about
Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableThe Dalton quantum chemistry program systemCommunication: Analytic gradients in the random-phase approximation.MOLCAS 7: the next generation.Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations.Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions.On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes.Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections.Accurate ab initio density fitting for multiconfigurational self-consistent field methods.Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene.Attractive electron-electron interactions within robust local fitting approximations.Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability.Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method.Analytical gradients of the state-average complete active space self-consistent field method with density fitting.Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.Fast noniterative orbital localization for large molecules.Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistryAtomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiencySystematic truncation of the virtual space in multiconfigurational perturbation theoryDivide–Expand–Consolidate Second-Order Møller–Plesset Theory with Periodic Boundary ConditionsAnalytical gradients of the second-order Møller-Plesset energy using Cholesky decompositionsMOLCAS-a software for multiconfigurational quantum chemistry calculationsCoupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky DecompositionsIntroduction to Response TheoryCholesky Decomposition Techniques in Electronic Structure TheorySpin flipping in ring-coupled-cluster-doubles theoryThe CCSD(T) model with Cholesky decomposition of orbital energy denominatorsCalibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation EnergiesAb InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky DecompositionsDensity fitting with auxiliary basis sets from Cholesky decompositionsGas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theoryAnalytic derivatives for the Cholesky representation of the two-electron integralsTheoretical pressure and dielectric second virial coefficients of CO-ArCoupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexesQuartic scaling evaluation of canonical scaled opposite spin second-order Møller–Plesset correlation energy using Cholesky decompositions
P50
Q29396781-5E2E629B-689E-40FF-88C0-ACC8128251B1Q29950691-6AD2E7D0-B6AE-4C71-82D7-C4917C96A13CQ34978715-51428360-062E-46FC-A3D2-2D0199F01331Q39888198-461BEB6B-72B8-433E-A1F7-3F6DC3DA0172Q40296032-9448E7A7-C94B-4235-A5D3-63247292F396Q41230962-E3EC035D-E1D6-4A86-90BC-1DC74A29C408Q44988741-85CDB89B-75F3-44D9-89E4-7D06624DDBFFQ46144410-36AC8B46-CFB0-4C1B-898A-E0CFF8ECE589Q46344908-102319C8-6931-4BF5-A16A-EAE0BB9B66B1Q46433534-6BC8A5D9-CDB8-4AAB-B480-66672C1F1F8EQ46485746-8D4F8447-CE61-4DCC-A53F-C015A4AE0074Q46823499-95DD7B18-02F0-4F6F-810F-353DD9BF44B5Q46896692-A4938019-57C0-4530-B4A6-BE7F52881BCCQ46897332-E9884C6D-4473-4C7C-8F5C-04FE8B88B1BBQ48054752-8555A965-A996-4D9D-9D29-02863E7D4925Q50638812-C35AD987-8B50-4FFC-BED7-41529CE7A453Q50872830-69299433-5827-42A0-B0B3-6FDFACD8A79FQ51088819-2F7CBF72-122D-4DCD-A08F-BF49057841D5Q51913909-6609E0D8-D1A1-4910-B03E-95B17AD5571EQ51928895-D8D55377-3C67-4878-8B8E-35DD6309FA57Q58205633-B81FAAB7-D1E7-4B97-ACF6-89A9DFE40CDCQ59463965-BB5AA0EE-B4A7-4017-9A62-ADBEE46F35EAQ59464275-3A1E3E5F-E7E6-4A61-9625-F4EFB2E61F5DQ59464288-2E6ABB85-A7E5-4FBA-815A-1F33757FE8A8Q59464489-028BE421-46A9-44CA-8F88-6460DD882C46Q59464491-85C6D993-8656-4481-BFAC-4E909F623A6EQ59464495-9FB2F510-CB60-4FBA-9C26-ED891789F6FAQ59464497-9230265A-B09F-4CAB-863E-C925B57232C8Q59464499-C85485DE-BBF2-481F-8B81-8C793DB9BEF1Q59464501-C390153A-BED8-4D90-95F2-51EDECD3ACF0Q59464502-13CB2A2F-628B-4311-AFCD-FAE899D34F5FQ59464505-4E2FDCFA-E42E-476A-B7B0-416AD0386AB8Q59464506-AD0D0DAE-2285-46AD-B7CE-569C4B1A864CQ59464508-2966BCD3-2906-4091-9B7D-35B9ED08709DQ59464511-A7EC60E5-C476-45BD-938B-D9C52068B586Q59464514-E9F53929-F121-4106-A44E-F639DF3BF25AQ59464518-7FBE6BEF-D0E9-49F3-9D7E-743F663C9E54Q59464521-27565BC0-01BE-48D4-A204-EEC0965E16D9Q59464525-83BBC8D8-81C3-420B-BA9A-23B8FED574FDQ59464527-5560E259-EA41-4F89-9376-582CABABAF9C
P50
description
Danish chemist and professor at University of Oslo
@en
Deens professor
@nl
dansk kjemiker og professor ved Universitetet i Oslo
@nb
dansk kjemiker og professor ved Universitetet i Oslo
@nn
name
Thomas Bondo Pedersen
@ast
Thomas Bondo Pedersen
@da
Thomas Bondo Pedersen
@de
Thomas Bondo Pedersen
@en
Thomas Bondo Pedersen
@es
Thomas Bondo Pedersen
@ga
Thomas Bondo Pedersen
@nb
Thomas Bondo Pedersen
@nl
Thomas Bondo Pedersen
@nn
Thomas Bondo Pedersen
@sl
type
label
Thomas Bondo Pedersen
@ast
Thomas Bondo Pedersen
@da
Thomas Bondo Pedersen
@de
Thomas Bondo Pedersen
@en
Thomas Bondo Pedersen
@es
Thomas Bondo Pedersen
@ga
Thomas Bondo Pedersen
@nb
Thomas Bondo Pedersen
@nl
Thomas Bondo Pedersen
@nn
Thomas Bondo Pedersen
@sl
prefLabel
Thomas Bondo Pedersen
@ast
Thomas Bondo Pedersen
@da
Thomas Bondo Pedersen
@de
Thomas Bondo Pedersen
@en
Thomas Bondo Pedersen
@es
Thomas Bondo Pedersen
@ga
Thomas Bondo Pedersen
@nb
Thomas Bondo Pedersen
@nl
Thomas Bondo Pedersen
@nn
Thomas Bondo Pedersen
@sl
P106
P108
P1053
B-8646-2008
P108
P21
P27
P31
P3829
P496
0000-0001-8967-6055
P569
1970-01-01T00:00:00Z