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- JOURNAL OF PHYSICAL ORGANIC CHEMISTRY J. Phys. Org. Chem. 2004; 17: 913933
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- Linear response at the 4-component relativistic density-functional level: application to the
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- Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models
- Geometrical derivatives and magnetic properties in atomic-orbital density-based HartreeFock theory
- Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear
- Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2
- Excitation energies in density functional theory: An evaluation and a diagnostic test
- Calculation of electric dipole hypershieldings at the nuclei in the HellmannFeynman approximation
- J. Am. Chem. SOC.1992, 114, 4265-4268 4265 allyl alcohol vs that of acrolein). Alternatively, one could argue
- Range-dependent adiabatic connections A. M. Teale,1,a
- The accurate determination of molecular equilibrium structures Keld L. Bak
- Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities
- 3 January 1997 Chemical PhysicsLetters 264 (1997) 17-23
- Theor ChimActa (1988)73:55-65 9 Springer-Verlag1988
- Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
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- Molecular Physics Vol. 108, Nos. 1920, 1020 October 2010, 25792590
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- The trust-region self-consistent field method in KohnSham density-functional theory
- 1 August 1997 Chemical Physics Letters 274 (1997) 235-241
- INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 41, 729-731 (1992) The Second-Order Energy Contribution from the
- Gradient Theory Trygve Helgaker
- An electronic Hamiltonian for origin independent calculations of magnetic Trygve Helgaker
- Abstract. The convergence properties of Gaussian orbitals are studied by considering a very simple system,
- 17 March 1995 CHEMICAL ELSEVIER Chemical Physics Letters 235 (1995) 47-52
- Gauge-origin independent magneto-optical activity within coupled cluster response theory
- Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Calculating spinspin coupling constants: A method for calculating indirect nu-
- Calculations of hydrogen-bond-transmitted indirect nuclear spinspin couplings: a comparison of
- Feature Article Electron Correlation: The Many-Body Problem
- ELSEVIER Journal of Molecular Structure(Theochem)388 (1996) 231-235 Full CI calculations of the magnetizability and rotational g factor of the
- 26 March 1999 Z .Chemical Physics Letters 302 1999 437446
- Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative
- Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spinspin coupling constants in C60
- Divergence in MllerPlesset theory: A simple explanation based on a two-state model
- 24 March 2000 Z .Chemical Physics Letters 319 2000 563568
- Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions
- Electric and magnetic properties of fullerenes Dan Jonsson, Patrick Norman, Kenneth Ruud,a)
- Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory
- 1April 1994 ChemicalPhysicsLetters220 (1994) 154-160
- ELSEVIER Chemical Physics 195 (1995) 157-169 Accurate magnetizabilities of the isoelectronic series Bell-, BH,
- Basis-set convergence of the molecular electric dipole moment Asger Halkier
- 17 March 2000 Z .Chemical Physics Letters 319 2000 287295
- DOI: 10.1002/cphc.200500339 The Equilibrium Structure of Ferrocene
- Computer Physics Communications 149 (2002) 110 www.elsevier.com/locate/cpc
- Polarization consistent basis sets. V. The elements SiCl Frank Jensena)
- A stepwise atomic, valence-molecular, and full-molecular optimisation of the HartreeFock/KohnSham energy
- J. Am. Chem. SOC.1994,116, 10135-10140 10135 Magnetizability of Hydrocarbons
- First-order one-electron properties in the integral-direct coupled cluster singles and doubles model
- Brill Academic Publishers P.O. Box 9000, 2300 PA Leiden,
- A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules
- Abstract. An algorithm is presented for the ecient evaluation of two types of one-center three-electron
- Erratum: "Density-functional and electron correlated study of five linear birefringences--Kerr, CottonMouton, Buckingham, Jones and
- Excited state structures and vibronic spectra of H, CO+, HDCO+, and D&O+ using molecular gradient and Hessian techniques
- Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals
- Sternheimer shieldings and EFG polarizabilities: a density-functional theory study
- The NMR indirect nuclear spinspin coupling constants for some small rigid hydrocarbons: molecular
- Nonperturbative ab initio calculations in strong magnetic fields using London orbitals
- Optical rotation studied by density-functional and coupled-cluster methods
- A ground-state-directed optimization scheme for the KohnSham energyw Stinne Hst,*a
- The effect of correlation on molecular magnetizabilities and rotational Kenneth Ruuda)
- Faraday Discuss., 1994,99, 121-129 Basis Set Convergenceand Correlation Effects in Vibrational
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- Theor Chim Acta (1995) 90:421-439 Theoretica ChimicaActa
- The Rotational g Tensor as a Benchmark for Density-Functional Theory Calculations of Molecular
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- Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
- 28 January 2000 Z .Chemical Physics Letters 317 2000 116122
- J. Am. Chem. SOC.1987, 109, 2895-2901 2895 The Ground-State Potential Energy Surface of Diazene
- Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations
- Atomic Charges of the Water Molecule and the Water Dimer Per-Olof A strand,*, Kenneth Ruud,,| Kurt V. Mikkelsen, and Trygve Helgaker
- Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
- Nuclear shielding constants by density functional theory with gauge including atomic orbitals
- 10June 1994 ChemicalPhysicsLetters 223 ( 1994) 12-18
- This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 26272651 2627 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 26272651
- The geminal basis in explicitly correlated wave functions Sebastian Hfener a
- Solvent Effects on the NMR Parameters of H S and HCN2
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- Theoretical Studies of Nuclear Magnetic Resonance Parameters for the Proton-Exchange Pathways in Porphyrin and Porphycene
- Spin Orbit and Correlation Effects in ( )Platinum Hydride PtH
- Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism
- INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL XXI.939-940 (1982) Simple Derivation of the Potential Energy Gradientfor an Arbitrary
- Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy
- Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity
- The accuracy of ab initio molecular geometries for systems containing second-row atoms
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- Abstract. Hylleraas' paper on the ground state of the helium atom represents the rst ab initio calculation on
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- Interconversion of diborane (4) isomers John F. Stanton, Jijrgen Gauss, and Rodney J. Bartlett
- 6 June 1997 Chemical Physics Letters 271 (1997) 163-166
- REGULAR ARTICLE Relativistic four-component calculations of Buckingham
- _ OF THE CONFIGURATION-INTERACIIO~ ENERGY --_-r ) Jack SIMONS
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- J. Phys. Chem. 1988, 92, 3029-3033 Gaussian Basis Sets for High-Quality ab Initio Calculations
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- Theor ChimActa (1989) 75:111-127 (~)Springer-Verlag1989
- Volume 162,number 43 CHEMICAL PHYSICS LETTERS 20 October 1989 ACCURATE CALCULATIONS OF THE DYNAMIC DIPOLE POLARIZABILITY OF N2.
- Volume 173,number 2,3 CHEMICAL PHYSICS LETTERS 5October1990 Integration of the classical equations of motion
- Spin-orbit coupling constants in a multiconfiguration linear response approach
- Indirect nuclear spin-spin coupling constants from multiconfiguration linear response theory
- Volume191,number6 CHEMICALPHYSICSLETTERS 17April 1992 The magnetic hyperpolarizability anisotropy of the neon atom
- Spin polarization in restricted electronic structure theory: Multiconfiguration self-consistent-field calculations of hyperfine
- First-order nonadiabatic coupling matrix elements from multiconfigurational self-consistent-field response theory
- Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde
- Direct atomic orbital based self-consistent-field calculations of nonlinear molecular properties. Application to the frequency dependent
- Volume209,number 3 CHEMICALPHYSICSLETTERS 2July 1993 The nuclear spin-spin coupling in N2 and CO
- Hartree-Fock limit magnetizabilities from London orbitals Kenneth Ruud and Ttygve Helgaker
- Theor Chim Acta (1993)87:19-28 Theoretica ChimicaActa
- 12August 1994 Chemical Physics Letters 226 ( 1994) I-10
- 30 September 1994 Chemical Physics Letters 228 (1994) 233-238
- Multiconfigurational self-consistent field calculations of nuclear magnetic resonance indirect spin-spin coupling constants
- Faraday Discuss., 1994,99, 165-180 Vibrational Raman Optical Activity Calculationsusing London
- Theor Chim Acta (1995) 90:441-458 Theoretica ChimicaActa
- Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear
- 8 September1995 ChemicalPhysicsLetters243 (1995)144-150
- The integral-direct coupled cluster singles and doubles model Henrik Kocha)
- 26 April 1996 Chemical Physics Letters 253 (1996) 1-7
- 10 May 1996 Chemical Physics Letters 253 (1996) 443-447
- The molecular structure of ferrocene Henrik Koch and Poul Jo"rgensen
- Molecular Physics, 1996, Vol. 88, No. 4, 931947 MCSCF calculations of hypermagnetizabilities and nuclear shielding
- MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis-
- Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O+ + NH3 f NH4
- Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution
- 13 December 1996 ChemicalPhysicsLetters 263 (1996) 530-539
- The prediction of molecular equilibrium structures by the standard electronic wave functions
- MOLECULAR PHYSICS, 1997, VOL. 91, NO. 5, 881889 Ab initio calculation of the NMR shielding and indirect spinspin
- MOLECULAR PHYSICS, 1997, VOL. 91, NO. 5, 937950 Principles of direct 4-component relativistic SCF: application to
- Basis-set convergence of correlated calculations on water Trygve Helgaker and Wim Klopper
- The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model
- MOLECULAR PHYSICS, 1997, VOL. 92, NO. 1, 8996 Electric and magnetic properties of the nitroethene molecule
- Abstract. A systematic, high-level ab initio investigation of the water dimer has been performed. The oxygen-
- Extensive relativistic calculations on the palladium hydride molecule Merethe Sjo"voll, Hilde Fagerli, Odd Gropen, and Jan Almlofa)
- The CottonMouton effect of liquid water. Part II: The semi-continuum Kenneth Ruuda)
- Solvent effects on nuclear shieldings and spinspin couplings of hydrogen selenide
- Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
- Abstract. The convergence of NMR indirect spin-spin coupling constants with the extension of the basis set is
- Abstract. Results obtained from nonrelativistic elec-tronic structure calculations using nite Gaussian basis
- Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17
- 4 December 1998 Z .Chemical Physics Letters 297 1998 467474
- Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants
- Basis set convergence of the interaction energy of hydrogen-bonded complexes
- Accurate molecular geometries of the protonated water dimer Alexander A. Auer,a Trygve Helgaker"b and Wim Klopper*c
- Research: Science and Education 1076 Journal of Chemical Education Vol. 77 No. 8 August 2000 JChemEd.chem.wisc.edu
- Analytical calculation of nuclear magnetic resonance indirect spinspin coupling constants at the generalized gradient approximation and
- Basis-Set Completeness Profiles in Two Dimensions ALEXANDER A. AUER,1
- Abstract. The second-order correlation energy of MllerPlesset perturbation theory is computed for the
- Molecular equilibrium structures from experimental rotational constants and calculated vibrationrotation interaction constants
- The efficient optimization of molecular geometries using redundant internal coordinates
- Density-functional theory of linear and nonlinear time-dependent molecular properties
- Publisher's Note: ``A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD,,T... gradients''
- Int. J. Mol. Sci. 2003, 4, 143-157 International Journal of
- Calculations of two-photon absorption cross sections by means of density-functional theory
- Density functional theory of nonlinear triplet response properties with applications to phosphorescence
- Density functional theory calculation of electronic circular dichroism using London orbitals
- Potential Energy and Spin-Spin Coupling Constants Surface of Glycolaldehyde Tomasz Ratajczyk, Magdalena Pecul,* and Joanna Sadlej
- WILEY-VCH Khn & Weyh Satz und Medien M. Kaupp Freiburg
- Conformational Effects on the Optical Rotation of Alanine and Proline Magdalena Pecul,*,,, Kenneth Ruud, Antonio Rizzo, and Trygve Helgaker|
- The trust-region self-consistent field method: Towards a black-box optimization in HartreeFock and KohnSham theories
- MAGNETIC RESONANCE IN CHEMISTRY Magn. Reson. Chem. 2004; 42: S117S127
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 37533763 PII: S0953-4075(04)82115-1
- A comparison of polarization and bond functions for density functional calculations
- A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilitiesk
- Atmospheric Chemistry of CHF2CHO: Study of the IR and UV-Vis Absorption Cross Sections, Photolysis, and OH-, Cl-, and NO3-Initiated Oxidation
- Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
- A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
- Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory
- Assessment of a Coulomb-attenuated exchangecorrelation energy Michael J. G. Peach,a
- The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides
- Rotational g Tensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized
- Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes
- A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory
- Linear-scaling implementation of molecular electronic self-consistent field theory
- Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations
- Explicit Electron Correlation by a Combined Use of Gaussian-Type Orbitals and Gaussian-Type Geminals
- Supplementary Information for : Excitation Energies in Density Functional Theory
- Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable
- The quantum-chemical calculation of NMR indirect spinspin coupling constants Trygve Helgaker a,*, Michal Jaszun ski b
- Molecular Physics Vol. 106, Nos. 1618, 20 August20 September 2008, 21072143
- Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules
- Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory
- Accurate calculation and modeling of the adiabatic connection in density functional theory
- Published: March 02, 2011 r 2011 American Chemical Society 2308 dx.doi.org/10.1021/jp109428g |J. Phys. Chem. A 2011, 115, 23082315
- Author's personal copy Spin flipping in ring-coupled-cluster-doubles theory
- Choice of exchange-correlation functional for computing NMR indirect spinspin coupling constants
- An efficient density-functional-theory force evaluation for large molecular systems
- Physica Scripta. Vol. 46,354-356, 1992. The Hydrogen Atom in Crossed Static Electromagnetic and
- Chemical Physics 172 ( 1993) 13-20 North-Holland
- Publications, Trygve Helgaker 1. T. U. Helgaker,
- Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave functionbasis set calculations
- A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians
- Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O
- GIAO shielding constants and indirect spinspin coupling constants: performance of density functional methods
- A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD,,T... gradients
- MOLECULAR PHYSICS, 1999, VOL. 96, NO. 4, 653671 The calculation of molecular geometrical properties in the
- Volume 204, number 5.6 CHEMICAL,PHYSICS LETTERS 26 March 1993 Nuclear magnetic shielding tensor for the ethylenic carbon atom
- Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances
- Multiconfigurational self-consistent field calculations of nuclear shieldin& using London atomic orbitals
- Second-order MllerPlesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory
- Rovibrationally averaged magnetizability, rotational g factor, and indirect spinspin coupling of the hydrogen fluoride molecule
- Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function
- Quadratic Response Functions in a Second-Order Polarization Propagator Framework Jeppe Olsen and Poul Jrgensen*
- Maps of current density using density-functional methods A. Soncini,1,a
- ORGANIC MASS SPECTROMETRY, VOL. 28, 1262-1269 (1993) Mechanism, Energetics, Kinetics and Dynamics of
- 30 December 1994 ELSEVIER Chemical Physics Letters 231 ( 1994) 387-394
- Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets
- Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals
- A closed-shell coupled-cluster treatment of the BreitPauli first-order relativistic energy correction
- Volume 83, number 1 CHEMICAL PKYSICS LEZTERS 1 October 1981 BASIS SET CONSIDERATIONS FOR THE CALCULA TION OF GRADIENTS
- Theor Chim Acta (1994) 89:157-168 Theoretica Chimica Acta
- HartreeFock and KohnSham atomic-orbital based time-dependent response theory
- Perturbation-dependent atomic orbitals for the calculation of spin-rotation constants and rotational g tensors
- Coupled-cluster connected-quadruples corrections to atomization energies
- Abstract. Multiple basis sets are used in calculations of perturbational corrections for triples replacements in the
- Parity-violating interaction in H2O2 calculated from density-functional theory
- INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XXVI, 275-291 (1984) A Second-Quantization Approach to the Analytical
- Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
- A Theoretical Study on Hydrogen Transport Mechanism in SrTio3
- The scientific case for eInfrastructure in Norway
- Advanced Review Multi-electron integrals
- THE JOURNAL OF CHEMICAL PHYSICS 135, 194109 (2011) Dispersion interactions in density-functional theory
- A Theoretical Study on Hydrogen Transport Mechanism in SrTio3
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- Advanced Review Multi-electron integrals
- Published: January 11, 2012 r 2012 American Chemical Society 543 dx.doi.org/10.1021/cr2002239 |Chem. Rev. 2012, 112, 543631
- Calculation of the two-electron Darwin term using explicitly correlated wave functions