J. Craw

发表

Solvent effects on molecular spectra. I. Normal pressure and temperature Monte Carlo simulations of the structure of dilute pyrimidine in water

N. Hush, J. Reimers, J. Zeng, 1993 .

Theoretical and experimental studies of the barrier to amine rotation in creatinine: Influence of solvation models and explicit solvation

M. Vincent, G. Morris, I. H. Hillier, 1997 .

An MP2 study of the C2H2…CO complex and its isotopomers

W. B. Almeida, J. Craw, 1993 .

Ab initio vibrational spectrum and infrared intensity parameters in hydrogen-bonded systems. Acetylene

M. Nascimento, M. N. Ramos, J. Craw, 1991 .

Quantum-chemical studies of hydrogen bonding involving thioxoketones, thienols, thioformaldehyde and hydrogen sulfide with specific reference to the strength of intramolecular hydrogen bonds

G. Bacskay, J. Craw, 1992 .

Near doubling of H-H bond length in the [open quotes]stretched[close quotes] osmium molecular hydrogen complex [Os(NH[sub 3])[sub 4]OAc([eta][sup 2]-H[sub 2])][sup +]: A theoretical study

N. Hush, G. Bacskay, J. Craw, 1993 .

The constrained variational method

A. Hinchliffe, J. Craw, 1987 .

The structure and intermolecular interactions of a creatininedesigned–receptor complex, studied by ab initiomethods

I. H. Hillier, M. Cooper, J. Craw, 1997 .

Ab initio molecular orbital study of C1F, HF binary complexes

A. Hinchliffe, W. B. Almeida, J. Craw, 1993 .

The molecular structure of the benzene-CIF complex

W. B. Almeida, J. Craw, 1993 .

Ab initio vibrational spectra of HCN · HF and HF · HCN hydrogen-bonded dimers: mechanical and electrical anharmonicities

A. Hinchliffe, W. B. Almeida, J. Craw, 1989 .

The effect of water on the Claisen rearrangement of allyl vinyl ether:theoretical methods including explicit solvent and electron correlation

M. Vincent, I. H. Hillier, J. Guest, 1997 .

Solvation and solid state effects on the structure and energetics of the tautomers of creatinine

S. P. Greatbanks, N. Burton, I. H. Hillier, 1997 .

Ab Initio Quantum Chemical Calculations on Uranyl UO2+ 2, Plutonyl PuO2+ 2, and Their Nitrates and Sulfates.

M. Vincent, I. H. Hillier, A. Wallwork, 1995 .

Ab initio vibrational spectrum of HCN monomer, dimer and trimer

A. Hinchliffe, W. B. Almeida, J. Craw, 1989 .

The infrared spectrum of the methylidyne-phosphine dimer, (HCP)2

W. B. Almeida, J. Craw, 1991 .

Ab initio study of the cyclopropane–hydrogen fluoride dimer

M. Nascimento, J. Craw, Mozart N. Romos, 1991 .

Quantum-chemical study of the CH4⋯HCl complex

G. Bacskay, J. Craw, R. Bone, 1993 .

Solitons in finite- and infinite-length negative-defect trans-polyacetylene and the corresponding Brooker (polymethinecyanine) cations. I. Geometry

N. Hush, J. Reimers, G. Bacskay, 1992 .

Solitons in finite- and infinite-length negative-defect trans-polyacetylene and the corresponding Brooker (polymethinecyanine) cations. II. Charge density wave

N. Hush, J. Reimers, G. Bacskay, 1992 .

(HCP)2 isomeric system: coexistence of T-shaped and linear structures

Z. Slanina, W. B. Almeida, J. Craw, 1992 .

Ab initio magnetic shielding tensors of malonaldehyde

M. Nascimento, J. Craw, 1990 .

Ab initio 13C shielding parameters in acetylene clusters

M. Nascimento, J. Craw, 1990 .

Deriving dopaminergic neurons for clinical use. A practical approach

Louise C. Laurent, L. Laurent, E. Snyder, 2013, Scientific Reports.

Ground and first excited states of fractionally charged sodium atoms

M. Nascimento, J. Craw, A. Pavão, 1993 .

AB INITIO QUANTUM CHEMICAL CALCULATIONS ON URANYL UO22+, PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES

M. Vincent, I. H. Hillier, A. Wallwork, 1995 .

Towards efficient molecular wires and switches: the Brooker ions.

N. Hush, J. Reimers, G. Bacskay, 1995, Bio Systems.

Solitons in finite and infinite length negative-defect trans-polyacetylene and the corresponding Brooker (polymethinecyanine) cations. 3. Relation between predicted soliton charge-density wave structure of odd polyene anions and carbon-13 NMR chemical shifts

N. Hush, J. Reimers, J. Craw, 1993 .

Geometric conformation of the oxirane hydrogen halide dimers from Ab initio calculations

J. Craw, 1991 .

Ab initio study of the stationary points on the potential energy surface for the acetylene hydrogen-bonded tetramer

Alan Hinchliffe, Wagner B. De Almeida, A. Hinchliffe, 1991 .

Theoretical vibrational spectra of acetylene dimer: “T” and cyclic configurations

A. Hinchliffe, W. B. Almeida, J. Craw, 1989 .

STRETCHED MOLECULAR HYDROGEN COMPLEXES OF OSMIUM(II) : A QUANTUM CHEMICAL STUDY OF THE INFLUENCE OF THE TRANS LIGAND ON GEOMETRIES, SPIN-SPIN COUPLING CONSTANTS, BONDING, AND CHARGE DISTRIBUTIONS

N. Hush, G. Bacskay, J. Craw, 1994 .

Quantum chemical study of the trimethylamine—hydrogen chloride complex

G. Bacskay, J. Craw, 1994 .

Medium effects on molecular and ionic electronic spectra. Application to the lowest 1(n, π*) state of dilute pyridine in water

N. Hush, J. Reimers, J. Zeng, 1993 .