A General Approach to the Optimization of the Conformation of Ring Molecules with an Application to Valinomycin

A combined modelling and experimental study of the surface energetics of alpha-lactose monohydrate

artículo científico publicado en 2010

A computational method of performing MC SCF calculations using bonded functions

A configuration interaction calculation of the potential energy surface of Li3

article published in 1977

A major advance in crystal structure prediction

artículo científico publicado en 2008

A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one

artículo científico publicado en 2014

A theoretical interpretation of the satellite peaks associated with core electron ionization of N2O

A theoretical study of the 1s photoelectron spectrum of O2

A theoretical study of the adsorption of simple molecules on MgO surfaces: CO, HCO, HOC, H2CO, HCOH, CH2OH and CH3O

A theoretical study, including correlation, of the low-lying states of the ethynyl radical

Ab initio and molecular mechanics study of polyaryl ether ketone polymers

Ab initio and molecular mechanics study ofn-phenyl phthalimide and its crystal structure

Ab initio calculations of the derivative of the static polarisability of N2and CO

Ab initio study of the symmetric reaction path of H2 with a surface V center in magnesium oxide

scholarly article by S. A. Pope et al published 15 August 1983 in Physical Review B

An experimental and computational study on the epimeric contribution to the infrared spectrum of budesonide

artículo científico publicado en 2010

An optimized force field for crystalline phases of resorcinol

Application of molecular modelling to determine the surface energy of mannitol

artículo científico publicado en 2007

Asymmetric Crystal Growth of α-Resorcinol from the Vapor Phase: Surface Reconstruction and Conformational Change Are the Culprits

scholarly article by Jamshed Anwar et al published 16 July 2007 in Angewandte Chemie International Edition

Broadband terahertz time-domain and Raman spectroscopy of explosives

Calculated energetics of torsional motion in six diphenyl molecules: benzophenone, diphenyl ether, diphenyl sulphide, diphenyl sulphone, diphenylmethane and biphenyl

Calculating the complex permittivity of powdered crystalline material at infrared and terahertz frequencies ⬇️

Calculation and display of electrostatic potentials

artículo científico publicado en 1991

Calculation and measurement of terahertz active normal modes in crystalline PETN.

artículo científico publicado en 2010

Calculation of terahertz active normal modes in organic crystals

Chapter 17 The Supporting Role of Molecular Modelling and Computational Chemistry in Polymer Analysis

Coformer Replacement as an Indicator for Thermodynamic Instability of Cocrystals: Competitive Transformation of Caffeine:Dicarboxylic Acid

Comment on the possibility of the CO chemisorption on alkali metal surface

Computational and vibrational spectroscopic studies of ipratropium bromide

artículo científico publicado en 2009

Concerted Molecular Displacements in a Thermally-Induced Solid-State Transformation in Crystals of DL-Norleucine

artículo científico publicado en 2007

Configuration interaction calculations of the Auger spectrum of CH4, HF, H2O and CO

Configuration interaction calculations of the satellite peaks associated with Cls ionization of carbon monoxide

Configuration interaction calculations of the satellite peaks in the X-ray photoelectron (ESCA) spectra of H2O, N2, CO, C3O2 and Ni(CO)4

Configuration interaction calculations of the satellite peaks observed in the core and valence photoelectron spectra of N2

article published in 1976

Conformational analysis of ephedrine using molecular mechanical, semi-empirical and ab initio quantum mechanical methods

Cooperative mechanisms of fast-ion conduction in gallium-based oxides with tetrahedral moieties

artículo científico publicado en 2007

Correlation effects and the 1s hole satellite spectrum of N2

Correlation effects in the nitrogen 1s photoelectron spectrum of nitric oxide

Co‐crystallization with Nicotinamide in Two Conformations Lowers Energy but Expands Volume

Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior

Crystal structure prediction and isostructurality of three small molecules

artículo científico publicado en 2010

Crystal structure prediction and isostructurality of three small organic halogen compounds

article

Defective non-planar surfaces of MgO

Effect of molecular size and particle shape on the terahertz absorption of a homologous series of tetraalkylammonium salts

artículo científico publicado en 2013

Electronic structures of transition-metal four-co-ordinated complexes. Part 3. Theoretical ab initio and ultraviolet photoelectron spectroscopy study of nickel(II), palladium(II), and platinum(II) bis(O,O′-diethyl dithiophosphate) square-planar com

scholarly article by Enrico Ciliberto et al published 1990 in Dalton transactions RSC

Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystals

artículo científico publicado en 2012

Evaluation and optimization of a force field for crystalline forms of mannitol and sorbitol

artículo científico publicado en 2010

Experimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid (5-chloroaspirin)

Mechanism for Polymorphic Transformation of Artemisinin during High Temperature Extrusion

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

artículo científico publicado en 2008

Modelling Studies of Crystalline PEEK

Molecular modelling of novel energetic materials

Molecule VI, a Benchmark Crystal-Structure-Prediction Sulfonimide: Are Its Polymorphs Predictable?

article

Multiplet splitting and intensity ratio in the N(1s) photoemission spectrum of NO

Novel Aspects of the Conduction Mechanisms of Electrolytes Containing Tetrahedral Moieties

Observation of vibrational asymmetry in the high resolution monochromatized XPS of hydrocarbon polymers

article

PDielec: The calculation of infrared and terahertz absorption for powdered crystals ⬇️

artículo científico publicado en 2016

Polymorphic transformation of artemisinin by high temperature extrusion

Potential interactions between boron ions and rare gases

article published in 1978

Practical application of extended valence bond diatomic calculations to the method of diatomics-in-molecules for NeHe+2

Predictability of the polymorphs of small organic compounds: Crystal structure predictions of four benchmark blind test molecules

article

Predicting spontaneous racemate resolution using recent developments in crystal structure prediction

Predicting the Spontaneous Chiral Resolution by Crystallization of a Pair of Flexible Nitroxide Radicals

Progress in crystal structure prediction

artículo científico publicado en 2011

Pseudopotential calculations of the geometry and ionization energies of palladium(II) acetylacetonate

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

article

Rationalization of Racemate Resolution: Predicting Spontaneous Resolution through Crystal Structure Prediction

Report on the sixth blind test of organic crystal structure prediction methods

artículo científico publicado en 2016

Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals

artículo científico publicado en 2009

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test

artículo científico publicado en 2009

Spherical Crystallization of Carbamazepine/Saccharin Co-Crystals: Selective Agglomeration and Purification through Surface Interactions

Spin densities in Li3

Surface-hopping trajectory calculations of collision-induced dissociation processes with and without charge transfer

Symmetry Breaking: Polymorphic Form Selection by Enantiomers of the Melatonin Agonist and Its Missing Polymorph

article published in 2012

Synthesis, Prediction, and Determination of Crystal Structures of (R/S)- and (S)-1,6-Dinitro-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dione

The GAMESS-UK electronic structure package: algorithms, developments and applications

article

The calculation of hyperfine coupling constants of NF 2 and PF 2 by UHF and CI methods

The electronic structure of VO2+, CrO3+ and MoO3+ complexes

artículo científico publicado en 1975

Theoretical interpretation of 1s hole satellite peaks of formaldehyde

Theoretical studies of protons in sodium hydroxide

Theoretical study of reactive processes in the FH+2 system by ab initio MCSCF–CI and diatomics‐in‐molecules calculations

Theoretical study, including correlation effects, of the low-energy photoelectron spectrum of ozone

Theoretical support for the identification of the microwave line at 93·174 GHz as being due to the molecular ion N2H+

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test

artículo científico publicado en 2011

Understanding the influence of morphology on the terahertz spectra of a powdered ionic crystalline system ⬇️

Vibrational spectroscopic study of budesonide

article

Vibrational spectroscopic study of fluticasone propionate

artículo científico publicado en 2008

Vibrational spectroscopic study of salbutamol hemisulphate

artículo científico publicado en 2009

Vibrational spectroscopic study of terbutaline hemisulphate

artículo científico publicado en 2008

“In-Silico Seeding”: Isostructurality and Pseudoisostructurality in a Family of Aspirin Derivatives

article published in 2013