Results 41 to 50 of about 15,805 (306)

A practical guide to density matrix embedding theory in quantum chemistry [PDF]

, 2016
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we
Carlos A. Jiménez-Hoyos, Frisch M. J., Garnet K.-L. Chan, Helgaker T., Qiming Sun, Sebastian Wouters, Shavitt I.   +6 more
core   +3 more sources

Non-Covalent Interactions Involving Alkaline-Earth Atoms and Lewis Bases B: An ab Initio Investigation of Beryllium and Magnesium Bonds, B···MR2 (M = Be or Mg, and R = H, F or CH3)

Inorganics, 2019
Geometries, equilibrium dissociation energies (De), intermolecular stretching, and quadratic force constants (kσ) determined by ab initio calculations conducted at the CCSD(T)/aug-cc-pVTZ level of theory, with De obtained by using the complete ...
Ibon Alkorta, Anthony C. Legon
doaj   +1 more source

The influence of orbital rotation on the energy of closed-shell wavefunctions [PDF]

, 2014
The orbital dependence of closed-shell wavefunction energies is investigated by performing doubly-occupied configuration interaction (DOCI) calculations, representing the most general class of these wavefunctions.
Ayers, Paul W, Bultinck, Patrick, De Baerdemacker, Stijn, Johnson, Paul, Kim, Taewon D, Limacher, Peter A, Van Neck, Dimitri   +6 more
core   +1 more source

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First Principles Calculations

, 2016
Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy seems to be a
Shinde, Ravindra, Tayade, Meenakshi
core   +2 more sources

Quasi-chemical study of Be$^{2+}$(aq) speciation

, 2003
Be$^{2+}$(aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically.
Alderighi, Becke, Breneman, Bruno, D Asthagiri, Fontenot, Frisch, Grabowski, Hashimoto, Kresse, Kresse, Kresse, Lawrence R Pratt, Marcos, Marcus, Markham, Martin, Marx, Marx, Marx, Paulaitis, Pearson, Pratt, Probst, Probst, Rempe, Rempe, Sanner, Stefanovich, Tissandier, Vanderbilt, Yoon   +31 more
core   +2 more sources

Review on the Application of X-ray Diffraction in Gem Identification, Synthesis and Crystal Structure Research

Yankuang ceshi, 2016
Due to the nondestructive requirements of gem testing, evaluation of precious stones shows characteristics of science and uncertainty. Gemological application of X-ray Diffraction (XRD) is specialized, with its application mainly concentrated in three ...
ZHANG Ni, LIN Chun-ming
doaj   +1 more source

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source

Simulating Strongly Correlated Quantum Systems with Tree Tensor Networks [PDF]

, 2010
We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density matrix renormalization group (DMRG) method have ...
Legeza, Örs, Murg, Valentin, Noack, Reinhard M., Verstraete, Frank   +3 more
core   +2 more sources

Sequence determinants of RNA G‐quadruplex unfolding by Arg‐rich regions

FEBS Letters, EarlyView.
We show that Arg‐rich peptides selectively unfold RNA G‐quadruplexes, but not RNA stem‐loops or DNA/RNA duplexes. This length‐dependent activity is inhibited by acidic residues and is conserved among SR and SR‐related proteins (SRSF1, SRSF3, SRSF9, U1‐70K, and U2AF1).
Naiduwadura Ivon Upekala De Silva, Puspa Kunwar, Md Ibnul Rifat Rahman, Joanna Koryo Kwao, Nathan Lehman, Zihan Zhang, Trenton Paul, Claire Cheng, Nicholas Truex, Hui‐Ting Lee, Jun Zhang   +10 more
wiley   +1 more source

Adsorption and diffusion of H2O molecule on the Be(0001) surface: A density-functional theory study

, 2011
Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H$_{2}$O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of about 0.3 eV ...
Argentina, Bengtsson, Brosseau, Carrasco, Diez, Eisenberg, Henderson, Hung, Jian Zhao, Jung, Jónsson, Kresse, Kresse, Li, Lloyd, Meng, Michaelides, Michaelides, Monkhorst, Peng Zhang, Perdew, Ping Zhang, Shu-Shen Li, Shuang-Xi Wang, Thiel, Wachowicz, Wang, Wang, Weinert, Yang, Zalkind, Zhang   +31 more
core   +1 more source