X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study

On the Origins of Core−Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission andab InitioCalculations of Glycineaq

(2011) Niklas Ottosson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The influences of water solvent on the structures and stabilities of Na+–AD conformers

(2010) J. F. Fan et al.   AMINO ACIDS

An analysis of the NEXAFS spectra of a molecular crystal: α-glycine

(2010) Craig P. Schwartz et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice

(2010) M. Leetmaa et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Monopeptide versus Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine via X-ray Absorption Spectroscopy

(2010) Janel S. Uejio et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic Study of Soft X-ray Spectra of Poly(Dg)·Poly(Dc) and Poly(Da)·Poly(Dt) DNA Duplexes

(2010) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Refinement of DNA Structures through Near-Edge X-ray Absorption Fine Structure Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides, and Nucleotides

(2010) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation Effect on the Conformations of Alanine Dipeptide: Integral Equation Approach

(2010) Ryosuke Ishizuka et al.   Journal of Physical Chemistry Letters

X-ray absorption spectra of graphene from first-principles simulations

(2010) Weijie Hua et al.   PHYSICAL REVIEW B

X-Ray Absorption Signatures of the Molecular Environment in Water and Ice

(2010) Wei Chen et al.   PHYSICAL REVIEW LETTERS

Investigation of protein conformation and interactions with salts via X-ray absorption spectroscopy

(2010) C. P. Schwartz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

X-ray spectromicroscopy study of competitive adsorption of protein and peptide onto polystyrene-poly(methyl methacrylate)

(2009) Bonnie O. Leung et al.   Biointerphases

Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes

(2009) Bin Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Carbon-deuterium vibrational probes of peptide conformation: Alanine dipeptide and glycine dipeptide

(2009) C. S. Miller et al.   JOURNAL OF CHEMICAL PHYSICS

Water and Alanine: From Puddles(32) to Ponds(49)

(2009) Jonathan M. Mullin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Amide I Bands of Terminally Blocked Alanine in Solutions Investigated by Infrared Spectroscopy and Density Functional Theory Calculation: Hydrogen-Bonding Interactions and Solvent Effects

(2009) Maeng-Eun Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Local Electronic Structure of Functional Groups in Glycine As Anion, Zwitterion, and Cation in Aqueous Solution

(2009) Johan Gråsjö et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

(2008) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Cation-Specific Interactions with Carboxylate in Amino Acid and Acetate Aqueous Solutions: X-ray Absorption andab initioCalculations

(2008) Emad F. Aziz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Density Functional Calculations of Near-Edge X-Ray and Optical Absorption Spectra of Liquid Water Using Nonperiodic Boundary Conditions: The Role of Self-Interaction and Long-Range Effects

(2008) Giuseppe Brancato et al.   PHYSICAL REVIEW LETTERS