Storchi, Lucas Visscher, Christoph R Jacob, 2020, Journal of chemical theory and computation.

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F 42− ] complex

Lucas Visscher, Ivan Infante, L. Visscher, 2004, J. Comput. Chem..

Editorial for PCCP themed issue "Developments in Density Functional Theory".

Robert van Leeuwen, Johannes Neugebauer, Lucas Visscher, 2016, Physical chemistry chemical physics : PCCP.

Analytical gradients for subsystem density functional theory within the slater‐function‐based amsterdam density functional program

Andreas W. Götz, Christoph R. Jacob, Johannes Neugebauer, 2017, J. Comput. Chem..

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation.

Kenneth Ruud, Lucas Visscher, Ulf Ekström, 2010, Journal of chemical theory and computation.

Parallelization of four‐component calculations. II. Symmetry‐driven parallelization of the 4‐Spinor CCSD algorithm

Lucas Visscher, Markus Pernpointner, L. Visscher, 2003, J. Comput. Chem..

Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn, n = 1, 2, 4, 6)

Lucas Visscher, Xiaoping Cao, Jacek Styszynki, 1997, J. Comput. Chem..

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory.

Lucas Visscher, Christoph R Jacob, André Severo Pereira Gomes, 2008, Physical chemistry chemical physics : PCCP.

RELATIVISTIC QUANTUM-CHEMISTRY - THE MOLFDIR PROGRAM PACKAGE

Lucas Visscher, H. Merenga, L. Visscher, 1994 .

Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction

Lucas Visscher, L. Visscher, 1997 .

NMR solvent shifts of acetonitrile from frozen density embedding calculations.

Lucas Visscher, Christoph R Jacob, Rosa E Bulo, 2008, The journal of physical chemistry. A.

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory.

Lucas Visscher, Andreas W Götz, A. W. Götz, 2009, Journal of chemical theory and computation.

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

Lucas Visscher, Jeppe Olsen, Timo Fleig, 2003 .

Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory.

Lucas Visscher, Christoph R Jacob, Karin Kiewisch, 2013, Journal of chemical theory and computation.

GPU Acceleration for Density Functional Theory with Slater‐Type Orbitals

Lucas Visscher, L. Visscher, Hans van Schoot, 2016 .

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory.

Lucas Visscher, Christoph R Jacob, Andreas W Götz, 2010, The Journal of chemical physics.

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.

Lucas Visscher, Valérie Vallet, Christoph R Jacob, 2013, Physical chemistry chemical physics : PCCP.

Calculation of electronic excitations using wave-function in wave-function frozen-density embedding.

Lucas Visscher, Sebastian Höfener, L. Visscher, 2012, The Journal of chemical physics.

Relativistic quantum chemistry on quantum computers

Lucas Visscher, Stefan Knecht, Libor Veis, 2011, 1111.3490.

The molecular mean-field approach for correlated relativistic calculations.

Lucas Visscher, Jetze Sikkema, Trond Saue, 2009, The Journal of chemical physics.

A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities.

Lucas Visscher, Karin Kiewisch, D. Geerke, 2014, Physical chemistry chemical physics : PCCP.

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds.

Samuel Fux, Markus Reiher, Johannes Neugebauer, 2010, The Journal of chemical physics.

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory.

Lucas Visscher, Sebastian Höfener, André Severo Pereira Gomes, 2013, The Journal of chemical physics.

The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu+ (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods.

Lucas Visscher, Ivan Infante, Leonardo Belpassi, 2008, Journal of the American Chemical Society.

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties.

Johannes Neugebauer, Lucas Visscher, Christoph R Jacob, 2006, Physical chemistry chemical physics : PCCP.

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

Lucas Visscher, Sebastian Höfener, André Severo Pereira Gomes, 2012, The Journal of chemical physics.

Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

Lucas Visscher, Kenneth G. Dyall, K. Dyall, 1997 .

Multiscale modelling.

Lucas Visscher, Peter Bolhuis, P. Bolhuis, 2011, Physical chemistry chemical physics : PCCP.

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2.

Lucas Visscher, Jeppe Olsen, Timo Fleig, 2006, The Journal of chemical physics.

A subsystem density-functional theory approach for the quantum chemical treatment of proteins.

Lucas Visscher, Christoph R Jacob, C. Jacob, 2008, The Journal of chemical physics.