Physical Chemistry Chemical Physics : Pccp
-
Publication Venue For
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.. 24:28700-28781. 2022
- SABRE enhancement with oscillating pulse sequences.. 24:16462-16470. 2022
- Phase coherent excitation of SABRE permits simultaneous hyperpolarization of multiple targets at high magnetic field.. 24:7214-7223. 2022
- Water-polyamide chemical interplay in desalination membranes explored by ambient pressure X-ray photoelectron spectroscopy.. 22:15658-15663. 2020
- Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor-bridge-acceptor compounds.. 22:9664-9676. 2020
- Electron transfer characteristics of 2'-deoxy-2'-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability.. 20:26063-26067. 2018
- Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface.. 20:28425-28434. 2018
- Thermodynamically accessible titanium clusters TiN, N = 2-32.. 20:13962-13973. 2018
- First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.. 18:5005-5011. 2016
- Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime.. 17:30854-30866. 2015
- Fano resonance in a gold nanosphere with a J-aggregate coating.. 17:24931-24936. 2015
- Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.. 17:7373-7385. 2015
- Native like helices in a specially designed β peptide in the gas phase.. 17:5376-5385. 2015
- Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.. 17:1025-1038. 2015
- Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals.. 15:15518-15527. 2013
- Molecular sentinel-on-chip for SERS-based biosensing.. 15:6008-6015. 2013
- Exploring a charge-central strategy in the solution of Poisson's equation for biomolecular applications. 15:129-141. 2013
- Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives.. 14:16002-16013. 2012
- Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex.. 14:13881-13889. 2012
- Redox redux.. 14:13728. 2012
- Liquid water simulations with the density fragment interaction approach.. 14:7700-7709. 2012
- Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations.. 14:1827-1845. 2012
- Charge exchange in collisions of beryllium with its ion. 13:19026-19035. 2011
- Formation and dynamics of van der Waals molecules in buffer-gas traps. 13:19125-19141. 2011
- Influence of pulling handles and device stiffness in single-molecule force spectroscopy.. 13:1836-1842. 2011
- Structure and binding of the H4 histone tail and the effects of lysine 16 acetylation.. 13:2911-2921. 2011
- Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.. 12:416-421. 2010
- Functional nanostructures from surface chemistry patterning.. 9:207-225. 2007
- An experimental and theoretical study of ring closing dynamics in HN3.. 8:1690-1696. 2006
- The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates.. 8:63-67. 2006
- Growth of aligned SWNT arrays from water-soluble molecular clusters for nanotube device fabrication. 1077-1079. 2004