H. Bernhard Schlegel

发表

Peng Tao, H. Bernhard Schlegel, H. Schlegel, 2010, J. Comput. Chem..

Exploration of some refinements to geometry optimization methods

H. Bernhard Schlegel, Adam B. Birkholz, H. Schlegel, 2016, Theoretical Chemistry Accounts.

Software News and Updates A Toolkit to Assist ONIOM Calculations

Peng Tao, H. Bernhard Schlegel, 2010 .

Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 2002 .

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2003, J. Comput. Chem..

Using bonding to guide transition state optimization

H. Bernhard Schlegel, Adam B. Birkholz, H. Schlegel, 2015, J. Comput. Chem..

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Michael J. Frisch, Philippe Y. Ayala, H. Bernhard Schlegel, 1996, J. Comput. Chem..

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

H. Bernhard Schlegel, H. Schlegel, 2003, J. Comput. Chem..

Controlling the strong field fragmentation of ClCHO+ using two laser pulses –an ab initio molecular dynamics simulation

Xuetao Shi, H. Bernhard Schlegel, H. Schlegel, 2018, J. Comput. Chem..

Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide

H. Bernhard Schlegel, Mikhail N. Glukhovtsev, Anwar G. Baboul, 1998, J. Comput. Chem..

Theoretical aspects of physical organic chemistry : the S[N]2 mechanism

Sason Shaik, H. Bernhard Schlegel, Saul Wolfe, 1992 .

Improved algorithms for reaction path following: Higher‐order implicit algorithms

H. Bernhard Schlegel, H. Schlegel, Carlos Gonzalez, 1991 .

An ab initio direct classical trajectory study of s-tetrazine photodissociation

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2002 .

The Energetics of Valence Isomerization in the Norbornadiene-Quadricyclane System.

H. Bernhard Schlegel, Robert D. Bach, H. Schlegel, 1996, The Journal of organic chemistry.

Molecular dynamics of methanol cation (CH3OH+) in strong fields: Comparison of 800 nm and 7 μm laser fields

H. Bernhard Schlegel, Bishnu Thapa, H. Schlegel, 2014 .

MCSCF gradient calculation of transition structures in organic reactions

Fernando Bernardi, Michael A. Robb, H. Bernhard Schlegel, 1984 .

First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials

H. Bernhard Schlegel, J. Stephen Binkley, John A. Pople, 1984 .

An evaluation of three direct MC-SCF procedures

Michael A. Robb, Michael J. Frisch, H. Bernhard Schlegel, 1992 .

Hydrogen and Dihydrogen Bonding as Important Features of the Reactivity of the Bridging Hydride in Pyrazolate-Bridged Dialuminum Complexes

H. Bernhard Schlegel, Charles H. Winter, H. Schlegel, 2001 .

An improved algorithm for reaction path following

H. Bernhard Schlegel, H. Schlegel, C. Gonzalez, 1989 .

Evaluation of S2 for correlated wave functions and spin projection of unrestricted Mo/ller–Plesset perturbation theory

Wei Chen, H. Bernhard Schlegel, H. Schlegel, 1994 .

Geometry Optimization on Potential Energy Surfaces

H. Bernhard Schlegel, H. Schlegel, 1995 .

Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model

Thom Vreven, Marco Garavelli, Fernando Bernardi, 1997 .

Methods for geometry optimization of large molecules. I. An O(N2) algorithm for solving systems of linear equations for the transformation of coordinates and forces

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 1998 .

Reaction Path Following

H. Bernhard Schlegel, H. Schlegel, 2002 .

Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities

Mathew D. Halls, H. Bernhard Schlegel, M. Halls, 1998 .

A direct dynamics study of the F + C2H4 → C2H3F + H product energy distributions

William L. Hase, H. Bernhard Schlegel, Kim Bolton, 1998 .

Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential.

H. Bernhard Schlegel, H. Schlegel, Pascal Krause, 2015, The journal of physical chemistry letters.

Identification and treatment of internal rotation in normal mode vibrational analysis

Philippe Y. Ayala, H. Bernhard Schlegel, H. Schlegel, 1998 .

An efficient algorithm for calculating ab initio energy gradients using s, p Cartesian Gaussians

H. Bernhard Schlegel, H. Schlegel, 1982 .

A direct method for the location of the lowest energy point on a potential surface crossing

Michael J. Bearpark, Michael A. Robb, H. Bernhard Schlegel, 1994 .

Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters

William L. Hase, H. Bernhard Schlegel, Ellen F. Sawilowsky, 2000 .

Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O ¥- + CH3Cl

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2004 .

A direct derivative MC-SCF procedure

Thom Vreven, Michael A. Robb, Michael J. Frisch, 1996 .

Electronic structure and reactivity of dioxirane and carbonyl oxide

H. Bernhard Schlegel, Robert D. Bach, H. Schlegel, 1992 .

Geometry optimization methods for modeling large molecules

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 2003 .

Reaction Path Following in Mass-Weighted Internal Coordinates

H. Bernhard Schlegel, H. Schlegel, C. Gonzalez, 1990 .

Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation

H. Bernhard Schlegel, H. Schlegel, 1986 .

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .

Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits

Wei Chen, William L. Hase, H. Bernhard Schlegel, 1999 .

Glyoxal photodissociation . II . An ab initio direct classical trajectory study of C 2 H 2 O 2 \ CO ¿ H 2 CO

H. Bernhard Schlegel, Xiaosong Li, John M. Millam, 2001 .

Dissociative Electron Transfer, Substitution, and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths

Sason Shaik, H. Bernhard Schlegel, David Danovich, 1997 .

Unimolecular Dissociation of Formyl Halides HXCO → CO + HX (X= F, Cl): An Ab Initio Direct Classical Trajectory Study

H. Bernhard Schlegel, H. Schlegel, Smriti Anand and, 2002 .

Ab initio MO study of the thermal decomposition of fluorinated disilanes, Si2H6-nFn (n = 0, 1, 2)

H. Bernhard Schlegel, Edgar W. Ignacio, 1992 .

Some reasons not to use spin projected density functional theory

H. Bernhard Schlegel, H. Schlegel, Joanne M. Wittbrodt, 1996 .

Following gradient extremal paths

H. Bernhard Schlegel, H. Schlegel, 1992 .

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Michael J. Frisch, Gustavo E. Scuseria, H. Bernhard Schlegel, 2003 .

Ab initio classical trajectories on the Born–Oppenheimer surface: Updating methods for Hessian-based integrators

H. Bernhard Schlegel, H. Schlegel, V. Bakken, 1999 .

Structure and infrared (IR) assignments for the OLED material: N,N′-diphenyl-N,N′-bis(1-naphthyl)-1,1′-biphenyl-4,4″-diamine (NPB)

Carl P. Tripp, Mathew D. Halls, H. Bernhard Schlegel, 2001 .

An ab initio study of the thermal decomposition of dichlorosilane

H. Bernhard Schlegel, H. Schlegel, Joanne M. Wittbrodt, 1997 .

Estimating the hessian for gradient-type geometry optimizations

H. Bernhard Schlegel, H. Schlegel, 1984 .

An MC-SCF study of the thermal cycloaddition of two ethylenes

Fernando Bernardi, Michael A. Robb, H. Bernhard Schlegel, 1985 .

Transformation between Cartesian and pure spherical harmonic Gaussians

Michael J. Frisch, H. Bernhard Schlegel, M. Frisch, 1995 .

Tautomerization of formamide, 2-pyridone, and 4-pyridone: an ab initio study

Eugene M. Fluder, Peter Gund, H. Bernhard Schlegel, 1982 .

Ultrafast Radiationless Deactivation of Organic Dyes: Evidence for a Two-State Two-Mode Pathway in Polymethine Cyanines

Thom Vreven, Massimo Olivucci, Michael A. Robb, 2000 .

A redundant internal coordinate algorithm for optimization of periodic systems

Gustavo E. Scuseria, H. Bernhard Schlegel, G. Scuseria, 2001 .

ESTIMATING STRETCHING FORCE CONSTANTS FOR GEOMETRY OPTIMIZATION

H. Bernhard Schlegel, Joanne M. Wittbrodt, 1997 .

An MC-SCF study of the mechanisms for 1,3-dipolar cycloadditions

Fernando Bernardi, Michael A. Robb, H. Bernhard Schlegel, 1987 .

Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2→CO+H2CO

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2001 .

IMPROVED METHOD FOR CALCULATING PROJECTED FREQUENCIES ALONG A REACTION PATH

H. Bernhard Schlegel, Anwar G. Baboul, H. Schlegel, 1997 .

Geometry Optimization of Kringle 1 of Plasminogen Using the PM3 Semiempirical Method

Gustavo E. Scuseria, H. Bernhard Schlegel, Ödön Farkas, 2000 .

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .

An ab initio MO study of the thermal decomposition of chlorinated monosilanes, SiH4-nCln (n = 0-4)

H. Bernhard Schlegel, H. Schlegel, M. Su, 1993 .

Geometry optimization

H. Bernhard Schlegel, H. Schlegel, 2011 .

Some thoughts on reaction-path following

H. Bernhard Schlegel, H. Schlegel, 1994 .

MC SCF gradient optimization of the H2CO→H2 + CO transition structure

Michael A. Robb, H. Bernhard Schlegel, H. Schlegel, 1982 .

Geometry Optimization: 1

H. Bernhard Schlegel, H. Schlegel, 2002 .

Methods for optimizing large molecules. II. Quadratic search

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 1999 .

An ab initio quasi-classical direct dynamics investigation of the F + C2H4 → C2H3F + H product energy distributions

William L. Hase, H. Bernhard Schlegel, Kim Bolton, 1999 .