Advances in Quantum Chemistry: 51


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Journal of Computational Chemistry , 28 9 , Rohini C. Lochan, Martin Head-Gordon. Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules. The Journal of Chemical Physics , 16 , Journal of Computational Chemistry , 28 5 , James B. James S. Anderson, Paul W.


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Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator. Physical Chemistry Chemical Physics , 9 19 , Paul W. Using classical many-body structure to determine electronic structure: An approach using k -electron distribution functions. Rustam Z. An efficient self-consistent field method for large systems of weakly interacting components. The Journal of Chemical Physics , 20 , Laimutis Bytautas, Klaus Ruedenberg.

Correlation energy extrapolation by intrinsic scaling. Electronic energy, atomization energy, and enthalpy of formation of water. Haizhong Tang, Robert J. Doerksen, Ticora V.

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Jones, Michael L. Klein, Gregory N. Bijoy K. A Hamilton—Jacobi type equation for computing minimum potential energy paths. Molecular Physics , 4 , Computing electronic structures: A new multiconfiguration approach for excited states. Journal of Computational Physics , 1 , Chen, J. Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation. The Journal of Chemical Physics , 4 , Shustorovich, A. Chemisorption energetics. Russian Journal of Physical Chemistry , 80 1 , Brown, Andrew T. Gilbert, Lyudmila V.

Slipchenko, Sergey V. Levchenko, Darragh P. Neill, Robert A. DiStasio Jr, Rohini C. Lochan, Tao Wang, Gregory J. Beran, Nicholas A. Besley, John M. Steele, Vitaly A.


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Rassolov, Paul E. Maslen, Prakashan P. Korambath, Ross D. Byrd, Holger Dachsel, Robert J. Doerksen, Andreas Dreuw, Barry D. Dunietz, Anthony D. Dutoi, Thomas R. Furlani, Steven R.

16. Deep Learning meets quantum chemistry. Klaus-Robert Muller

Khalliulin, Phil Klunzinger, Aaron M. Lee, Michael S. Proynov, Piotr A. David Sherrill, Andrew C. Simmonett, Joseph E. Subotnik, H. Bell, Arup K. Chakraborty, Daniel M.

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Chipman, Frerich J. Keil, Arieh Warshel, Warren J. Hehre, Henry F. Gill, Martin Head-Gordon. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics , 8 27 , Waterland, M. Hurley, J. Misner, T. Wallington, S. Melo, K. Strong, R. Dumoulin, L. Castera, N. Stock, S. Teepanis Chachiyo, Jorge H. A direct method for locating minimum-energy crossing points MECPs in spin-forbidden transitions and nonadiabatic reactions. The Journal of Chemical Physics , 9 , Xantheas, Shinichiro Sugiki, Hideo Sekino. Fast electron correlation methods for molecular clusters in the ground and excited states.

Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine. Raymond D. Mountain, Anne M. Giulia Galli, Francois Gygi. Optimized materials from first principles simulations: are we there yet?. Journal of Physics: Conference Series , 16 , Chao Yang. Solving large-scale eigenvalue problems in SciDAC applications.

Baron Peters, Alexis T. Bell, Arup Chakraborty.

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Rate constants from the reaction path Hamiltonian. Reactive flux simulations for dynamically correct rates. Jana Khandogin, Darrin M. Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods. Proteins: Structure, Function, and Bioinformatics , 56 4 , Vincent Zoete, Markus Meuwly. On the influence of semirigid environments on proton transfer along molecular chains. Froyd, Joachim Curtius, Edward R.

International Journal of Mass Spectrometry , 1 , Alexis T. Challenges for the application of quantum chemical calculations to problems in catalysis.

Per-Olov Löwdin

Molecular Physics , 3 , Progress in Crystal Growth and Characterization of Materials , , Nathan I. Hammer, Robert J.

Publication details

Hinde, Robert N. Compton, Kadir Diri, Kenneth D. Jordan, Dunja Radisic, Sarah T. Stokes, Kit H. Dipole-bound anions of highly polar molecules: Ethylene carbonate and vinylene carbonate. Timothy J.

Advances in Quantum Chemistry: 51 Advances in Quantum Chemistry: 51
Advances in Quantum Chemistry: 51 Advances in Quantum Chemistry: 51
Advances in Quantum Chemistry: 51 Advances in Quantum Chemistry: 51
Advances in Quantum Chemistry: 51 Advances in Quantum Chemistry: 51
Advances in Quantum Chemistry: 51 Advances in Quantum Chemistry: 51

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