Molecular dynamics of LiF melting
|
journal
|
May 2000 |
Impeded Dimer Formation in the High-Pressure Crystal Structure of Formic Acid
|
journal
|
April 1999 |
Formic acid tetramers: structure isomers in the gas phase
|
journal
|
March 1997 |
The formic acid dimer (HCOOH)2 probed by time-resolved structure selective spectroscopy
|
journal
|
November 2003 |
On decomposition of second‐order Mo/ller–Plesset supermolecular interaction energy and basis set effects
|
journal
|
April 1990 |
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
|
journal
|
July 1967 |
General atomic and molecular electronic structure system
|
journal
|
November 1993 |
A reinvestigation of the structure of formic acid (at 98 K)
|
journal
|
January 1978 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
|
journal
|
September 1995 |
Solvation of formic acid and proton transfer in hydrated clusters
|
journal
|
April 2002 |
The crystal structure of formic acid
|
journal
|
February 1953 |
A New Five-Site Pair Potential for Formic Acid in Liquid Simulations
|
journal
|
April 1997 |
Hoover NPT dynamics for systems varying in shape and size
|
journal
|
February 1993 |
Atomic charges derived from semiempirical methods
|
journal
|
May 1990 |
The heat of dimerization of some carboxylic acids in the vapour phase determined by a spectroscopic method
|
journal
|
March 1969 |
Structural Analysis of Liquid Formic Acid Using Neutron Diffraction
|
book
|
January 1991 |
Role of the C−H···O Hydrogen Bonds in Liquids: A Monte Carlo Simulation Study of Liquid Formic Acid Using a Newly Developed Pair-Potential
|
journal
|
July 1997 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
|
journal
|
March 1995 |
X-ray and neutron scattering studies of liquid formic acid DCOOD at various temperatures and under pressure
|
journal
|
June 1999 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
|
journal
|
January 1989 |
Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH–HCOOH complexes
|
journal
|
June 1999 |
Variation with the intermolecular distance of properties dependent on the electron density in cyclic dimers with two hydrogen bonds
|
journal
|
March 2003 |
Comparison of simple potential functions for simulating liquid water
|
journal
|
July 1983 |
First-Order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules
|
journal
|
March 1976 |
Spectroscopically Determined Molecular Mechanics Model for the Intermolecular Interactions in Hydrogen-Bonded Formic Acid Dimer Structures
|
journal
|
May 2001 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
|
journal
|
May 1992 |
Evaluation of the charge penetration energy between non-orthogonal molecular orbitals using the Spherical Gaussian Overlap approximation
|
journal
|
December 1999 |
A New Five-Site Pair Potential for Formic Acid in Liquid Simulations
|
journal
|
May 1999 |
Ab initio based force field and molecular dynamics simulations of crystalline TATB
|
journal
|
April 2004 |
Neutron powder diffraction analysis of hydrogen-bonded solids. II. Structural study of formic acid at 4.5 K
|
journal
|
July 1978 |
Polymerization of Formic Acid under High Pressure
|
journal
|
February 2005 |
Hydrogen bonding in carboxylic acids—II. Monocarboxylic acids
|
journal
|
February 1963 |
Origins of Structure and Energetics of van der Waals Clusters from ab Initio Calculations
|
journal
|
November 1994 |
A new theoretical insight into the nature of intermolecular interactions in the molecular crystal of urea
|
journal
|
July 2002 |
Polymorphism in crystalline formic acid
|
journal
|
September 1970 |
Note on an Approximation Treatment for Many-Electron Systems
|
journal
|
October 1934 |
Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulationsElectronic supplementary information (ESI) available: Optimised geometries of the structures in Tables 1 and 2. See http://www.rsc.org/suppdata/cp/b1/b110872g/
|
journal
|
April 2002 |
A unified formulation of the constant temperature molecular dynamics methods
|
journal
|
July 1984 |
Low-frequency Raman spectra and molecular association in liquid formic and acetic acids
|
journal
|
June 1967 |
Microwave Spectrum of O 18 Formic Acid and Structure of Formic Acid
|
journal
|
May 1960 |
Quantum theory of cohesive properties of solids
|
journal
|
January 1956 |
A new intermolecular polarizable potential for cis-formic acid. Introduction of many-body interactions in condensed phases
|
journal
|
December 1999 |
Molecular structures of gas‐phase polyatomic molecules determined by spectroscopic methods
|
journal
|
July 1979 |
Water Molecule Interactions
|
journal
|
December 1970 |