Computational studies of molecular hydrogen binding affinities : The role of dispersion forces, electrostatics, and orbital interactions von LOCHAN, Rohini C, HEAD-GORDON, Martin

Volltext

Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules von Lochan, Rohini C., Head-Gordon, Martin

Volltext

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method von Jung, Yousung, Lochan, Rohini C, Dutoi, Anthony D, Head-Gordon, Martin

Volltext

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation von Benighaus, Tobias, DiStasio, Robert A, Lochan, Rohini C, Chai, Jeng-Da, Head-Gordon, Martin

Volltext

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals von Khaliullin, Rustam Z, Cobar, Erika A, Lochan, Rohini C, Bell, Alexis T, Head-Gordon, Martin

Volltext

Interaction of Molecular Hydrogen with Open Transition Metal Centers for Enhanced Binding in Metal-Organic Frameworks: A Computational Study von Lochan, Rohini C, Khaliullin, Rustam Z, Head-Gordon, Martin

Volltext

Scaled Opposite Spin Second Order Møller−Plesset Theory with Improved Physical Description of Long-Range Dispersion Interactions von Lochan, Rohini C, Jung, Yousung, Head-Gordon, Martin

Volltext

Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller−Plesset Perturbation Theory von Lochan, Rohini C, Shao, Yihan, Head-Gordon, Martin

Volltext

Advances in methods and algorithms in a modern quantum chemistry program package von Shao, Yihan, Molnar, Laszlo Fusti, Jung, Yousung, Kussmann, Jörg, Ochsenfeld, Christian, Brown, Shawn T, Gilbert, Andrew T B, Slipchenko, Lyudmila V, Levchenko, Sergey V, O'Neill, Darragh P, DiStasio, Jr, Robert A, Lochan, Rohini C, Wang, Tao, Beran, Gregory J O, Besley, Nicholas A, Herbert, John M, Lin, Ching Yeh, Van Voorhis, Troy, Chien, Siu Hung, Sodt, Alex, Steele, Ryan P, Rassolov, Vitaly A, Maslen, Paul E, Korambath, Prakashan P, Adamson, Ross D, Austin, Brian, Baker, Jon, Byrd, Edward F C, Dachsel, Holger, Doerksen, Robert J, Dreuw, Andreas, Dunietz, Barry D, Dutoi, Anthony D, Furlani, Thomas R, Gwaltney, Steven R, Heyden, Andreas, Hirata, So, Hsu, Chao-Ping, Kedziora, Gary, Khalliulin, Rustam Z, Klunzinger, Phil, Lee, Aaron M, Lee, Michael S, Liang, Wanzhen, Lotan, Itay, Nair, Nikhil, Peters, Baron, Proynov, Emil I, Pieniazek, Piotr A, Rhee, Young Min, Ritchie, Jim, Rosta, Edina, Sherrill, C David, Simmonett, Andrew C, Subotnik, Joseph E, Woodcock, 3rd, H Lee, Zhang, Weimin, Bell, Alexis T, Chakraborty, Arup K, Chipman, Daniel M, Keil, Frerich J, Warshel, Arieh, Hehre, Warren J, Schaefer, 3rd, Henry F, Kong, Jing, Krylov, Anna I, Gill, Peter M W, Head-Gordon, Martin

Volltext

Analytical gradient of restricted second-order Møller–Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex von Rhee, Young Min, DiStasio, Robert A., Lochan, Rohini C., Head-Gordon, Martin

Volltext

Identity of Green Plant Reaction Centers from Quantum Chemical Determination of Redox Potentials of Special Pairs von Datta, Sambhu N., Parandekar, Priya V., Lochan, Rohini C.

Volltext