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Gregory R. Medders, Volodymyr Babin, and Francesco Paesani . Gábor Czakó, Alexey L. Kaledin, Joel M. Bowman. Gota Kikugawa, Shotaro Ando, Jo Suzuki, Yoichi Naruke, Takeo Nakano, Taku Ohara.
Martin Olschewski, Stephan Knop, Jörg Lindner, Peter Vöhringer.
Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method. A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids. Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy. Learning about Biomolecular Solvation from Water in Protein Crystals. Michele Ceriotti, Wei Fang, Peter G. Kusalik, Ross H. McKenzie, Angelos Michaelides, Miguel A. Morales, and Thomas E. Markland .
O in MIL-53(Cr) from quantum simulations. Ritimukta Sarangi, Patrick Frank, Maurizio Benfatto, Silvia Morante, Velia Minicozzi, Britt Hedman, Keith O. Hodgson. Chem. Yuki Nagata, Ruben E. Pool, Ellen H. G. Backus, Mischa Bonn. ChemInform Abstract: The Properties of Water: Insights from Quantum Simulations. 166 publications. Krzysztof Szalewicz, Claude Leforestier, Ad van der Avoird. Please note: If you switch to a different device, you may be asked to login again with only your ACS ID. No free OH groups in liquid water.
Stephanie M. Craig, Fabian S. Menges, Chinh H. Duong, Joanna K. Denton, Lindsey R. Madison, Anne B. McCoy, Mark A. Johnson. Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments. Li, E.-G. Wang, Y. Jiang. Application to the Static Molecular Polarizability Tensor. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H David Semrouni, Gilles Ohanessian, Carine Clavaguéra. MOLECULAR BIOLOGY AT THE QUANTUM LEVEL: CAN MODERN DENSITY FUNCTIONAL THEORY FORGE THE PATH?. J.S.
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies. Nuclear quantum effects in liquid water from path-integral simulations using an Your Mendeley pairing has expired. Local-monomer calculations of the infrared spectra of water clusters. Co-ordination of water molecules in isotopic mixtures. Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling. Free energy calculations for a flexible water model. Isotope effects in liquid water by infrared spectroscopy. Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations. ab initio Carl McBride, Eva G. Noya, Juan L. Aragones, Maria M. Conde, Carlos Vega. Gary N.I. Examination of the Feynman–Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures.
Soohaeng Yoo Willow, Michael A. Salim, Kwang S. Kim, So Hirata. Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. H-bond relays in proton-coupled electron transfers. Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential. On the Effects of Temperature, Pressure, and Dissolved Salts on the Hydrogen-Bond Network of Water. Marcel D. Baer, Christopher J. Mundy, Matthew J. McGrath, I.-F. Will Kuo, J. Ilja Siepmann, Douglas J. Tobias.
Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials.
Jing Guo, Xin-Zheng Li, Jinbo Peng, En-Ge Wang, Ying Jiang. Chao Zhang, Rustam Z. Khaliullin, Daniele Bovi, Leonardo Guidoni, and Thomas D. Kühne .
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