Car–Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate

How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation

(2010) R. A. Relph et al.   SCIENCE

Direct calculations of vibrational absorption and circular dichroism spectra of alanine dipeptide analog in water: Quantum mechanical/molecular mechanical molecular dynamics simulations

(2009) Seongeun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

IR spectrum of the O–H⋯O hydrogen bond of phthalic acid monomethylester in gas phase and in CCl4 solution

(2009) Yun-an Yan et al.   JOURNAL OF MOLECULAR STRUCTURE

Assignment of the Vibrational Spectra of Enzyme-Bound Tryptophan Tryptophyl Quinones Using a Combined QM/MM Approach

(2009) Jiayun Pang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evidence To Support the Hypothesis That Promoting Vibrations Enhance the Rate of an Enzyme Catalyzed H-Tunneling Reaction

(2009) Christopher R Pudney et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A 21st century revisionist's view at a turning point in enzymology

(2009) Zachary D Nagel et al.   Nature Chemical Biology

Mechanism of quantum effects in hydrogen-bonded crystals of theK3H(SO4)2group

(2009) Dalibor Merunka et al.   PHYSICAL REVIEW B

QM/MM lineshape simulation of the hydrogen-bonded uracil NH stretching vibration of the adenine:uracil base pair in CDCl3

(2008) Yun-an Yan et al.   CHEMICAL PHYSICS LETTERS

First-Principle Molecular Dynamics Study of Selected Schiff and Mannich Bases:  Application of Two-Dimensional Potential of Mean Force to Systems with Strong Intramolecular Hydrogen Bonds

(2008) Aneta Jezierska et al.   Journal of Chemical Theory and Computation

Proton Dynamics in the Strong Chelate Hydrogen Bond of Crystalline Picolinic AcidN-Oxide. A New Computational Approach and Infrared, Raman and INS Study

(2008) Jernej Stare et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nitrile Groups as Vibrational Probes: Calculations of the CN Infrared Absorption Line Shape of Acetonitrile in Water and Tetrahydrofuran

(2008) Beth A. Lindquist et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optimized Quantum Mechanics/Molecular Mechanics Strategies for Nitrile Vibrational Probes: Acetonitrile andpara-Tolunitrile in Water and Tetrahydrofuran

(2008) Beth A. Lindquist et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deuteron momentum distribution in KD2PO4

(2008) G Reiter et al.   NEW JOURNAL OF PHYSICS

Conductivity properties of Rb3H(SeO4)2 crystals in the region of superionic phase transition

(2008) R SOBIESTIANSKAS   SOLID STATE IONICS