The calculation of molecular geometry by vector methodsdoi:10.1016/0022-2860(67)85006-3T. HenshallELSEVIERJournal of Molecular Structure
With the help of the molecular modeling program Hyperchem7.5 (W. Thiel 2003, HyperChemTM, Release 7.5 Pro 2002), the geometry of the compounds under study has been optimized on the basis of semi-empirical calculations65. Semi-empirical calculations were carried out using the routine Modified Ne...
The experimental geometry of gaseous water was used with RO–H = 0.957 Å and αHOH = 104.474 degrees.65 For these simulations, the system is oriented in the xy-plane with the molecular dipole along the z-axis. Fig. 4 shows how electric properties change as the CI space is truncated ...
doi:10.1007/BF00528563Jacqueline LangletHans MeerSpringer-VerlagTheoretical Chemistry AccountsJ. Langlet and H. van der Meer, Calculation of molecular geometry with the PCILO method , Theor. Chim. Acta 21, 410–412 (1971) .
Calculation of quadratic hyperpolarizabilities for organicπelectron chromphores: molecular geometry sensitivity of second-order nonlinear optical response. Kanis D R,Marks J T,Ratner M A. International Journal of Quantum Chemistry . 1992Calculation of quadratic hyperpolarizabilities for organic π electron...
CALCULATION OF RDX MOLECULAR CRYSTAL GEOMETRY AND VIBRATIONAL FREQUENCIES UNDER HYDROSTATIC PRESSURERDXCRYSTAL06ORGANIC COMPOUNDSHIGH-PRESSURE EFFECTSFirst-principles calculations of the effects of hydrostatic pressure on RDX are performed using the all-electron CRYSTAL06 program. The lattice constants and ...
Mario MottaShiwei ZhangAmerican Institute of PhysicsMotta, M.; Zhang, S. Communication: Calculation of interatomic forces and optimiza- tion of molecular geometry with auxiliary-field quantum Monte Carlo. J. Chem. Phys. 2018, 148, 181101.
THECALIXARENESOFCALCULATIONARENESTUDIES ON CALIXARENES I THE CNDO/2 CALCULATION OF EQUILIBRIUM MOLECULAR GEOMETRY OF CALIX[4]ARENE IN CONE CONFORMATIONSTUDIE...Yong LIYan Zhao ZHENGJin Liang GuO and Xin Qi SONGDepartment of Chemistry, Tsinghua University, Beijing...
STUDIES ON CALIXARENES I THE CNDO/2 CALCULATION OF EQUILIBRIUM MOLECULAR GEOMETRY OF CALIX[4]ARENE I CNDO/CALCSTUDIES ON CALIXARENES I THE CNDO/2 CALCULATION OF EQUILIBRIUM MOLECULAR GEOMETRY OF CALIX[4]ARENE IN CONE CONFORMATIONSTUDIE...中国化学快报(英文版)...
The combinatorial distance geometry method for the calculation of molecular conformation: I. A new approach to an old problem. J Theor Biol 1983;104:359 - 381.Havel TF, Kuntz ID, Crippen GM. The combinatorial distance ge- ometry method for the calculation of molecular conformation: I. A ...