Related references
Note: Only part of the references are listed.Investigations of the Contribution of a Putative Glycine Hinge to Ryanodine Receptor Channel Gating
Joanne Euden et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2013)
Size-dependent XPS spectra of small supported Au-clusters
S. Peters et al.
SURFACE SCIENCE (2013)
Q-Chem: an engine for innovation
Anna I. Krylov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
DFT calculation of core- and valence-shell electron excitation and ionization energies of 2,1,3-benzothiadiazole C6H4SN2, 1,3,2,4-benzodithiadiazine C6H4S2N2, and 1,3,5,2,4-benzotrithiadiazepine C6H4S3N2
Yuji Takahata et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2012)
Relativistic study of tautomerism and core electron binding energies of thio- and selenocytosine
Maria Barysz et al.
STRUCTURAL CHEMISTRY (2012)
Novel glycine-dependent inactivation of NMDA receptors in cultured hippocampal neurons
Yun-Feng Zhang et al.
NEUROSCIENCE BULLETIN (2012)
Density functional theory study of the vertical ionization energies of the valence and core electrons of cyclopentadiene, pyrrole, furan, and thiophene
Delano P. Chong
CANADIAN JOURNAL OF CHEMISTRY (2011)
Accuracy of Calculated Chemical Shifts in Carbon 1s Ionization Energies from Single-Reference ab Initio Methods and Density Functional Theory
Alf Holme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Chemical shifts of carbon 1s ionization energies
Leif J. Saethre et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
On the Origins of Core-Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission and ab Initio Calculations of Glycineaq
Niklas Ottosson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Calibration and applications of the DMP2 method for calculating core electron binding energies
Jocelyne Shim et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Combined XPS and TPD study of oxygen-functionalized carbon nanofibers grown on sintered metal fibers
Dirk Rosenthal et al.
CARBON (2010)
XPS analysis of nanostructured materials and biological surfaces
D. R. Baer et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2010)
K-shell core-electron binding energies for phosphorus- and sulfur-containing molecules calculated by density functional theory
Maximiliano Segala et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2010)
Classification of osseointegrated implant surfaces: materials, chemistry and topography
David M. Dohan Ehrenfest et al.
TRENDS IN BIOTECHNOLOGY (2010)
Theoretical study of the electronic spectra of s-triazine vapour
Delano P. Chong
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE (2009)
Core electron chemical shifts of hydrogen-bonded structures
Guangde Tu et al.
CHEMICAL PHYSICS LETTERS (2009)
Additivity of Substituent Effects. Core-Ionization Energies and Substituent Effects in Fluoromethylbenzenes
Thomas X. Carroll et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
Nicholas A. Besley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Analytical representation of the Becke-Roussel exchange functional
Emil Proynov et al.
CHEMICAL PHYSICS LETTERS (2008)
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
Andrew T. B. Gilbert et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Investigation of the amino acids glycine, proline, and methionine by photoemission Spectroscopy
Oksana Plekan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
The substituent effect of the methyl group.: Carbon 1s ionization energies, proton affinities, and reactivities of the methylbenzenes
Velaug Myrseth et al.
JOURNAL OF ORGANIC CHEMISTRY (2007)
Photoemission and the shape of amino acids
O. Plekan et al.
CHEMICAL PHYSICS LETTERS (2007)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Density functional theory calculation of electron spectra of formaldehyde
DP Chong et al.
CHEMICAL PHYSICS LETTERS (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Functional dependence of core-excitation energies
O Takahashi et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Carbon 1s photoelectron spectroscopy of six-membered cyclic hydrocarbons
VM Oltedal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Accurate calculation of core-electron binding energies: Multireference perturbation treatment
S Shirai et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
EDF2: A density functional for predicting molecular vibrational frequencies
CY Lin et al.
AUSTRALIAN JOURNAL OF CHEMISTRY (2004)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
DFT calculation of core-electron binding energies
Y Takahata et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2003)
Accurate core electron binding energy calculations using small 6-31G and TZV core hole optimized basis sets
S Carniato et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
PJ Wilson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
X-ray photoelectron spectroscopy of low surface concentration mass-selected Ag clusters
JN O'Shea et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands
O Plashkevych et al.
CHEMICAL PHYSICS (2000)
The electronic structure and surface chemistry of glycine adsorbed on Cu(110)
M Nyberg et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets
DP Chong et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2000)