Year |
Citation |
Score |
2024 |
Yuan X, Halbert L, Pototschnig JV, Papadopoulos A, Coriani S, Visscher L, Pereira Gomes AS. Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures. Journal of Chemical Theory and Computation. 20: 677-694. PMID 38193434 DOI: 10.1021/acs.jctc.3c00812 |
0.324 |
|
2023 |
Spadetto E, Philipsen PHT, Förster A, Visscher L. Toward Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy. Journal of Chemical Theory and Computation. PMID 36787494 DOI: 10.1021/acs.jctc.2c01201 |
0.348 |
|
2023 |
Sen S, Senjean B, Visscher L. Characterization of excited states in time-dependent density functional theory using localized molecular orbitals. The Journal of Chemical Physics. 158: 054115. PMID 36754801 DOI: 10.1063/5.0137729 |
0.334 |
|
2022 |
Förster A, Visscher L. Quasiparticle Self-Consistent -Bethe-Salpeter Equation Calculations for Large Chromophoric Systems. Journal of Chemical Theory and Computation. PMID 36201788 DOI: 10.1021/acs.jctc.2c00531 |
0.377 |
|
2022 |
Yuan X, Visscher L, Gomes ASP. Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations. The Journal of Chemical Physics. 156: 224108. PMID 35705406 DOI: 10.1063/5.0087243 |
0.371 |
|
2021 |
Pototschnig JV, Dyall KG, Visscher L, Gomes ASP. Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations. Physical Chemistry Chemical Physics : Pccp. 23: 22330-22343. PMID 34596656 DOI: 10.1039/d1cp03701c |
0.317 |
|
2020 |
Förster A, Visscher L. Low-Order Scaling by Pair Atomic Density Fitting. Journal of Chemical Theory and Computation. PMID 33174743 DOI: 10.1021/acs.jctc.0c00693 |
0.307 |
|
2020 |
De Santis M, Belpassi L, Jacob CR, Severo Pereira Gomes A, Tarantelli F, Visscher L, Storchi L. Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions. Journal of Chemical Theory and Computation. PMID 32786918 DOI: 10.1021/Acs.Jctc.0C00603 |
0.677 |
|
2020 |
Belić J, van Beek B, Menzel JP, Buda F, Visscher L. Systematic Computational Design and Optimization of Light Absorbing Dyes. The Journal of Physical Chemistry. A. PMID 32649188 DOI: 10.1021/Acs.Jpca.0C04506 |
0.346 |
|
2020 |
Saue T, Bast R, Gomes ASP, Jensen HJA, Visscher L, Aucar IA, Di Remigio R, Dyall KG, Eliav E, Fasshauer E, Fleig T, Halbert L, Hedegård ED, Helmich-Paris B, Iliaš M, et al. The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics. 152: 204104. PMID 32486677 DOI: 10.1063/5.0004844 |
0.679 |
|
2020 |
Förster A, Visscher L. Double hybrid DFT calculations with Slater type orbitals. Journal of Computational Chemistry. PMID 32297682 DOI: 10.1002/Jcc.26209 |
0.45 |
|
2020 |
Lehtola S, Visscher L, Engel E. Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets. The Journal of Chemical Physics. 152: 144105. PMID 32295364 DOI: 10.1063/5.0004046 |
0.48 |
|
2020 |
Koenis MAJ, Visscher L, Buma WJ, Nicu VP. Analysis of Vibrational Circular Dichroism Spectra of Peptides: A Generalized Coupled Oscillator Approach of a Small Peptide Model Using VCDtools. The Journal of Physical Chemistry. B. PMID 32037822 DOI: 10.1021/Acs.Jpcb.9B11261 |
0.304 |
|
2020 |
Förster A, Franchini M, van Lenthe E, Visscher L. A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals. Journal of Chemical Theory and Computation. PMID 31930915 DOI: 10.1021/Acs.Jctc.9B00854 |
0.425 |
|
2020 |
Asadi-Aghbolaghi N, Rüger R, Jamshidi Z, Visscher L. TD-DFT+TB: An Efficient and Fast Approach for Quantum Plasmonic Excitations The Journal of Physical Chemistry C. 124: 7946-7955. DOI: 10.1021/Acs.Jpcc.0C00979 |
0.355 |
|
2019 |
Koenis MAJ, Osypenko A, Fuks G, Giuseppone N, Nicu VP, Visscher L, Buma WJ. The Self-Assembly of Supramolecular Polymers of N-Centered Triarylamine Trisamides in the Light of Circular Dichroism: Reaching Consensus between Electrons and Nuclei. Journal of the American Chemical Society. PMID 31867965 DOI: 10.1021/Jacs.9B11306 |
0.304 |
|
2019 |
Koenis MAJ, Visser O, Visscher L, Buma WJ, Nicu VP. The GUI Implementation of VCDtools, a Program to Analyse Computed Vibrational Circular Dichroism Spectra. Journal of Chemical Information and Modeling. PMID 31830414 DOI: 10.1021/Acs.Jcim.9B00956 |
0.4 |
|
2019 |
Koenis MAJ, Xia Y, Domingos SR, Visscher L, Buma WJ, Nicu VP. Taming conformational heterogeneity in and with vibrational circular dichroism spectroscopy. Chemical Science. 10: 7680-7689. PMID 31803406 DOI: 10.1039/C9Sc02866H |
0.357 |
|
2019 |
Koenis MAJ, Tiekink EH, van Raamsdonk DME, Joosten NU, Gooijer SA, Nicu VP, Visscher L, Buma WJ. Analytical chemistry on many-center chiral compounds based on vibrational circular dichroism: Absolute configuration assignments and determination of contaminant levels. Analytica Chimica Acta. 1090: 100-105. PMID 31655634 DOI: 10.1016/J.Aca.2019.09.021 |
0.307 |
|
2019 |
Hao Y, Pašteka LF, Visscher L, Aggarwal P, Bethlem HL, Boeschoten A, Borschevsky A, Denis M, Esajas K, Hoekstra S, Jungmann K, Marshall VR, Meijknecht TB, Mooij MC, Timmermans RGE, et al. High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling. The Journal of Chemical Physics. 151: 034302. PMID 31325929 DOI: 10.1063/1.5098540 |
0.377 |
|
2019 |
Zapata F, Ridder L, Hidding J, Jacob CR, Infante I, Visscher L. QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry. Journal of Chemical Information and Modeling. PMID 31260292 DOI: 10.1021/Acs.Jcim.9B00384 |
0.584 |
|
2019 |
O’Brien TE, Senjean B, Sagastizabal R, Bonet-Monroig X, Dutkiewicz A, Buda F, DiCarlo L, Visscher L. Calculating energy derivatives for quantum chemistry on a quantum computer Npj Quantum Information. 5. DOI: 10.1038/S41534-019-0213-4 |
0.435 |
|
2019 |
Helmich-Paris B, Repisky M, Visscher L. Relativistic Cholesky-decomposed density matrix MP2 Chemical Physics. 518: 38-46. DOI: 10.1016/J.Chemphys.2018.11.009 |
0.434 |
|
2019 |
Grimmel SA, Teodoro TQ, Visscher L. Is it worthwhile to go beyond the local‐density approximation in subsystem density functional theory? International Journal of Quantum Chemistry. 120. DOI: 10.1002/Qua.26111 |
0.377 |
|
2018 |
Martel L, Capelli E, Body M, Klipfel M, Beneš O, Maksoud L, Raison PE, Suard E, Visscher L, Bessada C, Legein C, Charpentier T, Kovács A. Insight into the Crystalline Structure of ThF with the Combined Use of Neutron Diffraction, F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations. Inorganic Chemistry. PMID 30475605 DOI: 10.1021/Acs.Inorgchem.8B02683 |
0.362 |
|
2018 |
Quevedo Teodoro T, Koenis MAJ, Rüger R, Galembeck SE, Buma WJ, Nicu VP, Visscher L. On the Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism. The Journal of Physical Chemistry. A. PMID 30452264 DOI: 10.1021/Acs.Jpca.8B08218 |
0.428 |
|
2018 |
Teodoro TQ, Koenis MAJ, Galembeck SE, Nicu VP, Buma WJ, Visscher L. Frequency Range Selection Method for Vibrational Spectra. The Journal of Physical Chemistry Letters. 9: 6878-6882. PMID 30449106 DOI: 10.1021/Acs.Jpclett.8B02963 |
0.364 |
|
2018 |
Shee A, Saue T, Visscher L, Severo Pereira Gomes A. Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states. The Journal of Chemical Physics. 149: 174113. PMID 30409011 DOI: 10.1063/1.5053846 |
0.419 |
|
2018 |
Pernpointner M, Visscher L, Trofimov AB. Four-component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects. Journal of Chemical Theory and Computation. PMID 29357246 DOI: 10.1021/Acs.Jctc.7B01056 |
0.379 |
|
2018 |
Hamlin TA, Svatunek D, Yu S, Ridder L, Infante I, Visscher L, Bickelhaupt FM. Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions European Journal of Organic Chemistry. 2019: 378-386. DOI: 10.1002/Ejoc.201800572 |
0.387 |
|
2017 |
Xia Y, Koenis M, Collados J, Ortiz P, Harutyunyan S, Visscher L, Buma WJ, Nicu P. Regional susceptibility in VCD spectra to dynamic molecular motions: the case of a benzyl α-hydroxysilane. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29244237 DOI: 10.1002/Cphc.201701335 |
0.321 |
|
2017 |
López-Tarifa P, Liguori N, van den Heuvel N, Croce R, Visscher L. Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations. Physical Chemistry Chemical Physics : Pccp. PMID 28678259 DOI: 10.1039/C7Cp03284F |
0.408 |
|
2017 |
Rüger R, van Lenthe E, Lu Y, Frenzel J, Heine T, Visscher L. Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding. Journal of Chemical Theory and Computation. PMID 28594554 DOI: 10.1021/Acs.Jctc.7B00564 |
0.451 |
|
2017 |
Mohammadpour M, Khodabandeh MH, Visscher L, Jamshidi Z. Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential. Physical Chemistry Chemical Physics : Pccp. PMID 28262860 DOI: 10.1039/C6Cp07585A |
0.316 |
|
2016 |
Pogány P, Kovács A, Visscher L, Konings RJ. Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC). The Journal of Chemical Physics. 145: 244310. PMID 28049300 DOI: 10.1063/1.4972812 |
0.451 |
|
2016 |
Teodoro TQ, Visscher L, da Silva AB, Haiduke RL. Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements. Journal of Chemical Theory and Computation. PMID 28005360 DOI: 10.1021/Acs.Jctc.6B00650 |
0.362 |
|
2016 |
Schlüns D, Franchini M, Götz AW, Neugebauer J, Jacob CR, Visscher L. Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program. Journal of Computational Chemistry. PMID 27910112 DOI: 10.1002/Jcc.24670 |
0.66 |
|
2016 |
Shee A, Visscher L, Saue T. Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling. The Journal of Chemical Physics. 145: 184107. PMID 27846675 DOI: 10.1063/1.4966643 |
0.401 |
|
2016 |
Rüger R, Niehaus T, van Lenthe E, Heine T, Visscher L. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding. The Journal of Chemical Physics. 145: 184102. PMID 27846673 DOI: 10.1063/1.4966918 |
0.461 |
|
2016 |
van Leeuwen R, Neugebauer J, Visscher L, Bickelhaupt FM. Editorial for PCCP themed issue "Developments in Density Functional Theory". Physical Chemistry Chemical Physics : Pccp. PMID 27406292 DOI: 10.1039/C6Cp90143C |
0.35 |
|
2016 |
Helmich-Paris B, Repisky M, Visscher L. Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians. The Journal of Chemical Physics. 145: 014107. PMID 27394099 DOI: 10.1063/1.4955106 |
0.418 |
|
2016 |
Kiawi DM, Chernyy V, Oomens J, Buma WJ, Jamshidi Z, Visscher L, Waters R, Bakker JM. Water Dissociation upon Adsorption onto Free Iron Clusters Is Size Dependent. The Journal of Physical Chemistry Letters. PMID 27266896 DOI: 10.1021/Acs.Jpclett.6B00891 |
0.318 |
|
2016 |
Rüger R, van Lenthe E, Heine T, Visscher L. Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states. The Journal of Chemical Physics. 144: 184103. PMID 27179467 DOI: 10.1063/1.4948647 |
0.471 |
|
2016 |
Hernández-Fernández F, Pavanello M, Visscher L. Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads Physical Chemistry Chemical Physics. 18: 21122-21132. DOI: 10.1039/C6Cp00516K |
0.362 |
|
2016 |
Helmich-Paris B, Visscher L. Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators Journal of Computational Physics. 321: 927-931. DOI: 10.1016/J.Jcp.2016.06.011 |
0.306 |
|
2015 |
Hoefener S, Visscher L. Wave-function frozen-density embedding: Coupled excitations. Journal of Chemical Theory and Computation. PMID 26653851 DOI: 10.1021/Acs.Jctc.5B00821 |
0.457 |
|
2015 |
Crawford TD, Kumar A, Hannon KP, Höfener S, Visscher L. Frozen-Density Embedding Potentials and Chiroptical Properties. Journal of Chemical Theory and Computation. 11: 5305-15. PMID 26574324 DOI: 10.1021/Acs.Jctc.5B00845 |
0.427 |
|
2015 |
Rüger R, van Lenthe E, Lu Y, Frenzel J, Heine T, Visscher L. Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding. Journal of Chemical Theory and Computation. 11: 157-67. PMID 26574214 DOI: 10.1021/ct500838h |
0.354 |
|
2015 |
Kiawi DM, Bakker JM, Oomens J, Buma WJ, Jamshidi Z, Visscher L, Waters LB. Water Adsorption on Free Cobalt Cluster Cations. The Journal of Physical Chemistry. A. 119: 10828-37. PMID 26447780 DOI: 10.1021/Acs.Jpca.5B07119 |
0.357 |
|
2015 |
Teodoro TQ, Haiduke RL, Dammalapati U, Knoop S, Visscher L. The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations. The Journal of Chemical Physics. 143: 084307. PMID 26328843 DOI: 10.1063/1.4929348 |
0.4 |
|
2015 |
Schlüns D, Klahr K, Mück-Lichtenfeld C, Visscher L, Neugebauer J. Subsystem-DFT potential-energy curves for weakly interacting systems. Physical Chemistry Chemical Physics : Pccp. 17: 14323-41. PMID 25536412 DOI: 10.1039/C4Cp04936E |
0.443 |
|
2014 |
Franchini M, Philipsen PH, van Lenthe E, Visscher L. Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting. Journal of Chemical Theory and Computation. 10: 1994-2004. PMID 26580526 DOI: 10.1021/Ct500172N |
0.421 |
|
2014 |
Tecmer P, Gomes AS, Knecht S, Visscher L. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes. The Journal of Chemical Physics. 141: 041107. PMID 25084873 DOI: 10.1063/1.4891801 |
0.437 |
|
2014 |
Vosmeer CR, Kiewisch K, Keijzer K, Visscher L, Geerke DP. A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities. Physical Chemistry Chemical Physics : Pccp. 16: 17857-62. PMID 25042275 DOI: 10.1039/C4Cp02401J |
0.342 |
|
2014 |
Götz AW, Autschbach J, Visscher L. Calculation of nuclear spin-spin coupling constants using frozen density embedding. The Journal of Chemical Physics. 140: 104107. PMID 24628152 DOI: 10.1063/1.4864053 |
0.397 |
|
2013 |
Kiewisch K, Jacob CR, Visscher L. Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory. Journal of Chemical Theory and Computation. 9: 2425-40. PMID 26583733 DOI: 10.1021/Ct3008759 |
0.645 |
|
2013 |
Höfener S, Gomes AS, Visscher L. Solvatochromic shifts from coupled-cluster theory embedded in density functional theory. The Journal of Chemical Physics. 139: 104106. PMID 24050327 DOI: 10.1063/1.4820488 |
0.479 |
|
2013 |
Gomes AS, Jacob CR, Réal F, Visscher L, Vallet V. Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case. Physical Chemistry Chemical Physics : Pccp. 15: 15153-62. PMID 23925312 DOI: 10.1039/C3Cp52090K |
0.654 |
|
2013 |
Tecmer P, Govind N, Kowalski K, de Jong WA, Visscher L. Reliable modeling of the electronic spectra of realistic uranium complexes. The Journal of Chemical Physics. 139: 034301. PMID 23883021 DOI: 10.1063/1.4812360 |
0.672 |
|
2013 |
Höfener S, Kooijman PC, Groen J, Ariese F, Visscher L. Fluorescence behavior of (selected) flavonols: a combined experimental and computational study. Physical Chemistry Chemical Physics : Pccp. 15: 12572-81. PMID 23770806 DOI: 10.1039/C3Cp44267E |
0.367 |
|
2013 |
Beyhan SM, Götz AW, Visscher L. Bond energy decomposition analysis for subsystem density functional theory. The Journal of Chemical Physics. 138: 094113. PMID 23485283 DOI: 10.1063/1.4793629 |
0.449 |
|
2013 |
Pavanello M, Van Voorhis T, Visscher L, Neugebauer J. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings. The Journal of Chemical Physics. 138: 054101. PMID 23406092 DOI: 10.1063/1.4789418 |
0.457 |
|
2013 |
Kiewisch K, Jacob CR, Visscher L. Quantum-chemical electron densities of proteins and of selected protein sites from subsystem density functional theory Journal of Chemical Theory and Computation. 9: 2425-2440. DOI: 10.1021/ct3008759 |
0.599 |
|
2012 |
Höfener S, Visscher L. Calculation of electronic excitations using wave-function in wave-function frozen-density embedding. The Journal of Chemical Physics. 137: 204120. PMID 23205994 DOI: 10.1063/1.4767981 |
0.421 |
|
2012 |
Höfener S, Ahlrichs R, Knecht S, Visscher L. Relativistic and non-relativistic electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3952-7. PMID 23011906 DOI: 10.1002/Cphc.201200552 |
0.397 |
|
2012 |
Tecmer P, van Lingen H, Gomes AS, Visscher L. The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): new insights in the interaction of the CUO molecule with noble gas matrices. The Journal of Chemical Physics. 137: 084308. PMID 22938234 DOI: 10.1063/1.4742765 |
0.485 |
|
2012 |
Tecmer P, Bast R, Ruud K, Visscher L. Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory? The Journal of Physical Chemistry. A. 116: 7397-404. PMID 22686595 DOI: 10.1021/Jp3011266 |
0.447 |
|
2012 |
Höfener S, Gomes AS, Visscher L. Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding. The Journal of Chemical Physics. 136: 044104. PMID 22299858 DOI: 10.1063/1.3675845 |
0.454 |
|
2012 |
Veis L, Vi?ák J, Fleig T, Knecht S, Saue T, Visscher L, Pittner J. Relativistic quantum chemistry on quantum computers Physical Review a - Atomic, Molecular, and Optical Physics. 85. DOI: 10.1103/Physreva.85.030304 |
0.326 |
|
2011 |
Jacob CR, Beyhan SM, Bulo RE, Gomes AS, Götz AW, Kiewisch K, Sikkema J, Visscher L. PyADF--a scripting framework for multiscale quantum chemistry. Journal of Computational Chemistry. 32: 2328-38. PMID 21541961 DOI: 10.1002/Jcc.21810 |
0.608 |
|
2011 |
Malkina OL, Komorovský S, Visscher L, Malkin VG. Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: does a natural gauge-origin for spherical atoms exist? The Journal of Chemical Physics. 134: 086101. PMID 21361564 DOI: 10.1063/1.3553559 |
0.304 |
|
2011 |
Tecmer P, Gomes AS, Ekström U, Visscher L. Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides. Physical Chemistry Chemical Physics : Pccp. 13: 6249-59. PMID 21359301 DOI: 10.1039/C0Cp02534H |
0.423 |
|
2011 |
Bast R, Koers A, Gomes AS, Iliaš M, Visscher L, Schwerdtfeger P, Saue T. Analysis of parity violation in chiral molecules. Physical Chemistry Chemical Physics : Pccp. 13: 864-76. PMID 21140024 DOI: 10.1039/C0Cp01483D |
0.443 |
|
2011 |
Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Response to "comment on accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds" Journal of Chemical Physics. 2011: 27102. DOI: 10.3929/Ethz-A-009754364 |
0.695 |
|
2011 |
Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Response to Comment on Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds' [J. Chem. Phys. 135, 027101 (2011)] Journal of Chemical Physics. 135. DOI: 10.1063/1.3609109 |
0.685 |
|
2011 |
Knecht S, Fux S, van Meer R, Visscher L, Reiher M, Saue T. Mössbauer spectroscopy for heavy elements: A relativistic benchmark study of mercury Theoretical Chemistry Accounts. 129: 631-650. DOI: 10.1007/S00214-011-0911-2 |
0.618 |
|
2010 |
Ekström U, Visscher L, Bast R, Thorvaldsen AJ, Ruud K. Arbitrary-Order Density Functional Response Theory from Automatic Differentiation. Journal of Chemical Theory and Computation. 6: 1971-80. PMID 26615926 DOI: 10.1021/Ct100117S |
0.388 |
|
2010 |
Nataraj HS, Kállay M, Visscher L. General implementation of the relativistic coupled-cluster method. The Journal of Chemical Physics. 133: 234109. PMID 21186860 DOI: 10.1063/1.3518712 |
0.443 |
|
2010 |
Gomes AS, Visscher L, Bolvin H, Saue T, Knecht S, Fleig T, Eliav E. The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies. The Journal of Chemical Physics. 133: 064305. PMID 20707568 DOI: 10.1063/1.3474571 |
0.46 |
|
2010 |
Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. The Journal of Chemical Physics. 132: 164101. PMID 20441252 DOI: 10.1063/1.3376251 |
0.72 |
|
2010 |
Beyhan SM, Götz AW, Jacob CR, Visscher L. The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory. The Journal of Chemical Physics. 132: 044114. PMID 20113026 DOI: 10.1063/1.3297886 |
0.694 |
|
2010 |
Gritsenko OV, Visscher L. Density-orbital embedding theory Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.032519 |
0.336 |
|
2010 |
Gomes ASP, Dyall KG, Visscher L. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La-Lu Theoretical Chemistry Accounts. 127: 369-381. DOI: 10.1007/S00214-009-0725-7 |
0.319 |
|
2009 |
Bulo RE, Ensing B, Sikkema J, Visscher L. Toward a Practical Method for Adaptive QM/MM Simulations. Journal of Chemical Theory and Computation. 5: 2212-21. PMID 26616607 DOI: 10.1021/Ct900148E |
0.35 |
|
2009 |
Götz AW, Beyhan SM, Visscher L. Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory. Journal of Chemical Theory and Computation. 5: 3161-74. PMID 26602501 DOI: 10.1021/Ct9001784 |
0.427 |
|
2009 |
Réal F, Gomes AS, Visscher L, Vallet V, Eliav E. Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods? The Journal of Physical Chemistry. A. 113: 12504-11. PMID 19888775 DOI: 10.1021/Jp903758C |
0.414 |
|
2009 |
Sikkema J, Visscher L, Saue T, Ilias M. The molecular mean-field approach for correlated relativistic calculations. The Journal of Chemical Physics. 131: 124116. PMID 19791861 DOI: 10.1063/1.3239505 |
0.403 |
|
2008 |
Gomes AS, Jacob CR, Visscher L. Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory. Physical Chemistry Chemical Physics : Pccp. 10: 5353-62. PMID 18766231 DOI: 10.1039/B805739G |
0.693 |
|
2008 |
Groenewold GS, Van Stipdonk MJ, de Jong WA, Oomens J, Gresham GL, McIlwain ME, Gao D, Siboulet B, Visscher L, Kullman M, Polfer N. Infrared spectroscopy of dioxouranium(V) complexes with solvent molecules: effect of reduction. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 1278-85. PMID 18478514 DOI: 10.1002/Cphc.200800034 |
0.627 |
|
2008 |
Jacob CR, Visscher L. A subsystem density-functional theory approach for the quantum chemical treatment of proteins. The Journal of Chemical Physics. 128: 155102. PMID 18433283 DOI: 10.1063/1.2906128 |
0.657 |
|
2008 |
Bulo RE, Jacob CR, Visscher L. NMR solvent shifts of acetonitrile from frozen density embedding calculations. The Journal of Physical Chemistry. A. 112: 2640-7. PMID 18302351 DOI: 10.1021/Jp710609M |
0.664 |
|
2008 |
Lodi L, Tolchenov RN, Tennyson J, Lynas-Gray AE, Shirin SV, Zobov NF, Polyansky OL, Császár AG, van Stralen JN, Visscher L. A new ab initio ground-state dipole moment surface for the water molecule. The Journal of Chemical Physics. 128: 044304. PMID 18247946 DOI: 10.1063/1.2817606 |
0.365 |
|
2008 |
Groenewold GS, Gianotto AK, McIlwain ME, Stipdonk MJ, Kullman M, Moore DT, Polfer N, Oomens J, Infante I, Visscher L, Siboulet B, Jong WA. Infrared spectroscopy of discrete uranyl anion complexes. The Journal of Physical Chemistry. A. 112: 508-21. PMID 18163602 DOI: 10.1021/Jp077309Q |
0.367 |
|
2008 |
Belpassi L, Infante I, Tarantelli F, Visscher L. 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. Journal of the American Chemical Society. 130: 1048-60. PMID 18161976 DOI: 10.1021/Ja0772647 |
0.421 |
|
2008 |
Jacob CR, Neugebauer J, Visscher L. A flexible implementation of frozen-density embedding for use in multilevel simulations. Journal of Computational Chemistry. 29: 1011-8. PMID 17987602 DOI: 10.1002/Jcc.20861 |
0.661 |
|
2007 |
Jacob CR, Visscher L, Thierfelder C, Schwerdtfeger P. Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI. The Journal of Chemical Physics. 127: 204303. PMID 18052423 DOI: 10.1063/1.2787000 |
0.654 |
|
2007 |
Infante I, Eliav E, Vilkas MJ, Ishikawa Y, Kaldor U, Visscher L. A Fock space coupled cluster study on the electronic structure of the UO(2), UO(2) (+), U(4+), and U(5+) species. The Journal of Chemical Physics. 127: 124308. PMID 17902904 DOI: 10.1063/1.2770699 |
0.41 |
|
2007 |
Jacob CR, Beyhan SM, Visscher L. Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit. The Journal of Chemical Physics. 126: 234116. PMID 17600413 DOI: 10.1063/1.2743013 |
0.678 |
|
2007 |
Belpassi L, Tarantelli F, Sgamellotti A, Quiney HM, van Stralen JN, Visscher L. Nuclear electric quadrupole moment of gold. The Journal of Chemical Physics. 126: 064314. PMID 17313222 DOI: 10.1063/1.2436881 |
0.445 |
|
2007 |
Yakobi H, Eliav E, Visscher L, Kaldor U. High-accuracy calculation of nuclear quadrupole moments of atomic halogens. The Journal of Chemical Physics. 126: 054301. PMID 17302471 DOI: 10.1063/1.2431645 |
0.43 |
|
2007 |
Haiduke RLA, da Silva ABF, Visscher L. The nuclear electric quadrupole moment of lutetium from the molecular method Chemical Physics Letters. 445: 95-98. DOI: 10.1016/J.Cplett.2007.07.061 |
0.428 |
|
2007 |
Belpassi L, Tarantelli F, Sgamellotti A, Götz AW, Visscher L. An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations Chemical Physics Letters. 442: 233-237. DOI: 10.1016/J.Cplett.2007.05.108 |
0.456 |
|
2006 |
Jacob CR, Visscher L. Calculation of nuclear magnetic resonance shieldings using frozen-density embedding. The Journal of Chemical Physics. 125: 194104. PMID 17129086 DOI: 10.1063/1.2370947 |
0.691 |
|
2006 |
Infante I, Gomes AS, Visscher L. On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO2(2+), and PuO2(2+). The Journal of Chemical Physics. 125: 074301. PMID 16942333 DOI: 10.1063/1.2244564 |
0.419 |
|
2006 |
Haiduke RL, da Silva AB, Visscher L. The nuclear electric quadrupole moment of antimony from the molecular method. The Journal of Chemical Physics. 125: 64301. PMID 16942280 DOI: 10.1063/1.2234369 |
0.383 |
|
2006 |
Infante I, van Stralen B, Visscher L. A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2- complex ion. Journal of Computational Chemistry. 27: 1156-62. PMID 16732544 DOI: 10.1002/Jcc.20434 |
0.309 |
|
2006 |
Jacob CR, Neugebauer J, Jensen L, Visscher L. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties. Physical Chemistry Chemical Physics : Pccp. 8: 2349-59. PMID 16710483 DOI: 10.1039/B601997H |
0.678 |
|
2006 |
Groenewold GS, Gianotto AK, Cossel KC, Van Stipdonk MJ, Moore DT, Polfer N, Oomens J, de Jong WA, Visscher L. Vibrational spectroscopy of mass-selected [UO2(ligand)n]2+ complexes in the gas phase: comparison with theory. Journal of the American Chemical Society. 128: 4802-13. PMID 16594717 DOI: 10.1021/Ja058106N |
0.617 |
|
2006 |
Fleig T, Jensen HJ, Olsen J, Visscher L. 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. The Journal of Chemical Physics. 124: 104106. PMID 16542067 DOI: 10.1063/1.2176609 |
0.419 |
|
2006 |
Gomes ASP, Custodio R, Visscher L. Systematic sequences of geometric relativistic basis sets. I:s- and p-Block elements up to Xe Theoretical Chemistry Accounts. 115: 398-409. DOI: 10.1007/S00214-006-0120-6 |
0.367 |
|
2005 |
Jacob CR, Wesolowski TA, Visscher L. Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes. The Journal of Chemical Physics. 123: 174104. PMID 16375514 DOI: 10.1063/1.2107567 |
0.691 |
|
2005 |
Fromager E, Visscher L, Maron L, Teichteil C. On the accuracy of one-component pseudopotential spin-orbit calculations. The Journal of Chemical Physics. 123: 164105. PMID 16268679 DOI: 10.1063/1.2072927 |
0.338 |
|
2005 |
Schwerdtfeger P, Saue T, Van Stralen JNP, Visscher L. Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F stretching mode in CHFClBr Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.012103 |
0.445 |
|
2005 |
Visscher L. Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors Advances in Quantum Chemistry. 48: 19. DOI: 10.1016/S0065-3276(05)48019-3 |
0.36 |
|
2005 |
Van Stralen JNP, Visscher L, Larsen CV, Jensen HJA. First-order MP2 molecular properties in a relativistic framework Chemical Physics. 311: 81-95. DOI: 10.1016/J.Chemphys.2004.10.018 |
0.403 |
|
2005 |
Fleig T, Visscher L. Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: The Au2 molecule revisited Chemical Physics. 311: 113-120. DOI: 10.1016/J.Chemphys.2004.10.003 |
0.402 |
|
2004 |
de Jong GT, Solà M, Visscher L, Bickelhaupt FM. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization. The Journal of Chemical Physics. 121: 9982-92. PMID 15549873 DOI: 10.1063/1.1792151 |
0.45 |
|
2004 |
Infante I, Visscher L. The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule. The Journal of Chemical Physics. 121: 5783-8. PMID 15367003 DOI: 10.1063/1.1784778 |
0.426 |
|
2004 |
Infante I, Visscher L. QM/MM study of aqueous solvation of the uranyl fluoride [UO2F4(2-)] complex. Journal of Computational Chemistry. 25: 386-92. PMID 14696073 DOI: 10.1002/Jcc.10383 |
0.363 |
|
2004 |
Van Stralen JNP, Visscher L, Ogilvie JF. Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide Physical Chemistry Chemical Physics. 6: 3779-3785. DOI: 10.1039/B402158D |
0.406 |
|
2004 |
Pereira Gomes AS, Visscher L. The influence of core correlation on the spectroscopic constants of HAt Chemical Physics Letters. 399: 1-6. DOI: 10.1016/J.Cplett.2004.09.132 |
0.39 |
|
2003 |
Pernpointner M, Visscher L. Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm. Journal of Computational Chemistry. 24: 754-9. PMID 12666167 DOI: 10.1002/Jcc.10215 |
0.381 |
|
2003 |
Van Stralen JNP, Visscher L. Molecular relativistic electric field gradient calculations suggest revision of the value of the nuclear electric quadrupole moment of 127I Molecular Physics. 101: 2115-2124. DOI: 10.1080/0026897031000109428 |
0.404 |
|
2003 |
Fleig T, Olsen J, Visscher L. 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 Journal of Chemical Physics. 119: 2963-2971. DOI: 10.1063/1.1590636 |
0.393 |
|
2002 |
Visscher L. The Dirac equation in quantum chemistry: strategies to overcome the current computational problems. Journal of Computational Chemistry. 23: 759-66. PMID 12012352 DOI: 10.1002/Jcc.10036 |
0.335 |
|
2002 |
Landau A, Eliav E, Visscher L, Kaldor U. Potential Functions of AI2 by the Relativistic Fock Space Coupled Cluster Method International Journal of Molecular Sciences. 3: 498-507. DOI: 10.3390/I3050498 |
0.438 |
|
2002 |
Van Stralen JNP, Visscher L. The nuclear quadrupole moment of 115In from molecular data Journal of Chemical Physics. 117: 3103-3108. DOI: 10.1063/1.1492799 |
0.393 |
|
2002 |
Visscher L. Post Dirac-Hartree-Fock Methods - Electron Correlation Theoretical and Computational Chemistry. 11: 291-331. DOI: 10.1016/S1380-7323(02)80032-2 |
0.403 |
|
2002 |
de Jong W, Visscher L, Nieuwpoort W. Corrigendum to “On the bonding and the electric field gradient of the uranyl ion” [J. Mol. Struct. (Theochem) 458 (1999) 41–52] Journal of Molecular Structure: Theochem. 581: 259. DOI: 10.1016/S0166-1280(02)00057-X |
0.631 |
|
2002 |
De Jong GT, Visscher L. Using the locality of the small-component density in molecular Dirac-Hartree-Fock calculations Theoretical Chemistry Accounts. 107: 304-308. DOI: 10.1007/S00214-002-0335-0 |
0.416 |
|
2001 |
Visscher L, Eliav E, Kaldor U. Formulation and implementation of the relativistic fock-space coupled cluster method for molecules Journal of Chemical Physics. 115: 9720-9726. DOI: 10.1063/1.1415746 |
0.43 |
|
2001 |
Iliaš M, Kellö V, Visscher L, Schimmelpfennig B. Inclusion of mean-field spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties Journal of Chemical Physics. 115: 9667-9674. DOI: 10.1063/1.1413510 |
0.418 |
|
2001 |
Pernpointner M, Visscher L. Nuclear quadrupole moments for 27Al and 69Ga derived from four-component molecular coupled cluster calculations Journal of Chemical Physics. 114: 10389. DOI: 10.1063/1.1374576 |
0.394 |
|
2001 |
Fægri K, Visscher L. Relativistic calculations on thallium hydride Theoretical Chemistry Accounts. 105: 265-267. DOI: 10.1007/Pl00012383 |
0.423 |
|
2000 |
Enevoldsen T, Visscher L, Saue T, Jensen HJA, Oddershede J. Relativistic four-component calculations of indirect nuclear spin-spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3H Journal of Chemical Physics. 112: 3493-3498. DOI: 10.1063/1.480504 |
0.375 |
|
2000 |
Visscher L, Saue T. Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation Journal of Chemical Physics. 113: 3996-4002. DOI: 10.1063/1.1288371 |
0.377 |
|
2000 |
Bouten R, Baerends EJ, Van Lenthc E, Visscher L, Schreckenbach G, Ziegler T. Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation Journal of Physical Chemistry A. 104: 5600-5611. DOI: 10.1021/Jp994480W |
0.364 |
|
2000 |
Pernpointner M, Visscher L, De Jong WA, Broer R. Parallelization of Four-Component Calculations. I. Integral Generation, SCF, and Four-Index Transformation in the Dirac-Fock Package MOLFDIR Journal of Computational Chemistry. 21: 1176-1186. DOI: 10.1002/1096-987X(200010)21:13<1176::Aid-Jcc6>3.0.Co;2-E |
0.654 |
|
1999 |
Aucar GA, Saue T, Visscher L, Jensen HJA. On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties The Journal of Chemical Physics. 110: 6208-6218. DOI: 10.1063/1.479181 |
0.343 |
|
1999 |
Visscher L, Enevoldsen T, Saue T, Jensen HJA, Oddershede J. Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides Journal of Computational Chemistry. 20: 1262-1273. DOI: 10.1002/(Sici)1096-987X(199909)20:12<1262::Aid-Jcc6>3.0.Co;2-H |
0.394 |
|
1998 |
Laerdahl JK, Fægri K, Visscher L, Saue T. A fully relativistic Dirac-Hartree-Fock and second-order Møller-Plesset study of the lanthanide and actinide contraction Journal of Chemical Physics. 109: 10806-10817. DOI: 10.1063/1.477686 |
0.444 |
|
1998 |
Visscher L, Enevoldsen T, Saue T, Oddershede J. Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides Journal of Chemical Physics. 109: 9677-9684. DOI: 10.1063/1.477637 |
0.438 |
|
1998 |
De Jong WA, Styszynski J, Visscher L, Nieuwpoort WC. Relativistic and correlation effects on molecular properties: The interhalogens ClF, BrF, BrCl, IF, ICl, and IBr Journal of Chemical Physics. 108: 5177-5184. DOI: 10.1063/1.476314 |
0.684 |
|
1998 |
De Jong WA, Visscher L, Nieuwpoort WC. On the bonding and the electric field gradient of the uranyl ion Journal of Molecular Structure: Theochem. 458: 41-52. DOI: 10.1016/S0166-1280(98)00347-9 |
0.657 |
|
1997 |
De Jong WA, Visscher L, Nieuwpoort WC. Relativistic and correlated calculations on the ground, excited, and ionized states of iodine Journal of Chemical Physics. 107: 9046-9058. DOI: 10.1063/1.475194 |
0.695 |
|
1997 |
Visscher L, Saue T, Oddershede J. The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities Chemical Physics Letters. 274: 181-188. DOI: 10.1016/S0009-2614(97)00675-1 |
0.413 |
|
1997 |
Visscher L. Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 98: 68-70. DOI: 10.1007/S002140050280 |
0.448 |
|
1997 |
Visscher L, Dyall KG. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions Atomic Data and Nuclear Data Tables. 67: 207-224. DOI: 10.1006/Adnd.1997.0751 |
0.421 |
|
1997 |
Styszy?ski J, Cao X, Malli GL, Visscher L. Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn,n = 1, 2, 4, 6) Journal of Computational Chemistry. 18: 601-608. DOI: 10.1002/(Sici)1096-987X(19970415)18:5<601::Aid-Jcc1>3.0.Co;2-R |
0.438 |
|
1996 |
Visscher L, Lee TJ, Dyall KG. Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples Journal of Chemical Physics. 105: 8769-8776. DOI: 10.1063/1.472655 |
0.421 |
|
1996 |
Visscher L, Styszyñski J, Nieuwpoort WC. Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI, and HAt Journal of Chemical Physics. 105: 1987-1994. DOI: 10.1063/1.472066 |
0.415 |
|
1996 |
Visscher L, Dyall KG. Relativistic and correlation effects on molecular properties. I. The dihalogens F2, Cl2, Br2, I2, and At2 The Journal of Chemical Physics. 104: 9040-9046. DOI: 10.1063/1.471636 |
0.395 |
|
1996 |
Visscher L. On the construction of double group molecular symmetry functions Chemical Physics Letters. 253: 20-26. DOI: 10.1016/0009-2614(96)00234-5 |
0.376 |
|
1995 |
Visscher L, Dyall K. MP2 studies of relativistic effects on the linear stationary points of the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions Chemical Physics Letters. 239: 181-185. DOI: 10.1016/0009-2614(95)00435-7 |
0.314 |
|
1995 |
Visscher L, Dyall KG, Lee TJ. Kramers-restricted closed-shellCCSD theory International Journal of Quantum Chemistry. 56: 411-419. DOI: 10.1002/Qua.560560844 |
0.349 |
|
1994 |
Visscher L, Visser O, Aerts PJC, Merenga H, Nieuwpoort WC. Relativistic quantum chemistry: the MOLFDIR program package Computer Physics Communications. 81: 120-144. DOI: 10.1016/0010-4655(94)90115-5 |
0.648 |
|
1994 |
Visscher L, DeRaedt H, Nieuwpoort WC. A new configuration selection method for configuration interaction calculations Chemical Physics Letters. 227: 327-336. DOI: 10.1016/0009-2614(94)00824-8 |
0.68 |
|
1994 |
Visscher L, Nieuwpoort WC. Relativistic and electron correlation effects on the d-d spectrum of transition metal fluorides Theoretica Chimica Acta. 88: 447-472. DOI: 10.1007/Bf01113294 |
0.668 |
|
1993 |
Visscher L, Saue T, Nieuwpoort WC, Faegri K, Gropen O. The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states Journal of Chemical Physics. 99: 6704-6715. DOI: 10.1063/1.465813 |
0.444 |
|
1992 |
Visser O, Visscher L, Aerts PJC, Nieuwpoort WC. Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f 6‐manifold of an embedded EuO9−6 cluster The Journal of Chemical Physics. 96: 2910-2919. DOI: 10.1063/1.461987 |
0.697 |
|
1992 |
Visser O, Visscher L, Aerts PJC, Nieuwpoort WC. Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4 Theoretica Chimica Acta. 81: 405-416. DOI: 10.1007/Bf01134864 |
0.705 |
|
1991 |
Visscher L, Aerts PJC, Visser O, Nieuwpoort WC. Kinetic balance in contracted basis sets for relativistic calculations International Journal of Quantum Chemistry. 40: 131-139. DOI: 10.1002/Qua.560400816 |
0.694 |
|
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